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=80168 datafilename=mo_orbital_nwchemarrows-2025-2-10-20-15-188161.out-346432-2025-2-11-6:37:2
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-11-29-18-5-180060.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 180060 ########################
#
# NWChemJobId: 656620e7159ea7a9238d1e0e
#
# NWChem Input Generation (tnt_submit5) - The current time is Tue Nov 28 09:18:07 2023
# - adding tag osmiles:O[N](=[OH])c1n[nH]c(=O)[nH]1:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 180060
# - mformula = C2H4N4O3
# - name = O[N](=[OH])c1n[nH]c(=O)[nH]1
# - smiles = O[N](=[OH])c1n[nH]c(=O)[nH]1
# - csmiles = O[N](=[OH])c1n[nH]c(=O)[nH]1
# - InChI = InChI=1S/C2H4N4O3/c7-2-3-1(4-5-2)6(8)9/h8-9H,(H2,3,4,5,7)
# - InChIKey = KBQCVUCZGDVFEZ-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 2
# - 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 _/ \_ H
# ____ _/ \__ ___
# \__ __/
# N N
#
#
#
# \ /
# \ |
# | /
# \ |
# /
# _________ |
# /
# N ___________/
# \
# \
# \_
# \
# \
# \
# ___
# __/ O
# N ____
# __/
#
# / \
# | \_
# / \
# | \
# /
# H
#
# O
# _______
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1"
#machinejob:Shirky
#vtag= osmiles:O[N](=[OH])c1n[nH]c(=O)[nH]1:osmiles
echo
start dft-b3lyp-180060
memory 1900 mb
charge 2
geometry units angstroms print xyz noautosym
O 3.18186 -0.94733 0.60766
N 2.30934 0.18081 0.36767
O 2.18885 0.82764 1.38945
H 2.40172 0.31264 2.20468
C 2.89041 1.04694 -0.62805
N 2.59111 2.31455 -0.68246
N 3.32177 2.78089 -1.74571
H 3.31654 3.75047 -2.04925
C 4.06009 1.75653 -2.31415
O 4.82367 1.81068 -3.25598
N 3.76083 0.64262 -1.58770
H 4.18277 -0.25098 -1.77669
H 2.61518 -1.68003 0.29649
end
basis "ao basis" cartesian print
C library "6-311++G(2d,2p)"
H library "6-311++G(2d,2p)"
N library "6-311++G(2d,2p)"
O library "6-311++G(2d,2p)"
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
driver; default; maxiter 50; clear; end
task dft optimize ignore
task dft freq numerical
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.576000 1.172000 2.096000 2.126000 2.126000 1.172000 2.096000 1.576000 2.126000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-180060.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
33
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-180060.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
34
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 180060 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
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 = arrow11
program = /home/bylaska/bin/nwchem
date = Wed Nov 29 18:05:05 2023
compiled = Fri_Nov_25_17:04:29_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-108-ge5930de
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-11-29-18-5-180060.nw
prefix = dft-b3lyp-180060.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
---------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.04836941 -2.03428485 1.41040015
2 N 7.0000 -0.92088941 -0.90614485 1.17041015
3 O 8.0000 -1.04137941 -0.25931485 2.19219015
4 H 1.0000 -0.82850941 -0.77431485 3.00742015
5 C 6.0000 -0.33981941 -0.04001485 0.17469015
6 N 7.0000 -0.63911941 1.22759515 0.12028015
7 N 7.0000 0.09154059 1.69393515 -0.94296985
8 H 1.0000 0.08631059 2.66351515 -1.24650985
9 C 6.0000 0.82986059 0.66957515 -1.51140985
10 O 8.0000 1.59344059 0.72372515 -2.45323985
11 N 7.0000 0.53060059 -0.44433485 -0.78495985
12 H 1.0000 0.95254059 -1.33793485 -0.97394985
13 H 1.0000 -0.61504941 -2.76698485 1.09923015
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 473.5558570440
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.44623
2 Stretch 1 13 0.97714
3 Stretch 2 3 1.21529
4 Stretch 2 5 1.44197
5 Stretch 3 4 0.98749
6 Stretch 5 6 1.30360
7 Stretch 5 11 1.35722
8 Stretch 6 7 1.37180
9 Stretch 7 8 1.01600
10 Stretch 7 9 1.38476
11 Stretch 9 10 1.21368
12 Stretch 9 11 1.36311
13 Stretch 11 12 1.00612
14 Bend 1 2 3 109.60134
15 Bend 1 2 5 109.87802
16 Bend 2 1 13 100.49757
17 Bend 2 3 4 113.27548
18 Bend 2 5 6 121.35741
19 Bend 2 5 11 124.59347
20 Bend 3 2 5 107.50748
21 Bend 5 6 7 103.92333
22 Bend 5 11 9 105.91314
23 Bend 5 11 12 131.78693
24 Bend 6 5 11 114.04241
25 Bend 6 7 8 123.58938
26 Bend 6 7 9 110.52887
27 Bend 7 9 10 128.38841
28 Bend 7 9 11 105.58561
29 Bend 8 7 9 125.87705
30 Bend 9 11 12 122.25006
31 Bend 10 9 11 126.02538
32 Torsion 1 2 3 4 -21.27104
33 Torsion 1 2 5 6 -154.86599
34 Torsion 1 2 5 11 26.13367
35 Torsion 2 5 6 7 -179.53701
36 Torsion 2 5 11 9 179.86859
37 Torsion 2 5 11 12 -2.72748
38 Torsion 3 2 1 13 126.28838
39 Torsion 3 2 5 6 -35.64978
40 Torsion 3 2 5 11 145.34989
41 Torsion 4 3 2 5 -140.66414
42 Torsion 5 2 1 13 -115.78610
43 Torsion 5 6 7 8 -179.34956
44 Torsion 5 6 7 9 -0.09755
45 Torsion 5 11 9 7 -0.78795
46 Torsion 5 11 9 10 178.94752
47 Torsion 6 5 11 9 0.80333
48 Torsion 6 5 11 12 178.20726
49 Torsion 6 7 9 10 -179.15744
50 Torsion 6 7 9 11 0.56962
51 Torsion 7 6 5 11 -0.43810
52 Torsion 7 9 11 12 -178.49933
53 Torsion 8 7 9 10 0.07356
54 Torsion 8 7 9 11 179.80062
55 Torsion 10 9 11 12 1.23615
XYZ format geometry
-------------------
13
geometry
O -0.04836941 -2.03428485 1.41040015
N -0.92088941 -0.90614485 1.17041015
O -1.04137941 -0.25931485 2.19219015
H -0.82850941 -0.77431485 3.00742015
C -0.33981941 -0.04001485 0.17469015
N -0.63911941 1.22759515 0.12028015
N 0.09154059 1.69393515 -0.94296985
H 0.08631059 2.66351515 -1.24650985
C 0.82986059 0.66957515 -1.51140985
O 1.59344059 0.72372515 -2.45323985
N 0.53060059 -0.44433485 -0.78495985
H 0.95254059 -1.33793485 -0.97394985
H -0.61504941 -2.76698485 1.09923015
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.73298 | 1.44623
3 O | 2 N | 2.29657 | 1.21529
4 H | 3 O | 1.86609 | 0.98749
5 C | 2 N | 2.72493 | 1.44197
6 N | 5 C | 2.46345 | 1.30360
7 N | 6 N | 2.59233 | 1.37180
8 H | 7 N | 1.91996 | 1.01600
9 C | 7 N | 2.61681 | 1.38476
10 O | 9 C | 2.29353 | 1.21368
11 N | 5 C | 2.56477 | 1.35722
11 N | 9 C | 2.57591 | 1.36311
12 H | 11 N | 1.90129 | 1.00612
13 H | 1 O | 1.84653 | 0.97714
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 O | 13 H | 100.50
1 O | 2 N | 3 O | 109.60
1 O | 2 N | 5 C | 109.88
3 O | 2 N | 5 C | 107.51
2 N | 3 O | 4 H | 113.28
2 N | 5 C | 6 N | 121.36
2 N | 5 C | 11 N | 124.59
6 N | 5 C | 11 N | 114.04
5 C | 6 N | 7 N | 103.92
6 N | 7 N | 8 H | 123.59
6 N | 7 N | 9 C | 110.53
8 H | 7 N | 9 C | 125.88
7 N | 9 C | 10 O | 128.39
7 N | 9 C | 11 N | 105.59
10 O | 9 C | 11 N | 126.03
5 C | 11 N | 9 C | 105.91
5 C | 11 N | 12 H | 131.79
9 C | 11 N | 12 H | 122.25
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
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" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42 43 44 45
46 47 48 49 50
51 52 53 54 55
Variables with the same non-blank name are constrained to be equal
Using diagonal initial Hessian
Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10
--------
Step 0
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.04836941 -2.03428485 1.41040015
2 N 7.0000 -0.92088941 -0.90614485 1.17041015
3 O 8.0000 -1.04137941 -0.25931485 2.19219015
4 H 1.0000 -0.82850941 -0.77431485 3.00742015
5 C 6.0000 -0.33981941 -0.04001485 0.17469015
6 N 7.0000 -0.63911941 1.22759515 0.12028015
7 N 7.0000 0.09154059 1.69393515 -0.94296985
8 H 1.0000 0.08631059 2.66351515 -1.24650985
9 C 6.0000 0.82986059 0.66957515 -1.51140985
10 O 8.0000 1.59344059 0.72372515 -2.45323985
11 N 7.0000 0.53060059 -0.44433485 -0.78495985
12 H 1.0000 0.95254059 -1.33793485 -0.97394985
13 H 1.0000 -0.61504941 -2.76698485 1.09923015
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 473.5558570440
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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: -518.90273763
Renormalizing density from 68.00 to 66
Non-variational initial energy
------------------------------
Total energy = -513.371843
1-e energy = -1600.991115
2-e energy = 614.063415
HOMO = -0.798472
LUMO = -0.738886
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.movecs
Time after variat. SCF: 6.0
Time prior to 1st pass: 6.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.0245419326 -9.96D+02 1.52D-02 4.15D+00 17.9
d= 0,ls=0.0,diis 2 -515.7764740217 6.25D+00 1.37D-02 3.57D+01 30.2
d= 0,ls=0.0,diis 3 -521.8193550894 -6.04D+00 7.43D-03 4.76D+00 42.8
d= 0,ls=0.0,diis 4 -522.2526391796 -4.33D-01 4.88D-03 1.52D+00 55.4
d= 0,ls=0.0,diis 5 -522.3734468136 -1.21D-01 3.66D-03 7.42D-01 67.8
Resetting Diis
d= 0,ls=0.0,diis 6 -522.4167159537 -4.33D-02 1.47D-03 3.51D-01 79.8
d= 0,ls=0.0,diis 7 -522.4678259822 -5.11D-02 2.58D-03 3.03D-02 93.0
d= 0,ls=0.0,diis 8 -522.3738790050 9.39D-02 2.79D-03 6.47D-01 106.5
d= 0,ls=0.0,diis 9 -522.4562185009 -8.23D-02 8.19D-04 1.13D-01 120.1
d= 0,ls=0.0,diis 10 -522.4715807852 -1.54D-02 9.20D-05 1.93D-03 133.9
d= 0,ls=0.0,diis 11 -522.4717352998 -1.55D-04 4.45D-05 2.95D-04 147.3
d= 0,ls=0.0,diis 12 -522.4717591002 -2.38D-05 1.86D-05 9.34D-05 161.0
d= 0,ls=0.0,diis 13 -522.4717692273 -1.01D-05 3.51D-06 1.94D-06 174.5
d= 0,ls=0.0,diis 14 -522.4717694023 -1.75D-07 2.04D-06 5.51D-07 187.6
Total DFT energy = -522.471769402310
One electron energy = -1624.050273699679
Coulomb energy = 693.118593412597
Exchange-Corr. energy = -65.095946159269
Nuclear repulsion energy = 473.555857044041
Numeric. integr. density = 65.999990195494
Total iterative time = 181.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963764D+01
MO Center= -1.0D+00, -2.6D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551275 3 O s 56 0.469633 3 O s
Vector 2 Occ=2.000000D+00 E=-1.961765D+01
MO Center= -4.9D-02, -2.0D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469717 1 O s
Vector 3 Occ=2.000000D+00 E=-1.954696D+01
MO Center= 1.6D+00, 7.2D-01, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551308 10 O s 211 0.469678 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495618D+01
MO Center= -9.2D-01, -9.1D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557486 2 N s 29 0.465627 2 N s
Vector 5 Occ=2.000000D+00 E=-1.486955D+01
MO Center= 9.2D-02, 1.7D+00, -9.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557380 7 N s 147 0.465658 7 N s
Vector 6 Occ=2.000000D+00 E=-1.484563D+01
MO Center= -6.4D-01, 1.2D+00, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557379 6 N s 120 0.465735 6 N s
128 -0.033090 6 N s
Vector 7 Occ=2.000000D+00 E=-1.481264D+01
MO Center= 5.3D-01, -4.4D-01, -7.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557327 11 N s 238 0.465542 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075382D+01
MO Center= -3.4D-01, -4.0D-02, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.562984 5 C s 93 0.462945 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073521D+01
MO Center= 8.3D-01, 6.7D-01, -1.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563035 9 C s 184 0.462826 9 C s
196 -0.026860 9 C s
Vector 10 Occ=2.000000D+00 E=-1.683679D+00
MO Center= -8.7D-01, -6.6D-01, 1.7D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.391927 3 O s 33 0.342257 2 N s
64 0.287127 3 O s 68 -0.179166 3 O s
41 0.163162 2 N s 56 -0.137122 3 O s
6 0.134576 1 O s 29 -0.121397 2 N s
10 0.117429 1 O s 37 0.113416 2 N s
Vector 11 Occ=2.000000D+00 E=-1.559056D+00
MO Center= 9.5D-02, 8.0D-01, -6.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.276506 7 N s 124 0.253128 6 N s
188 0.202673 9 C s 242 0.194514 11 N s
97 0.181350 5 C s 246 0.169313 11 N s
128 0.167718 6 N s 155 0.161570 7 N s
215 0.117403 10 O s 147 -0.100584 7 N s
Vector 12 Occ=2.000000D+00 E=-1.481591D+00
MO Center= -3.9D-01, -1.7D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.478977 1 O s 10 0.381487 1 O s
60 -0.239936 3 O s 2 -0.164918 1 O s
64 -0.161976 3 O s 14 -0.158590 1 O s
1 -0.102993 1 O s 35 -0.100336 2 N py
68 0.082263 3 O s 274 0.082224 13 H s
Vector 13 Occ=2.000000D+00 E=-1.465811D+00
MO Center= 1.1D+00, 7.3D-01, -1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.449983 10 O s 219 0.334341 10 O s
188 0.231791 9 C s 124 -0.169539 6 N s
211 -0.155862 10 O s 210 -0.097439 10 O s
97 -0.094101 5 C s 128 -0.090070 6 N s
184 -0.087675 9 C s 218 0.087534 10 O pz
Vector 14 Occ=2.000000D+00 E=-1.386534D+00
MO Center= 2.7D-01, 2.1D-01, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.395527 11 N s 151 -0.263091 7 N s
246 0.255263 11 N s 97 0.156243 5 C s
238 -0.143766 11 N s 124 -0.141097 6 N s
155 -0.139365 7 N s 128 -0.117309 6 N s
215 -0.094851 10 O s 147 0.092763 7 N s
Vector 15 Occ=2.000000D+00 E=-1.314727D+00
MO Center= -2.2D-01, 3.0D-01, 5.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.246928 5 C s 151 -0.216422 7 N s
124 0.211232 6 N s 37 0.166865 2 N s
128 0.160884 6 N s 33 0.159589 2 N s
60 -0.158290 3 O s 215 0.158696 10 O s
155 -0.155500 7 N s 242 -0.148591 11 N s
Vector 16 Occ=2.000000D+00 E=-1.240987D+00
MO Center= -4.2D-01, 1.1D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.287057 2 N s 37 0.251204 2 N s
151 0.231064 7 N s 124 -0.217681 6 N s
41 -0.203260 2 N s 60 -0.189884 3 O s
128 -0.181696 6 N s 64 -0.179525 3 O s
155 0.177140 7 N s 6 -0.149382 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110851D+00
MO Center= 1.7D-01, 5.8D-01, -5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 0.237240 9 C s 159 -0.177568 7 N s
153 -0.170369 7 N py 196 0.170729 9 C s
244 0.162407 11 N py 192 0.150878 9 C s
242 -0.133068 11 N s 132 0.128753 6 N s
105 -0.118515 5 C s 149 -0.118153 7 N py
Vector 18 Occ=2.000000D+00 E=-1.098183D+00
MO Center= -2.5D-01, -5.1D-02, 5.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.242111 5 C s 63 0.200072 3 O pz
101 0.149578 5 C s 36 -0.141546 2 N pz
128 -0.138774 6 N s 59 0.136582 3 O pz
64 0.137118 3 O s 124 -0.129412 6 N s
245 0.122680 11 N pz 60 0.118259 3 O s
Vector 19 Occ=2.000000D+00 E=-1.053793D+00
MO Center= -3.9D-01, -8.1D-01, 9.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.214899 1 O py 35 -0.179699 2 N py
4 0.144999 1 O py 33 0.141343 2 N s
6 -0.133412 1 O s 37 0.133864 2 N s
12 0.122913 1 O py 10 -0.121538 1 O s
31 -0.119224 2 N py 39 -0.116039 2 N py
Vector 20 Occ=2.000000D+00 E=-1.021768D+00
MO Center= -5.0D-02, -3.1D-01, 1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.184752 11 N pz 100 -0.163580 5 C pz
63 -0.159561 3 O pz 188 -0.159862 9 C s
243 -0.159143 11 N px 36 0.146565 2 N pz
98 0.132058 5 C px 241 0.124875 11 N pz
215 0.118843 10 O s 96 -0.109871 5 C pz
Vector 21 Occ=2.000000D+00 E=-9.867428D-01
MO Center= -4.7D-01, -1.5D-01, 5.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.221123 2 N s 36 0.181873 2 N pz
99 0.128573 5 C py 32 0.122858 2 N pz
34 0.122841 2 N px 8 0.119323 1 O py
40 0.119914 2 N pz 126 -0.116599 6 N py
127 0.115976 6 N pz 61 0.109041 3 O px
Vector 22 Occ=2.000000D+00 E=-9.763709D-01
MO Center= -5.3D-01, -1.8D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.190251 2 N s 35 -0.160459 2 N py
34 -0.158863 2 N px 10 -0.140785 1 O s
126 -0.133307 6 N py 154 -0.133636 7 N pz
62 -0.122619 3 O py 61 -0.118298 3 O px
33 0.111328 2 N s 39 -0.110236 2 N py
Vector 23 Occ=2.000000D+00 E=-9.594188D-01
MO Center= 4.6D-01, 5.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.251917 11 N py 153 0.243056 7 N py
190 -0.195086 9 C py 240 0.171364 11 N py
265 -0.166317 12 H s 149 0.164853 7 N py
174 0.150735 8 H s 186 -0.135372 9 C py
248 0.122149 11 N py 264 -0.120882 12 H s
Vector 24 Occ=2.000000D+00 E=-9.238391D-01
MO Center= 7.9D-02, 4.0D-01, -3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.157288 7 N px 189 0.129889 9 C px
243 0.119743 11 N px 125 0.118632 6 N px
10 -0.117169 1 O s 154 0.117195 7 N pz
156 0.111621 7 N px 191 0.103898 9 C pz
127 0.102862 6 N pz 148 0.101475 7 N px
Vector 25 Occ=2.000000D+00 E=-8.541570D-01
MO Center= -5.8D-01, -1.1D+00, 1.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.251663 3 O px 10 -0.217533 1 O s
65 0.196840 3 O px 8 -0.192263 1 O py
7 -0.189277 1 O px 64 -0.186460 3 O s
57 0.170297 3 O px 6 -0.158770 1 O s
275 0.156622 13 H s 12 -0.148119 1 O py
Vector 26 Occ=2.000000D+00 E=-8.529123D-01
MO Center= 1.5D+00, 6.8D-01, -2.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.392350 10 O s 215 0.283386 10 O s
218 -0.257172 10 O pz 216 0.212277 10 O px
188 -0.199747 9 C s 214 -0.183430 10 O pz
192 -0.160980 9 C s 191 0.156691 9 C pz
212 0.151406 10 O px 222 -0.143946 10 O pz
Vector 27 Occ=2.000000D+00 E=-8.390399D-01
MO Center= -4.7D-01, -8.4D-01, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.255610 3 O py 64 0.248539 3 O s
7 -0.196764 1 O px 66 0.187239 3 O py
58 0.177500 3 O py 11 -0.148143 1 O px
9 -0.145364 1 O pz 35 -0.140860 2 N py
60 0.140629 3 O s 10 -0.139528 1 O s
Vector 28 Occ=2.000000D+00 E=-7.962294D-01
MO Center= 4.3D-01, 7.0D-01, -9.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.184238 6 N px 216 -0.171162 10 O px
189 -0.152612 9 C px 218 -0.146915 10 O pz
129 0.144022 6 N px 127 0.140105 6 N pz
220 -0.133506 10 O px 191 -0.121517 9 C pz
121 0.119969 6 N px 212 -0.115328 10 O px
Vector 29 Occ=2.000000D+00 E=-7.871160D-01
MO Center= -4.0D-01, 1.0D+00, -5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.403654 6 N s 124 0.240244 6 N s
126 0.209020 6 N py 125 -0.185951 6 N px
127 0.177278 6 N pz 122 0.147088 6 N py
155 -0.142237 7 N s 130 0.137539 6 N py
99 -0.128633 5 C py 121 -0.128571 6 N px
Vector 30 Occ=2.000000D+00 E=-7.778126D-01
MO Center= 5.8D-02, -5.3D-03, -8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.169882 1 O pz 243 -0.167605 11 N px
13 0.156619 1 O pz 154 0.151866 7 N pz
152 0.145323 7 N px 245 -0.135785 11 N pz
41 0.133119 2 N s 247 -0.133032 11 N px
98 -0.127659 5 C px 128 -0.126153 6 N s
Vector 31 Occ=2.000000D+00 E=-7.635128D-01
MO Center= -4.7D-02, -1.3D+00, 8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.345498 1 O pz 13 0.318411 1 O pz
5 0.238474 1 O pz 41 0.154376 2 N s
7 -0.140704 1 O px 11 -0.124146 1 O px
62 0.115605 3 O py 243 0.111799 11 N px
152 -0.107398 7 N px 68 -0.105853 3 O s
Vector 32 Occ=2.000000D+00 E=-7.016661D-01
MO Center= 1.2D+00, 6.9D-01, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.395830 10 O py 221 0.327425 10 O py
213 0.272872 10 O py 159 -0.091756 7 N s
128 -0.091049 6 N s 216 -0.088534 10 O px
37 0.074564 2 N s 206 -0.073231 9 C d -1
125 0.071235 6 N px 152 -0.071430 7 N px
Vector 33 Occ=2.000000D+00 E=-6.739952D-01
MO Center= -1.5D-01, -1.5D-01, 2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.250647 3 O px 65 0.243634 3 O px
34 -0.193277 2 N px 196 0.182690 9 C s
37 0.169952 2 N s 57 0.170549 3 O px
38 -0.168872 2 N px 216 -0.145717 10 O px
245 0.132532 11 N pz 100 -0.130625 5 C pz
Vector 34 Occ=0.000000D+00 E=-6.182610D-01
MO Center= -1.8D-01, 2.9D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -0.211316 2 N s 34 0.195968 2 N px
38 0.164955 2 N px 65 -0.164012 3 O px
61 -0.162951 3 O px 125 -0.152126 6 N px
152 0.150154 7 N px 216 -0.146537 10 O px
129 -0.142270 6 N px 154 0.142508 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.370026D-01
MO Center= -3.4D-01, 1.4D-01, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.429424 2 N s 102 0.326582 5 C px
104 0.287865 5 C pz 37 0.284082 2 N s
98 0.278786 5 C px 129 -0.265290 6 N px
131 -0.226761 6 N pz 125 -0.216912 6 N px
100 0.187474 5 C pz 127 -0.178019 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.877727D-01
MO Center= -3.2D-01, -8.2D-01, 9.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.470617 1 O s 41 -0.349277 2 N s
68 -0.347934 3 O s 84 0.341650 4 H s
132 -0.340623 6 N s 37 -0.313114 2 N s
10 0.302930 1 O s 39 0.302869 2 N py
159 0.300296 7 N s 38 -0.292366 2 N px
Vector 37 Occ=0.000000D+00 E=-3.713436D-01
MO Center= 6.7D-01, 4.5D-01, -1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.418353 9 C px 195 0.382742 9 C pz
189 0.295888 9 C px 196 0.280524 9 C s
191 0.243990 9 C pz 108 0.239466 5 C pz
247 -0.231585 11 N px 220 -0.205054 10 O px
156 -0.191251 7 N px 41 -0.189145 2 N s
Vector 38 Occ=0.000000D+00 E=-3.332173D-01
MO Center= -3.2D-01, -1.4D+00, 2.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.633358 9 C s 132 -0.500538 6 N s
276 0.449008 13 H s 246 -0.409800 11 N s
14 -0.403627 1 O s 159 0.366822 7 N s
105 0.327477 5 C s 37 -0.316296 2 N s
10 -0.296420 1 O s 108 0.270393 5 C pz
Vector 39 Occ=0.000000D+00 E=-3.183706D-01
MO Center= -1.4D-01, 7.3D-01, -5.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.203955 7 N s 132 -0.915200 6 N s
155 0.659010 7 N s 175 -0.495936 8 H s
84 -0.485671 4 H s 41 -0.478383 2 N s
68 0.478544 3 O s 250 0.454342 11 N s
266 -0.379043 12 H s 105 0.359379 5 C s
Vector 40 Occ=0.000000D+00 E=-3.064608D-01
MO Center= -2.9D-01, -5.3D-01, 8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.617057 4 H s 105 -0.588831 5 C s
68 -0.445244 3 O s 155 0.399717 7 N s
246 0.363050 11 N s 196 -0.356710 9 C s
276 0.330649 13 H s 41 0.299925 2 N s
10 -0.285929 1 O s 101 -0.284508 5 C s
Vector 41 Occ=0.000000D+00 E=-2.825487D-01
MO Center= 4.4D-01, -7.1D-01, 3.8D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.938634 5 C s 266 -0.755868 12 H s
267 -0.532372 12 H s 250 0.493226 11 N s
132 0.482419 6 N s 159 -0.375386 7 N s
107 0.334575 5 C py 162 -0.292626 7 N pz
14 -0.288805 1 O s 85 0.274606 4 H s
Vector 42 Occ=0.000000D+00 E=-2.771770D-01
MO Center= -4.2D-01, -7.6D-01, 7.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.804277 6 N s 159 -1.231170 7 N s
276 0.698986 13 H s 14 -0.604257 1 O s
162 -0.603917 7 N pz 128 0.495692 6 N s
135 -0.474648 6 N pz 160 0.444076 7 N px
266 -0.434262 12 H s 107 -0.405456 5 C py
Vector 43 Occ=0.000000D+00 E=-2.722658D-01
MO Center= 2.1D-01, 1.4D+00, -8.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.141576 5 C s 196 -0.940698 9 C s
175 -0.765688 8 H s 132 0.597725 6 N s
41 0.586250 2 N s 192 -0.484090 9 C s
176 -0.464762 8 H s 162 -0.423020 7 N pz
108 -0.379785 5 C pz 253 -0.374053 11 N pz
Vector 44 Occ=0.000000D+00 E=-2.424898D-01
MO Center= -6.7D-01, -2.3D-02, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.081138 5 C px 196 -0.838464 9 C s
41 -0.790798 2 N s 68 0.545424 3 O s
276 0.411808 13 H s 132 0.339382 6 N s
42 -0.330410 2 N px 197 0.325908 9 C px
37 -0.246435 2 N s 101 0.239594 5 C s
Vector 45 Occ=0.000000D+00 E=-2.285241D-01
MO Center= -4.9D-01, 3.1D-01, 2.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.293459 5 C s 107 1.002300 5 C py
196 -0.972403 9 C s 41 0.902897 2 N s
14 -0.771908 1 O s 84 -0.754046 4 H s
192 -0.745375 9 C s 132 -0.734590 6 N s
276 0.737990 13 H s 106 -0.538550 5 C px
Vector 46 Occ=0.000000D+00 E=-2.213177D-01
MO Center= 3.6D-02, -3.8D-02, -8.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.063648 6 N s 196 -2.294279 9 C s
159 -2.243759 7 N s 101 1.383355 5 C s
162 -0.958181 7 N pz 37 -0.848506 2 N s
105 0.760437 5 C s 135 -0.700964 6 N pz
133 0.602565 6 N px 160 0.572325 7 N px
Vector 47 Occ=0.000000D+00 E=-2.096262D-01
MO Center= 2.2D-02, -7.0D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.337533 2 N s 108 -1.478972 5 C pz
107 1.252835 5 C py 159 1.221847 7 N s
44 1.208646 2 N pz 68 -1.185920 3 O s
196 -1.115358 9 C s 250 1.048618 11 N s
105 -1.027860 5 C s 101 0.903909 5 C s
Vector 48 Occ=0.000000D+00 E=-1.932510D-01
MO Center= -3.6D-01, 3.9D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.915258 9 C s 41 -2.608650 2 N s
132 1.917614 6 N s 108 1.767209 5 C pz
106 -1.653055 5 C px 105 -1.439542 5 C s
159 -1.243304 7 N s 107 -1.179365 5 C py
199 0.888570 9 C pz 250 0.699223 11 N s
Vector 49 Occ=0.000000D+00 E=-1.858381D-01
MO Center= 2.1D-01, 6.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.560226 7 N s 132 1.421338 6 N s
105 1.072112 5 C s 162 -1.008393 7 N pz
41 -0.982997 2 N s 108 0.893228 5 C pz
267 0.846718 12 H s 196 -0.833527 9 C s
192 -0.786654 9 C s 198 0.692555 9 C py
Vector 50 Occ=0.000000D+00 E=-1.831069D-01
MO Center= 1.5D-01, 2.9D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.378003 9 C s 159 -1.464192 7 N s
105 -1.198513 5 C s 253 1.080497 11 N pz
44 1.067586 2 N pz 132 1.035460 6 N s
161 1.016308 7 N py 199 0.979450 9 C pz
68 -0.846841 3 O s 192 0.819766 9 C s
Vector 51 Occ=0.000000D+00 E=-1.767952D-01
MO Center= -5.6D-01, 2.4D-02, 7.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.715096 7 N s 41 2.545211 2 N s
107 1.910174 5 C py 132 -1.836376 6 N s
250 -1.380595 11 N s 196 -1.360462 9 C s
108 -1.043406 5 C pz 42 1.011652 2 N px
84 0.990709 4 H s 252 -0.911601 11 N py
Vector 52 Occ=0.000000D+00 E=-1.621775D-01
MO Center= 6.0D-01, -5.0D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.866453 2 N s 108 -2.402187 5 C pz
196 -2.198868 9 C s 198 1.850353 9 C py
68 -1.792469 3 O s 44 1.032110 2 N pz
276 -1.027404 13 H s 14 1.020895 1 O s
43 0.973721 2 N py 107 0.972698 5 C py
Vector 53 Occ=0.000000D+00 E=-1.572214D-01
MO Center= -5.8D-01, 5.6D-01, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.774503 6 N s 105 3.375913 5 C s
196 -2.945057 9 C s 108 -2.417533 5 C pz
159 -2.291909 7 N s 41 2.134021 2 N s
106 1.867929 5 C px 250 -1.823940 11 N s
161 1.694579 7 N py 252 1.345011 11 N py
Vector 54 Occ=0.000000D+00 E=-1.544245D-01
MO Center= 1.3D-01, -6.6D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.958760 9 C s 252 -1.842408 11 N py
267 -1.385913 12 H s 132 1.226364 6 N s
134 -1.222294 6 N py 105 -1.143416 5 C s
250 -1.135160 11 N s 197 -1.067843 9 C px
159 1.037277 7 N s 43 -0.937705 2 N py
Vector 55 Occ=0.000000D+00 E=-1.493616D-01
MO Center= -3.3D-01, -1.5D+00, 7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.460902 2 N s 159 2.284330 7 N s
14 -1.945982 1 O s 132 -1.547237 6 N s
42 1.412969 2 N px 68 -1.304711 3 O s
161 -1.283931 7 N py 277 -1.176371 13 H s
84 1.113289 4 H s 276 1.062712 13 H s
Vector 56 Occ=0.000000D+00 E=-1.330141D-01
MO Center= 7.8D-02, 8.6D-02, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.563006 3 O s 105 2.558529 5 C s
41 2.479293 2 N s 108 1.573548 5 C pz
159 -1.536000 7 N s 135 -1.482714 6 N pz
199 -1.254202 9 C pz 43 1.224279 2 N py
85 -1.093832 4 H s 160 1.094930 7 N px
Vector 57 Occ=0.000000D+00 E=-1.297468D-01
MO Center= -1.8D-01, 8.4D-01, -5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.565238 5 C s 41 3.305088 2 N s
196 2.394137 9 C s 132 1.832506 6 N s
159 -1.718937 7 N s 43 1.588182 2 N py
176 -1.581303 8 H s 107 1.343466 5 C py
68 -1.316818 3 O s 161 1.280502 7 N py
Vector 58 Occ=0.000000D+00 E=-1.279467D-01
MO Center= -3.0D-02, -5.4D-01, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.412682 5 C s 196 -2.845022 9 C s
41 -2.573126 2 N s 68 2.532177 3 O s
250 -2.479601 11 N s 108 -1.887057 5 C pz
44 -1.859549 2 N pz 85 1.842277 4 H s
106 1.718378 5 C px 267 -1.588722 12 H s
Vector 59 Occ=0.000000D+00 E=-1.127487D-01
MO Center= 3.5D-01, 9.6D-02, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.618491 5 C s 196 -4.550911 9 C s
107 3.111609 5 C py 41 -2.804784 2 N s
267 2.652175 12 H s 161 1.992173 7 N py
176 -1.951162 8 H s 68 1.774635 3 O s
199 -1.737912 9 C pz 43 -1.451960 2 N py
Vector 60 Occ=0.000000D+00 E=-1.049551D-01
MO Center= 4.1D-01, -2.3D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.131181 5 C s 196 -8.779332 9 C s
108 -5.272613 5 C pz 199 -3.280843 9 C pz
106 3.206533 5 C px 197 3.188658 9 C px
159 3.012009 7 N s 132 -2.791602 6 N s
267 -2.689216 12 H s 135 2.189452 6 N pz
Vector 61 Occ=0.000000D+00 E=-9.914150D-02
MO Center= -4.7D-01, -1.1D+00, -3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.603460 9 C s 41 -8.190090 2 N s
105 -7.599183 5 C s 108 7.478541 5 C pz
107 -5.258420 5 C py 199 4.036380 9 C pz
159 -3.887209 7 N s 197 -3.427914 9 C px
106 -3.215946 5 C px 132 3.062046 6 N s
Vector 62 Occ=0.000000D+00 E=-9.257180D-02
MO Center= -4.4D-01, 9.3D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.100503 5 C s 250 -4.674918 11 N s
198 -3.375051 9 C py 176 2.800649 8 H s
196 -2.711908 9 C s 267 -2.689341 12 H s
108 -1.948462 5 C pz 135 -1.829859 6 N pz
252 -1.777419 11 N py 107 1.534796 5 C py
Vector 63 Occ=0.000000D+00 E=-8.889411D-02
MO Center= 4.0D-02, 1.9D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.012857 7 N s 196 -5.439754 9 C s
132 -3.133583 6 N s 199 -2.487280 9 C pz
250 2.416188 11 N s 43 2.277809 2 N py
162 2.239734 7 N pz 108 -2.097578 5 C pz
252 2.098049 11 N py 41 2.084871 2 N s
Vector 64 Occ=0.000000D+00 E=-8.545450D-02
MO Center= -4.3D-01, 9.4D-01, -5.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.295790 5 C s 41 -3.221647 2 N s
108 -2.553262 5 C pz 43 -2.511714 2 N py
176 -2.477253 8 H s 250 -2.351884 11 N s
101 2.038924 5 C s 161 1.704759 7 N py
132 -1.531593 6 N s 68 1.418063 3 O s
Vector 65 Occ=0.000000D+00 E=-7.648611D-02
MO Center= 5.3D-01, 4.5D-01, -8.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.010257 6 N s 196 -4.048457 9 C s
250 3.110435 11 N s 159 -2.971731 7 N s
107 2.874775 5 C py 162 -2.525029 7 N pz
160 2.371212 7 N px 106 -2.217913 5 C px
43 -2.100501 2 N py 44 -1.960839 2 N pz
Vector 66 Occ=0.000000D+00 E=-6.282228D-02
MO Center= -3.3D-01, -5.2D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.901040 7 N s 41 -4.700356 2 N s
44 -3.022933 2 N pz 106 2.998896 5 C px
68 2.687038 3 O s 42 -2.494612 2 N px
267 -2.425736 12 H s 198 -2.372051 9 C py
14 2.150342 1 O s 252 -2.035606 11 N py
Vector 67 Occ=0.000000D+00 E=-6.108979D-02
MO Center= 3.7D-01, 1.0D-01, -7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.483403 9 C s 41 -6.652786 2 N s
250 -6.606798 11 N s 159 -3.571622 7 N s
132 -3.218948 6 N s 14 2.341426 1 O s
68 2.236348 3 O s 108 2.031110 5 C pz
253 1.962796 11 N pz 199 1.935687 9 C pz
Vector 68 Occ=0.000000D+00 E=-5.649045D-02
MO Center= -2.6D-02, -5.8D-01, 5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.260229 9 C s 41 6.718434 2 N s
105 -6.524774 5 C s 106 -3.326958 5 C px
107 -2.895690 5 C py 250 -2.497736 11 N s
159 2.465844 7 N s 199 2.228122 9 C pz
135 2.113050 6 N pz 160 -2.122202 7 N px
Vector 69 Occ=0.000000D+00 E=-4.577960D-02
MO Center= 3.2D-01, -4.9D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.527719 12 H s 132 -2.910927 6 N s
106 2.776134 5 C px 159 -2.669304 7 N s
198 2.561855 9 C py 196 -2.441649 9 C s
161 -2.370597 7 N py 41 2.330951 2 N s
252 2.322138 11 N py 175 2.239928 8 H s
Vector 70 Occ=0.000000D+00 E=-3.532077D-02
MO Center= 2.0D-01, -2.1D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.742287 5 C s 196 -12.099029 9 C s
159 -7.641463 7 N s 108 -4.909464 5 C pz
198 3.985626 9 C py 253 -3.588054 11 N pz
251 3.006528 11 N px 106 2.886919 5 C px
132 2.569122 6 N s 43 2.151631 2 N py
Vector 71 Occ=0.000000D+00 E=-2.730538D-02
MO Center= -3.3D-01, -9.2D-02, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.595248 5 C s 196 -8.490590 9 C s
43 -4.308055 2 N py 253 -3.346672 11 N pz
41 -3.043871 2 N s 132 -2.983190 6 N s
101 2.219833 5 C s 134 -2.224695 6 N py
198 2.124277 9 C py 159 2.092879 7 N s
Vector 72 Occ=0.000000D+00 E=-1.945169D-02
MO Center= -5.2D-01, -5.6D-01, 5.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.785851 7 N s 105 8.600291 5 C s
250 -7.406157 11 N s 132 -6.255976 6 N s
196 -4.445766 9 C s 135 3.098087 6 N pz
108 -2.873136 5 C pz 107 -2.405942 5 C py
43 2.386607 2 N py 68 -2.340209 3 O s
Vector 73 Occ=0.000000D+00 E=-1.757211D-02
MO Center= -2.1D-01, -6.1D-02, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.729858 2 N s 105 -5.604495 5 C s
107 5.600538 5 C py 252 -4.731685 11 N py
68 -4.564435 3 O s 159 -3.960451 7 N s
198 3.624777 9 C py 108 -3.503794 5 C pz
132 -3.495603 6 N s 250 3.151052 11 N s
Vector 74 Occ=0.000000D+00 E=-1.140450D-02
MO Center= -1.5D+00, 5.2D-03, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 14.972125 5 C pz 196 14.431635 9 C s
41 -12.239752 2 N s 250 11.907646 11 N s
106 -10.895950 5 C px 105 -10.439509 5 C s
159 -6.565822 7 N s 135 -4.832841 6 N pz
107 -3.843435 5 C py 132 3.755199 6 N s
Vector 75 Occ=0.000000D+00 E= 1.832235D-03
MO Center= -1.9D-01, -2.8D-02, 9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.735641 2 N s 159 -10.306995 7 N s
107 10.120594 5 C py 14 -4.104320 1 O s
196 -4.053896 9 C s 108 -3.691759 5 C pz
162 -3.347263 7 N pz 276 3.322941 13 H s
15 2.901900 1 O px 134 2.822732 6 N py
Vector 76 Occ=0.000000D+00 E= 3.076755D-03
MO Center= 9.0D-02, 5.6D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.435979 6 N s 250 -10.136781 11 N s
159 -9.475119 7 N s 41 9.293384 2 N s
162 -5.993796 7 N pz 198 -5.375171 9 C py
160 4.580530 7 N px 105 4.390223 5 C s
134 4.256727 6 N py 135 -3.998312 6 N pz
Vector 77 Occ=0.000000D+00 E= 2.284166D-02
MO Center= 5.8D-02, -1.5D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.381224 9 C s 105 -9.219440 5 C s
42 6.820822 2 N px 14 -6.463686 1 O s
108 6.107301 5 C pz 41 5.290660 2 N s
106 -4.966679 5 C px 159 -4.156946 7 N s
132 3.887606 6 N s 43 -3.606035 2 N py
Vector 78 Occ=0.000000D+00 E= 2.386002D-02
MO Center= -4.1D-02, 4.8D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.386259 6 N s 159 -14.721813 7 N s
41 -10.680295 2 N s 196 9.843550 9 C s
105 -6.864528 5 C s 107 -6.040565 5 C py
133 3.846256 6 N px 108 3.650039 5 C pz
135 -3.558161 6 N pz 161 3.377269 7 N py
Vector 79 Occ=0.000000D+00 E= 3.353395D-02
MO Center= 9.4D-01, 5.0D-01, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.166740 7 N s 132 4.836867 6 N s
41 4.349164 2 N s 68 -3.451813 3 O s
44 3.050325 2 N pz 108 -3.022545 5 C pz
105 -2.693086 5 C s 199 2.412737 9 C pz
197 2.110791 9 C px 106 -2.040881 5 C px
Vector 80 Occ=0.000000D+00 E= 4.642912D-02
MO Center= 3.1D-01, 6.0D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.461366 6 N s 159 -16.300456 7 N s
41 -11.965417 2 N s 196 8.079712 9 C s
162 -5.366169 7 N pz 108 5.162895 5 C pz
135 -5.151650 6 N pz 161 4.659316 7 N py
105 -3.909891 5 C s 133 3.603899 6 N px
Vector 81 Occ=0.000000D+00 E= 5.774021D-02
MO Center= 1.7D-01, 1.0D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.087692 9 C s 105 -11.348295 5 C s
41 -10.316307 2 N s 159 -9.833103 7 N s
161 7.714039 7 N py 108 6.477345 5 C pz
250 4.961943 11 N s 132 4.666878 6 N s
199 4.572580 9 C pz 106 -4.521265 5 C px
Vector 82 Occ=0.000000D+00 E= 7.027187D-02
MO Center= 6.6D-01, 3.4D-01, -9.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.083381 2 N s 105 -14.093615 5 C s
196 12.277903 9 C s 132 8.833752 6 N s
14 -7.553037 1 O s 159 -6.121631 7 N s
199 5.697140 9 C pz 68 -5.363883 3 O s
252 -5.220939 11 N py 223 -3.957323 10 O s
Vector 83 Occ=0.000000D+00 E= 7.901109D-02
MO Center= 8.1D-01, 1.1D+00, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.821838 5 C s 196 -12.510398 9 C s
41 -9.199462 2 N s 14 6.349930 1 O s
250 5.834982 11 N s 252 5.618937 11 N py
198 5.240431 9 C py 199 -4.471179 9 C pz
68 4.292845 3 O s 161 4.311211 7 N py
Vector 84 Occ=0.000000D+00 E= 8.919510D-02
MO Center= 5.7D-01, -1.7D-01, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.578917 7 N s 105 16.065904 5 C s
196 -15.719538 9 C s 132 -14.818114 6 N s
68 10.624080 3 O s 252 -8.742127 11 N py
107 6.991936 5 C py 108 -6.950185 5 C pz
41 -6.693181 2 N s 199 -6.025798 9 C pz
Vector 85 Occ=0.000000D+00 E= 9.155653D-02
MO Center= -2.8D-03, 6.3D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.152247 7 N s 132 -28.080912 6 N s
135 12.378740 6 N pz 134 -8.884429 6 N py
14 -8.603356 1 O s 160 -7.641807 7 N px
162 7.578030 7 N pz 196 -7.174343 9 C s
105 6.645622 5 C s 133 -6.446279 6 N px
Vector 86 Occ=0.000000D+00 E= 1.006838D-01
MO Center= -1.2D-01, -3.0D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -26.007450 9 C s 105 24.252314 5 C s
132 -16.154528 6 N s 68 -15.558152 3 O s
41 14.444918 2 N s 159 14.289805 7 N s
108 -12.883909 5 C pz 106 8.090377 5 C px
14 7.639746 1 O s 199 -6.711231 9 C pz
Vector 87 Occ=0.000000D+00 E= 1.101150D-01
MO Center= -7.2D-01, 1.2D-02, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.764150 7 N s 132 -18.800155 6 N s
41 -17.919083 2 N s 135 11.936967 6 N pz
68 10.885712 3 O s 84 -8.360797 4 H s
134 -7.070215 6 N py 162 7.105210 7 N pz
70 -6.408887 3 O py 42 -6.318443 2 N px
Vector 88 Occ=0.000000D+00 E= 1.290644D-01
MO Center= 6.0D-01, 8.3D-01, -1.3D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.718760 7 N s 132 -12.853643 6 N s
196 -8.197186 9 C s 175 -6.154851 8 H s
223 5.599277 10 O s 135 5.390379 6 N pz
105 5.265791 5 C s 134 -5.006832 6 N py
161 4.929964 7 N py 250 4.557820 11 N s
Vector 89 Occ=0.000000D+00 E= 1.404199D-01
MO Center= -4.6D-02, -6.4D-01, 5.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.731066 2 N s 68 -12.765859 3 O s
14 -10.504612 1 O s 132 -8.997036 6 N s
105 6.477297 5 C s 159 5.549776 7 N s
44 5.213560 2 N pz 196 -5.163134 9 C s
223 4.686092 10 O s 84 4.399733 4 H s
Vector 90 Occ=0.000000D+00 E= 1.498914D-01
MO Center= 2.1D-01, -2.7D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.715331 2 N s 159 10.714057 7 N s
68 -8.820967 3 O s 253 -7.273418 11 N pz
196 7.033792 9 C s 223 -6.977869 10 O s
42 5.241636 2 N px 107 -5.075568 5 C py
251 4.742231 11 N px 105 -4.620973 5 C s
Vector 91 Occ=0.000000D+00 E= 1.883413D-01
MO Center= -6.0D-01, -1.6D+00, 1.2D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.773877 7 N s 132 -6.401558 6 N s
68 -4.890944 3 O s 276 -4.845212 13 H s
41 3.812877 2 N s 107 -3.026861 5 C py
43 2.991107 2 N py 161 -2.261455 7 N py
162 2.104697 7 N pz 14 1.975323 1 O s
Vector 92 Occ=0.000000D+00 E= 1.933623D-01
MO Center= -5.3D-01, -1.1D+00, 1.8D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.051564 2 N s 84 -5.009108 4 H s
159 3.666392 7 N s 250 -2.960429 11 N s
71 2.776587 3 O pz 105 -2.681084 5 C s
132 -2.630527 6 N s 101 2.481975 5 C s
253 -2.261052 11 N pz 161 -2.102155 7 N py
Vector 93 Occ=0.000000D+00 E= 2.377087D-01
MO Center= -6.1D-01, -5.9D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.763913 2 N s 68 -10.980143 3 O s
44 5.492804 2 N pz 14 -5.254740 1 O s
42 5.224128 2 N px 84 -2.576880 4 H s
276 -2.392290 13 H s 250 -2.377821 11 N s
134 2.197194 6 N py 71 2.153270 3 O pz
Vector 94 Occ=0.000000D+00 E= 2.454777D-01
MO Center= -2.1D-01, 2.3D-01, -7.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.669906 11 N s 159 -8.481094 7 N s
132 8.009195 6 N s 135 -5.618128 6 N pz
105 -5.116957 5 C s 68 -4.940153 3 O s
266 -4.916634 12 H s 162 -4.113468 7 N pz
175 -4.118949 8 H s 134 3.990575 6 N py
Vector 95 Occ=0.000000D+00 E= 2.669581D-01
MO Center= 5.3D-01, 5.9D-01, -1.1D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.428852 3 O s 41 8.280617 2 N s
159 4.467924 7 N s 44 3.033381 2 N pz
43 2.985703 2 N py 193 2.667799 9 C px
223 -2.261740 10 O s 252 1.960811 11 N py
107 -1.811124 5 C py 71 1.768683 3 O pz
Vector 96 Occ=0.000000D+00 E= 2.697075D-01
MO Center= -4.3D-01, -1.0D+00, 4.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.758701 2 N s 196 -5.701938 9 C s
43 4.850819 2 N py 108 -4.743385 5 C pz
101 -3.458201 5 C s 68 -3.126373 3 O s
276 3.103715 13 H s 266 -2.799480 12 H s
44 1.936028 2 N pz 106 1.922420 5 C px
Vector 97 Occ=0.000000D+00 E= 2.801104D-01
MO Center= -3.8D-02, 1.2D-01, -5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.814536 2 N s 105 8.267191 5 C s
250 -7.978199 11 N s 132 -7.414620 6 N s
108 -6.700260 5 C pz 223 4.865867 10 O s
107 4.354167 5 C py 103 4.120364 5 C py
195 3.925237 9 C pz 252 -3.609122 11 N py
Vector 98 Occ=0.000000D+00 E= 2.838947D-01
MO Center= 4.2D-02, 8.8D-01, -6.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 8.326583 8 H s 250 7.720293 11 N s
161 -7.438017 7 N py 41 6.197682 2 N s
266 -6.063493 12 H s 105 -5.599056 5 C s
252 -4.744677 11 N py 14 -3.389401 1 O s
159 -3.126199 7 N s 101 -3.026760 5 C s
Vector 99 Occ=0.000000D+00 E= 3.129634D-01
MO Center= 1.6D-01, -2.6D-01, -3.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.783603 7 N s 132 -6.504901 6 N s
41 -6.124925 2 N s 68 5.600364 3 O s
253 5.004509 11 N pz 135 4.528786 6 N pz
196 -4.448148 9 C s 108 -4.356028 5 C pz
106 4.205900 5 C px 250 -4.209711 11 N s
Vector 100 Occ=0.000000D+00 E= 3.149439D-01
MO Center= 6.9D-01, 1.6D-01, -9.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.283469 2 N s 266 -4.621537 12 H s
198 4.189237 9 C py 251 4.112125 11 N px
253 -3.545832 11 N pz 162 3.401700 7 N pz
159 -3.314807 7 N s 194 3.234332 9 C py
14 -2.968948 1 O s 252 -2.642225 11 N py
Vector 101 Occ=0.000000D+00 E= 3.172941D-01
MO Center= -2.9D-01, -3.1D-01, 3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.875872 2 N s 101 -6.878080 5 C s
132 5.349869 6 N s 192 3.931880 9 C s
42 3.769868 2 N px 161 3.267660 7 N py
276 -3.132437 13 H s 14 -2.676051 1 O s
134 -2.670773 6 N py 175 -2.631285 8 H s
Vector 102 Occ=0.000000D+00 E= 3.314911D-01
MO Center= -4.7D-01, 1.5D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.794795 7 N s 132 7.153965 6 N s
108 5.784811 5 C pz 106 -5.387930 5 C px
41 -5.057356 2 N s 196 5.067052 9 C s
135 -4.677838 6 N pz 68 4.560970 3 O s
160 4.094849 7 N px 134 3.933089 6 N py
Vector 103 Occ=0.000000D+00 E= 3.488379D-01
MO Center= 1.0D-01, 3.5D-01, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.390569 5 C s 159 3.612323 7 N s
192 -3.619349 9 C s 68 -2.707515 3 O s
266 -2.535411 12 H s 104 -2.228037 5 C pz
41 2.213494 2 N s 250 -2.200604 11 N s
196 2.103053 9 C s 42 2.028128 2 N px
Vector 104 Occ=0.000000D+00 E= 3.516404D-01
MO Center= 1.7D-01, 3.3D-01, -6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.293886 7 N s 250 -4.183119 11 N s
101 2.841215 5 C s 198 -2.757653 9 C py
253 2.717109 11 N pz 252 -1.929509 11 N py
192 -1.864336 9 C s 105 -1.842756 5 C s
194 -1.783708 9 C py 246 -1.768328 11 N s
Vector 105 Occ=0.000000D+00 E= 3.684709D-01
MO Center= 3.1D-02, 5.8D-01, -4.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.954422 2 N s 68 -8.132551 3 O s
250 -8.107682 11 N s 196 -8.009633 9 C s
108 -5.949957 5 C pz 223 4.600732 10 O s
14 -4.349667 1 O s 252 -4.245161 11 N py
105 4.207139 5 C s 107 4.221764 5 C py
Vector 106 Occ=0.000000D+00 E= 3.847163D-01
MO Center= -5.9D-02, 2.2D-01, -9.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.559460 5 C s 159 10.514377 7 N s
132 -9.511876 6 N s 250 -8.179604 11 N s
196 -8.111364 9 C s 101 6.084244 5 C s
41 -5.536994 2 N s 108 -5.336334 5 C pz
14 5.174247 1 O s 106 4.394039 5 C px
Vector 107 Occ=0.000000D+00 E= 4.144516D-01
MO Center= 2.1D-01, 2.1D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.897796 5 C s 196 -5.106386 9 C s
132 3.860832 6 N s 108 -3.323713 5 C pz
250 -3.170660 11 N s 106 2.913554 5 C px
160 2.480021 7 N px 42 -2.319134 2 N px
159 -2.310339 7 N s 103 -2.236283 5 C py
Vector 108 Occ=0.000000D+00 E= 4.265828D-01
MO Center= -4.6D-02, 1.2D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.655332 2 N s 250 -6.770034 11 N s
196 4.819163 9 C s 161 -4.691700 7 N py
101 4.133868 5 C s 252 -4.122576 11 N py
14 -3.928177 1 O s 105 -3.928686 5 C s
175 3.881996 8 H s 132 -3.484141 6 N s
Vector 109 Occ=0.000000D+00 E= 4.299083D-01
MO Center= -4.1D-01, -6.8D-02, 4.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.800573 2 N s 68 -5.858430 3 O s
105 -4.662056 5 C s 101 -4.597602 5 C s
42 3.801974 2 N px 196 2.917469 9 C s
108 2.850388 5 C pz 14 -2.595022 1 O s
223 -2.333368 10 O s 276 -2.155231 13 H s
Vector 110 Occ=0.000000D+00 E= 4.308719D-01
MO Center= -2.8D-01, 7.8D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.957261 2 N s 105 -5.609938 5 C s
161 -5.008974 7 N py 132 -4.220264 6 N s
192 -4.207612 9 C s 175 4.118869 8 H s
250 -3.914106 11 N s 14 -3.749826 1 O s
196 3.759466 9 C s 155 3.146813 7 N s
Vector 111 Occ=0.000000D+00 E= 4.417609D-01
MO Center= 5.4D-02, 2.2D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.565605 9 C s 105 -8.843545 5 C s
132 8.108398 6 N s 192 6.552040 9 C s
14 -6.183464 1 O s 41 5.840449 2 N s
223 -5.013954 10 O s 159 -4.519252 7 N s
68 -4.073214 3 O s 106 -3.620661 5 C px
Vector 112 Occ=0.000000D+00 E= 4.626694D-01
MO Center= -1.6D-01, -2.3D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.839415 2 N s 132 -10.269742 6 N s
103 6.742518 5 C py 159 6.675074 7 N s
192 5.297546 9 C s 135 3.906666 6 N pz
128 -3.720942 6 N s 107 3.287357 5 C py
101 3.245050 5 C s 223 -3.179038 10 O s
Vector 113 Occ=0.000000D+00 E= 4.672567D-01
MO Center= 7.9D-02, 3.3D-01, -4.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.515484 5 C s 196 9.197296 9 C s
192 7.842620 9 C s 252 -7.221247 11 N py
159 -6.250749 7 N s 250 -6.014184 11 N s
266 -4.740442 12 H s 223 -4.580194 10 O s
128 -4.101093 6 N s 104 -3.730991 5 C pz
Vector 114 Occ=0.000000D+00 E= 4.924258D-01
MO Center= -2.7D-01, -2.6D-02, 9.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.209769 5 C s 41 -7.034217 2 N s
101 5.950515 5 C s 192 5.433002 9 C s
68 5.382488 3 O s 159 4.534667 7 N s
132 -3.634018 6 N s 250 -3.090160 11 N s
196 -2.597580 9 C s 106 2.169749 5 C px
Vector 115 Occ=0.000000D+00 E= 5.208451D-01
MO Center= -5.3D-01, -8.7D-02, 2.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.843666 2 N s 68 -7.993811 3 O s
14 -7.022456 1 O s 250 -6.867867 11 N s
192 6.732156 9 C s 108 -5.153497 5 C pz
105 4.229608 5 C s 196 -3.435930 9 C s
248 -3.054114 11 N py 134 2.934210 6 N py
Vector 116 Occ=0.000000D+00 E= 5.245670D-01
MO Center= 1.6D-01, 3.8D-01, -7.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.518097 7 N s 196 -9.153153 9 C s
132 -5.875541 6 N s 105 5.643993 5 C s
250 5.620899 11 N s 195 -5.214577 9 C pz
223 -5.173311 10 O s 157 -4.899782 7 N py
41 -4.522973 2 N s 161 -4.408169 7 N py
Vector 117 Occ=0.000000D+00 E= 5.289809D-01
MO Center= -9.0D-01, -7.5D-01, 1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.137937 2 N s 105 -5.507939 5 C s
159 -4.600614 7 N s 103 4.189852 5 C py
107 4.085208 5 C py 104 -3.884013 5 C pz
38 2.942356 2 N px 134 2.671645 6 N py
101 -2.626862 5 C s 37 2.593553 2 N s
Vector 118 Occ=0.000000D+00 E= 5.478806D-01
MO Center= -2.0D-02, 5.7D-01, -4.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.074776 6 N s 159 -19.420204 7 N s
196 15.019237 9 C s 105 -13.510838 5 C s
192 7.703411 9 C s 108 4.617835 5 C pz
194 4.586939 9 C py 223 -4.460716 10 O s
101 -4.270340 5 C s 107 -4.167964 5 C py
Vector 119 Occ=0.000000D+00 E= 5.632043D-01
MO Center= 2.0D-01, 2.8D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.021329 6 N s 41 -5.116694 2 N s
159 -3.526930 7 N s 103 -2.791730 5 C py
101 1.942720 5 C s 104 1.735977 5 C pz
196 1.633452 9 C s 38 -1.454134 2 N px
107 -1.423899 5 C py 249 -1.413292 11 N pz
Vector 120 Occ=0.000000D+00 E= 5.882787D-01
MO Center= -3.0D-02, -3.7D-02, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.936406 6 N s 101 -5.495862 5 C s
159 -4.760462 7 N s 105 -4.498763 5 C s
196 4.262863 9 C s 223 -4.111825 10 O s
37 3.935874 2 N s 107 -3.739580 5 C py
41 3.518718 2 N s 104 -3.446211 5 C pz
Vector 121 Occ=0.000000D+00 E= 5.999606D-01
MO Center= -8.5D-02, -5.4D-01, 7.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.569911 7 N s 132 -5.086360 6 N s
41 -3.671011 2 N s 68 3.444750 3 O s
104 -2.838766 5 C pz 246 -2.544019 11 N s
155 -2.500060 7 N s 128 -2.297062 6 N s
223 -2.299379 10 O s 101 2.248344 5 C s
Vector 122 Occ=0.000000D+00 E= 6.071585D-01
MO Center= -1.6D-01, -5.0D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.809684 7 N s 41 6.235333 2 N s
246 -5.070918 11 N s 252 -4.167110 11 N py
132 -3.150282 6 N s 101 3.060716 5 C s
105 -3.011138 5 C s 265 3.000582 12 H s
14 -2.779585 1 O s 192 2.767724 9 C s
Vector 123 Occ=0.000000D+00 E= 6.198656D-01
MO Center= -5.2D-01, -7.7D-01, 9.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.696554 2 N s 159 -4.967262 7 N s
132 4.705078 6 N s 68 -4.428688 3 O s
40 3.667393 2 N pz 103 -2.605770 5 C py
64 -2.550450 3 O s 196 2.471892 9 C s
250 -2.162562 11 N s 192 1.969920 9 C s
Vector 124 Occ=0.000000D+00 E= 6.647184D-01
MO Center= 1.1D-01, 8.2D-01, -6.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.212371 6 N s 159 -9.093563 7 N s
41 -7.812797 2 N s 192 7.385010 9 C s
196 6.360444 9 C s 105 -4.475680 5 C s
246 -4.428964 11 N s 128 4.029836 6 N s
103 -3.988793 5 C py 157 3.758104 7 N py
Vector 125 Occ=0.000000D+00 E= 6.699978D-01
MO Center= 1.6D-01, -8.0D-02, 1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.806618 2 N s 132 5.556271 6 N s
161 -3.996198 7 N py 246 3.985604 11 N s
159 -3.650001 7 N s 68 -3.603792 3 O s
175 3.434203 8 H s 250 -3.073464 11 N s
192 -3.021653 9 C s 266 -3.002874 12 H s
Vector 126 Occ=0.000000D+00 E= 6.737824D-01
MO Center= -3.5D-01, 8.1D-02, 4.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.880659 6 N s 159 -8.357651 7 N s
101 -4.484107 5 C s 246 3.753936 11 N s
192 -3.645101 9 C s 103 -2.903464 5 C py
128 2.777000 6 N s 135 -2.690854 6 N pz
155 2.569154 7 N s 41 2.556178 2 N s
Vector 127 Occ=0.000000D+00 E= 6.968445D-01
MO Center= 1.9D-01, 4.3D-01, -6.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.876590 11 N s 132 5.535623 6 N s
195 5.248313 9 C pz 246 -4.756736 11 N s
192 4.342221 9 C s 155 -4.236163 7 N s
252 -4.096051 11 N py 223 3.801961 10 O s
159 -3.585612 7 N s 193 -3.190250 9 C px
Vector 128 Occ=0.000000D+00 E= 7.038955D-01
MO Center= -2.3D-01, -1.4D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.346564 11 N s 41 5.900833 2 N s
132 -5.920273 6 N s 159 4.418272 7 N s
161 -3.875464 7 N py 103 3.682528 5 C py
196 -3.586389 9 C s 105 2.958904 5 C s
101 -2.773426 5 C s 42 2.545089 2 N px
Vector 129 Occ=0.000000D+00 E= 7.297800D-01
MO Center= 2.8D-01, 2.9D-02, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.019493 7 N s 132 -11.182701 6 N s
196 -10.561121 9 C s 105 9.994128 5 C s
155 -7.439345 7 N s 41 6.802295 2 N s
250 -6.704653 11 N s 161 -6.545529 7 N py
108 -4.465155 5 C pz 68 -4.438400 3 O s
Vector 130 Occ=0.000000D+00 E= 7.468206D-01
MO Center= -1.8D-01, -4.5D-01, 8.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.214608 7 N s 132 10.698776 6 N s
196 6.358403 9 C s 135 -4.736996 6 N pz
105 -4.293921 5 C s 108 4.253138 5 C pz
155 3.444192 7 N s 192 -3.021066 9 C s
162 -2.878463 7 N pz 134 2.596124 6 N py
Vector 131 Occ=0.000000D+00 E= 7.669717D-01
MO Center= 1.5D-02, -2.9D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.391283 9 C s 159 4.140425 7 N s
41 -3.872893 2 N s 105 -3.448928 5 C s
14 -3.009846 1 O s 37 2.969765 2 N s
192 2.135289 9 C s 246 -2.107943 11 N s
70 -1.980644 3 O py 108 1.956309 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.754231D-01
MO Center= -2.1D-01, 4.9D-01, 4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.803297 7 N s 132 -4.829292 6 N s
105 3.313976 5 C s 135 2.693949 6 N pz
250 -2.453474 11 N s 253 -2.314086 11 N pz
103 -2.146807 5 C py 64 -1.957790 3 O s
162 1.885429 7 N pz 194 1.857374 9 C py
Vector 133 Occ=0.000000D+00 E= 7.898729D-01
MO Center= 2.8D-01, -7.0D-01, 2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.164397 2 N s 68 -6.006969 3 O s
14 -5.207891 1 O s 196 4.387411 9 C s
192 4.154689 9 C s 105 -3.165125 5 C s
37 3.017834 2 N s 132 3.020698 6 N s
198 -2.451494 9 C py 246 -2.110216 11 N s
Vector 134 Occ=0.000000D+00 E= 8.009930D-01
MO Center= 7.2D-01, 4.9D-01, -1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.969524 2 N s 68 -3.770706 3 O s
105 -3.436911 5 C s 196 3.355581 9 C s
14 -2.724735 1 O s 37 2.587340 2 N s
106 -2.268139 5 C px 42 2.033941 2 N px
223 -2.039509 10 O s 192 2.022003 9 C s
Vector 135 Occ=0.000000D+00 E= 8.236881D-01
MO Center= 4.3D-01, 2.9D-01, -8.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.490138 2 N s 41 -3.489576 2 N s
192 3.435816 9 C s 223 -3.113728 10 O s
101 -2.707782 5 C s 104 -2.170147 5 C pz
193 2.171747 9 C px 108 2.058589 5 C pz
222 -1.999417 10 O pz 219 -1.895186 10 O s
Vector 136 Occ=0.000000D+00 E= 8.392120D-01
MO Center= 8.4D-01, 3.1D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.841962 9 C s 105 6.845836 5 C s
223 -5.524319 10 O s 196 -4.022759 9 C s
246 -4.002498 11 N s 219 -3.799057 10 O s
104 -3.308490 5 C pz 159 -3.260141 7 N s
132 3.093495 6 N s 102 2.991284 5 C px
Vector 137 Occ=0.000000D+00 E= 8.603285D-01
MO Center= -2.9D-01, 5.9D-02, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.988690 11 N s 159 2.911715 7 N s
132 -2.589384 6 N s 67 -2.402633 3 O pz
83 2.210340 4 H s 68 2.114659 3 O s
41 -1.891862 2 N s 64 -1.651801 3 O s
66 1.444164 3 O py 84 -1.440589 4 H s
Vector 138 Occ=0.000000D+00 E= 8.716251D-01
MO Center= 2.1D-01, -3.8D-01, -4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.107869 5 C s 105 5.082738 5 C s
41 -4.517738 2 N s 37 -4.249622 2 N s
246 -3.353367 11 N s 249 -2.897479 11 N pz
14 2.482040 1 O s 196 -2.403256 9 C s
252 2.064593 11 N py 250 -1.955026 11 N s
Vector 139 Occ=0.000000D+00 E= 8.747182D-01
MO Center= 7.9D-01, 6.5D-01, -1.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.099817 9 C s 41 4.993005 2 N s
105 4.826321 5 C s 196 -4.414522 9 C s
68 -4.365158 3 O s 14 -3.565949 1 O s
101 -3.244747 5 C s 108 -2.782921 5 C pz
37 2.463135 2 N s 159 -2.453316 7 N s
Vector 140 Occ=0.000000D+00 E= 9.015288D-01
MO Center= -4.6D-02, 4.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.787797 2 N s 68 -4.242929 3 O s
37 4.090764 2 N s 159 -3.664538 7 N s
128 -3.335924 6 N s 155 3.067179 7 N s
104 -3.033809 5 C pz 132 2.964786 6 N s
103 2.918921 5 C py 14 -2.879777 1 O s
Vector 141 Occ=0.000000D+00 E= 9.171899D-01
MO Center= 6.8D-02, 3.8D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.897264 9 C s 41 7.320743 2 N s
128 6.967871 6 N s 101 -6.777951 5 C s
103 -6.769377 5 C py 155 -6.613136 7 N s
195 4.356873 9 C pz 193 -4.136737 9 C px
68 -3.572982 3 O s 14 -3.530487 1 O s
Vector 142 Occ=0.000000D+00 E= 9.357274D-01
MO Center= 3.9D-02, -3.7D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.294038 7 N s 132 -5.216720 6 N s
196 -5.022069 9 C s 246 4.906682 11 N s
192 -3.983358 9 C s 101 -3.499248 5 C s
104 3.420905 5 C pz 128 3.319763 6 N s
105 2.720642 5 C s 103 -2.366710 5 C py
Vector 143 Occ=0.000000D+00 E= 9.479607D-01
MO Center= -1.3D-01, -6.5D-02, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.037386 5 C s 194 4.279943 9 C py
128 -3.844263 6 N s 104 -3.492530 5 C pz
84 -2.969800 4 H s 158 2.959696 7 N pz
249 -2.920124 11 N pz 102 2.518655 5 C px
247 2.529094 11 N px 14 2.395406 1 O s
Vector 144 Occ=0.000000D+00 E= 9.784347D-01
MO Center= 4.1D-02, -3.8D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.856093 9 C s 101 -5.924334 5 C s
194 -5.633708 9 C py 246 -5.316523 11 N s
128 4.794360 6 N s 249 4.489133 11 N pz
68 4.319606 3 O s 132 3.926397 6 N s
41 -3.859396 2 N s 159 -3.232126 7 N s
Vector 145 Occ=0.000000D+00 E= 1.005566D+00
MO Center= -1.2D-01, -3.2D-01, 8.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.742727 2 N s 68 -5.232292 3 O s
159 4.733549 7 N s 192 4.563954 9 C s
84 -3.455182 4 H s 249 3.102295 11 N pz
194 -2.817054 9 C py 71 2.619726 3 O pz
128 -2.609914 6 N s 64 2.403009 3 O s
Vector 146 Occ=0.000000D+00 E= 1.015461D+00
MO Center= -2.0D-01, 2.6D-01, 5.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.451252 2 N s 68 -9.706357 3 O s
128 4.744510 6 N s 132 -4.059316 6 N s
37 3.370757 2 N s 155 -3.114133 7 N s
14 -3.007909 1 O s 161 -2.581027 7 N py
250 -2.408568 11 N s 175 2.384122 8 H s
Vector 147 Occ=0.000000D+00 E= 1.045598D+00
MO Center= -4.9D-03, -5.7D-01, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.959332 7 N s 194 -3.755607 9 C py
250 -3.767109 11 N s 246 -3.318365 11 N s
155 2.830380 7 N s 276 -2.440549 13 H s
175 -2.198007 8 H s 198 -2.143151 9 C py
10 2.001478 1 O s 192 -1.781376 9 C s
Vector 148 Occ=0.000000D+00 E= 1.052983D+00
MO Center= 1.4D-01, -5.2D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.043495 11 N s 250 6.666931 11 N s
266 -4.810318 12 H s 68 4.299958 3 O s
41 -3.988372 2 N s 14 3.837536 1 O s
159 -3.697402 7 N s 194 3.697235 9 C py
105 -3.088966 5 C s 276 -3.041511 13 H s
Vector 149 Occ=0.000000D+00 E= 1.066107D+00
MO Center= -3.7D-01, 5.4D-02, 6.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.337738 7 N s 132 -9.570402 6 N s
192 -6.812027 9 C s 41 -6.720194 2 N s
101 6.102924 5 C s 68 6.011584 3 O s
196 -4.073981 9 C s 128 3.907195 6 N s
135 3.737663 6 N pz 105 3.479936 5 C s
Vector 150 Occ=0.000000D+00 E= 1.110389D+00
MO Center= 5.0D-01, 7.6D-01, -1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.386428 11 N s 250 6.167959 11 N s
101 -4.485879 5 C s 175 -3.650453 8 H s
249 3.383265 11 N pz 252 3.234142 11 N py
247 -3.156788 11 N px 161 3.061009 7 N py
102 -2.957502 5 C px 104 2.946658 5 C pz
Vector 151 Occ=0.000000D+00 E= 1.139670D+00
MO Center= -1.1D-01, 4.9D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.679462 2 N s 192 -1.796176 9 C s
64 -1.728211 3 O s 196 1.605861 9 C s
39 1.532228 2 N py 105 -1.485185 5 C s
68 -1.361426 3 O s 248 1.343715 11 N py
266 1.225074 12 H s 102 1.155818 5 C px
Vector 152 Occ=0.000000D+00 E= 1.170177D+00
MO Center= -7.2D-01, -6.8D-01, 1.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.081351 3 O s 14 6.918524 1 O s
196 -5.717456 9 C s 64 5.370474 3 O s
105 5.150616 5 C s 43 3.703185 2 N py
108 -3.407023 5 C pz 40 -2.951639 2 N pz
159 2.907417 7 N s 106 2.563307 5 C px
Vector 153 Occ=0.000000D+00 E= 1.188935D+00
MO Center= 1.3D-01, 1.1D-01, -2.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.932194 2 N s 14 -8.686647 1 O s
132 -6.092054 6 N s 175 4.341466 8 H s
161 -3.595570 7 N py 42 3.201871 2 N px
219 3.184250 10 O s 101 -3.144400 5 C s
159 3.085292 7 N s 68 -2.770874 3 O s
Vector 154 Occ=0.000000D+00 E= 1.204932D+00
MO Center= 2.9D-02, -9.7D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.834136 1 O s 101 -4.854133 5 C s
159 -4.046862 7 N s 266 3.866904 12 H s
102 -3.036194 5 C px 104 3.008383 5 C pz
247 -2.996582 11 N px 276 -2.897350 13 H s
249 2.816945 11 N pz 10 -2.538042 1 O s
Vector 155 Occ=0.000000D+00 E= 1.237294D+00
MO Center= 1.9D-01, 5.6D-02, -3.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.627510 2 N s 14 -4.696272 1 O s
68 -3.700361 3 O s 248 -3.405066 11 N py
192 2.553606 9 C s 266 -2.532399 12 H s
37 2.211091 2 N s 42 2.078801 2 N px
250 -2.080891 11 N s 246 -2.010356 11 N s
Vector 156 Occ=0.000000D+00 E= 1.246280D+00
MO Center= -2.1D-01, 7.1D-02, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.220286 2 N s 68 -6.501042 3 O s
37 3.550469 2 N s 192 2.827224 9 C s
14 -2.658406 1 O s 101 -2.614219 5 C s
64 1.867387 3 O s 42 1.830031 2 N px
193 -1.759671 9 C px 44 1.720903 2 N pz
Vector 157 Occ=0.000000D+00 E= 1.251879D+00
MO Center= -1.5D-01, -9.4D-02, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.403655 9 C py 248 3.820381 11 N py
64 3.654830 3 O s 192 -3.408406 9 C s
132 -2.856329 6 N s 68 -2.700757 3 O s
249 -2.620595 11 N pz 101 2.501736 5 C s
252 2.341908 11 N py 266 2.297681 12 H s
Vector 158 Occ=0.000000D+00 E= 1.294540D+00
MO Center= 2.5D-01, 2.7D-01, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.839987 9 C s 41 3.808708 2 N s
68 -3.482649 3 O s 157 3.237305 7 N py
219 -2.904373 10 O s 14 -2.755790 1 O s
64 2.236741 3 O s 196 2.233497 9 C s
155 -2.152317 7 N s 175 -2.051683 8 H s
Vector 159 Occ=0.000000D+00 E= 1.332893D+00
MO Center= -1.5D-01, -1.3D-01, 3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.082783 2 N s 68 -5.094589 3 O s
14 -3.591943 1 O s 155 3.002755 7 N s
161 -2.957822 7 N py 132 -2.939755 6 N s
64 2.513142 3 O s 250 -2.512334 11 N s
159 2.487079 7 N s 175 2.441311 8 H s
Vector 160 Occ=0.000000D+00 E= 1.341749D+00
MO Center= -1.3D-01, 1.6D-02, 5.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.820163 5 C s 37 7.212793 2 N s
105 -5.378129 5 C s 196 4.803000 9 C s
219 -4.369955 10 O s 41 4.265349 2 N s
132 4.084730 6 N s 104 -4.034768 5 C pz
192 3.788089 9 C s 159 -3.465305 7 N s
Vector 161 Occ=0.000000D+00 E= 1.366755D+00
MO Center= 3.4D-01, 3.1D-01, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -4.415807 7 N py 41 4.125385 2 N s
195 -3.812249 9 C pz 193 3.351556 9 C px
192 -3.275635 9 C s 246 3.259853 11 N s
248 3.231128 11 N py 219 -3.141401 10 O s
155 2.675682 7 N s 68 -2.569981 3 O s
Vector 162 Occ=0.000000D+00 E= 1.380455D+00
MO Center= -4.8D-02, -2.0D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.027764 9 C s 37 8.300819 2 N s
101 -5.478980 5 C s 219 -5.406144 10 O s
41 4.629476 2 N s 104 -4.592564 5 C pz
103 4.170990 5 C py 39 3.047798 2 N py
155 -2.883596 7 N s 105 -2.633619 5 C s
Vector 163 Occ=0.000000D+00 E= 1.389636D+00
MO Center= 6.0D-03, 2.7D-01, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.532146 5 C s 105 5.049691 5 C s
192 4.928074 9 C s 196 -4.883752 9 C s
37 -4.010019 2 N s 128 -3.902911 6 N s
132 -3.741418 6 N s 159 3.258981 7 N s
130 2.937083 6 N py 155 -2.945476 7 N s
Vector 164 Occ=0.000000D+00 E= 1.422777D+00
MO Center= 4.9D-01, 4.4D-01, -9.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.647837 5 C s 192 3.918405 9 C s
104 -3.706647 5 C pz 155 -3.665384 7 N s
128 -2.764057 6 N s 219 -2.633743 10 O s
252 -2.488242 11 N py 266 -2.467018 12 H s
37 2.447787 2 N s 102 2.336537 5 C px
Vector 165 Occ=0.000000D+00 E= 1.447126D+00
MO Center= -3.2D-01, -9.2D-01, 1.2D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.875424 1 O s 41 -3.173358 2 N s
219 1.956474 10 O s 103 1.745535 5 C py
265 -1.666221 12 H s 192 -1.560423 9 C s
248 -1.559952 11 N py 246 1.516883 11 N s
157 1.500964 7 N py 195 1.482391 9 C pz
Vector 166 Occ=0.000000D+00 E= 1.494475D+00
MO Center= -1.6D-01, 1.8D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.655894 5 C s 128 -9.321870 6 N s
37 -6.026714 2 N s 41 -5.352188 2 N s
195 -5.104375 9 C pz 157 -5.029119 7 N py
219 -4.515195 10 O s 155 4.462625 7 N s
193 4.062810 9 C px 246 -3.814136 11 N s
Vector 167 Occ=0.000000D+00 E= 1.505327D+00
MO Center= 1.1D-01, 1.7D-02, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.289849 9 C s 246 -6.358082 11 N s
101 6.246219 5 C s 250 -4.529192 11 N s
41 3.998862 2 N s 68 -3.780301 3 O s
248 -3.270286 11 N py 159 -3.208228 7 N s
195 3.154503 9 C pz 128 -3.025491 6 N s
Vector 168 Occ=0.000000D+00 E= 1.527484D+00
MO Center= -6.0D-02, 5.3D-01, -2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.877253 6 N s 159 7.182746 7 N s
41 -6.269663 2 N s 155 -5.036691 7 N s
132 -4.359964 6 N s 246 -4.311407 11 N s
104 4.190955 5 C pz 131 -3.915302 6 N pz
265 3.899773 12 H s 37 -3.525313 2 N s
Vector 169 Occ=0.000000D+00 E= 1.577766D+00
MO Center= -2.2D-01, 1.5D-02, 2.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.381800 5 C s 192 6.465427 9 C s
132 -6.343381 6 N s 159 6.087474 7 N s
246 -5.462151 11 N s 105 5.209267 5 C s
155 -4.412423 7 N s 128 -4.255681 6 N s
248 -4.193767 11 N py 41 -3.623846 2 N s
Vector 170 Occ=0.000000D+00 E= 1.596302D+00
MO Center= 2.2D-01, 5.8D-02, -5.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.613919 9 C s 246 -9.351578 11 N s
155 -9.266643 7 N s 128 6.346926 6 N s
103 -5.393526 5 C py 132 4.927493 6 N s
195 3.935480 9 C pz 159 -3.429529 7 N s
193 -3.245199 9 C px 196 3.069091 9 C s
Vector 171 Occ=0.000000D+00 E= 1.624845D+00
MO Center= -1.4D-01, -2.0D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.386609 2 N s 132 -5.241808 6 N s
159 4.702403 7 N s 103 4.093931 5 C py
155 3.855606 7 N s 128 -3.678203 6 N s
64 -3.380218 3 O s 68 -3.396109 3 O s
194 -3.223229 9 C py 37 2.691061 2 N s
Vector 172 Occ=0.000000D+00 E= 1.669227D+00
MO Center= -5.5D-02, 9.9D-02, -9.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.376359 11 N s 132 -8.789770 6 N s
159 8.589600 7 N s 41 5.660822 2 N s
155 -5.386982 7 N s 192 -4.922509 9 C s
161 -3.870029 7 N py 174 3.004476 8 H s
102 -2.983626 5 C px 162 2.709966 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.680480D+00
MO Center= -6.4D-01, -5.6D-01, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.033532 7 N s 128 -7.290056 6 N s
159 -4.971268 7 N s 132 3.312777 6 N s
195 -3.067734 9 C pz 131 3.014705 6 N pz
105 -2.495366 5 C s 196 2.475663 9 C s
193 2.410514 9 C px 192 -2.384179 9 C s
Vector 174 Occ=0.000000D+00 E= 1.704540D+00
MO Center= -1.2D-01, -3.9D-01, 4.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.928164 5 C s 246 -6.213902 11 N s
37 -4.245453 2 N s 128 -3.451483 6 N s
265 3.268544 12 H s 192 2.731824 9 C s
130 2.132095 6 N py 132 -2.001848 6 N s
10 1.931399 1 O s 194 -1.885207 9 C py
Vector 175 Occ=0.000000D+00 E= 1.756935D+00
MO Center= 1.6D-01, 9.2D-01, -7.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.872994 6 N s 155 -4.470840 7 N s
246 3.752637 11 N s 196 -3.205661 9 C s
174 3.189236 8 H s 130 -2.908492 6 N py
101 -2.891509 5 C s 161 -2.877529 7 N py
103 -2.724471 5 C py 192 -2.269356 9 C s
Vector 176 Occ=0.000000D+00 E= 1.776085D+00
MO Center= 6.1D-01, 3.0D-01, -1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.365438 11 N s 41 2.578513 2 N s
195 -2.292966 9 C pz 193 2.069480 9 C px
192 -2.038456 9 C s 265 2.028251 12 H s
275 -1.799288 13 H s 223 -1.766199 10 O s
248 1.762668 11 N py 246 1.726368 11 N s
Vector 177 Occ=0.000000D+00 E= 1.826413D+00
MO Center= -1.7D-02, 5.2D-03, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.106769 7 N s 128 -5.371690 6 N s
103 4.234775 5 C py 174 -3.299976 8 H s
192 -2.911738 9 C s 10 -2.624977 1 O s
132 -2.589011 6 N s 37 2.413684 2 N s
105 1.987309 5 C s 196 -1.955799 9 C s
Vector 178 Occ=0.000000D+00 E= 1.878253D+00
MO Center= -3.3D-01, -1.6D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.016766 5 C s 246 5.022362 11 N s
155 -4.940975 7 N s 265 -4.634375 12 H s
159 4.447689 7 N s 101 4.045293 5 C s
250 -4.020922 11 N s 37 -3.743273 2 N s
174 3.738850 8 H s 196 -3.741405 9 C s
Vector 179 Occ=0.000000D+00 E= 1.883917D+00
MO Center= -2.6D-01, -4.3D-01, 7.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.676965 5 C s 37 -4.768366 2 N s
246 -4.091978 11 N s 250 -3.237774 11 N s
83 2.932680 4 H s 10 2.325846 1 O s
103 -2.272937 5 C py 155 -2.276165 7 N s
64 -2.204234 3 O s 192 2.118325 9 C s
Vector 180 Occ=0.000000D+00 E= 1.913335D+00
MO Center= -5.0D-02, -1.4D+00, 9.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 6.660846 13 H s 10 -5.945852 1 O s
41 -4.911692 2 N s 246 -3.939159 11 N s
11 2.894358 1 O px 12 2.533091 1 O py
265 2.383271 12 H s 282 2.330117 13 H py
192 2.250532 9 C s 105 2.238189 5 C s
Vector 181 Occ=0.000000D+00 E= 1.961161D+00
MO Center= -5.5D-01, -5.2D-01, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.193841 2 N s 64 -6.092943 3 O s
41 5.126105 2 N s 10 -5.083966 1 O s
83 4.462146 4 H s 38 2.794441 2 N px
66 2.762450 3 O py 246 2.520787 11 N s
128 -2.419012 6 N s 265 -2.136088 12 H s
Vector 182 Occ=0.000000D+00 E= 1.967037D+00
MO Center= -6.0D-01, -3.6D-01, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.851432 4 H s 37 -4.049936 2 N s
67 -3.778969 3 O pz 41 -3.298063 2 N s
265 2.562765 12 H s 103 -2.320353 5 C py
219 -2.289131 10 O s 132 2.163559 6 N s
250 1.996616 11 N s 248 1.806313 11 N py
Vector 183 Occ=0.000000D+00 E= 2.081767D+00
MO Center= -4.5D-01, -5.3D-01, 8.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.845533 2 N s 68 -4.723781 3 O s
155 -3.552991 7 N s 128 3.505518 6 N s
195 2.945483 9 C pz 132 -2.902336 6 N s
196 -2.787913 9 C s 108 -2.267109 5 C pz
10 -2.237859 1 O s 250 -2.248801 11 N s
Vector 184 Occ=0.000000D+00 E= 2.107334D+00
MO Center= -7.8D-01, -5.5D-01, 1.9D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.593263 3 O s 37 -7.361559 2 N s
196 -3.907206 9 C s 132 -3.813334 6 N s
105 3.621485 5 C s 159 3.439392 7 N s
101 3.036796 5 C s 66 -2.892241 3 O py
40 -2.575858 2 N pz 67 -2.286715 3 O pz
Vector 185 Occ=0.000000D+00 E= 2.227384D+00
MO Center= 1.1D+00, 6.4D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -2.298431 9 C d -1 128 2.251637 6 N s
221 -2.097302 10 O py 101 -2.045530 5 C s
205 1.860391 9 C d -2 105 -1.381841 5 C s
265 1.351710 12 H s 196 1.162832 9 C s
233 -1.121390 10 O d -1 151 1.112104 7 N s
Vector 186 Occ=0.000000D+00 E= 2.250727D+00
MO Center= 1.4D+00, 6.8D-01, -2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.617842 9 C s 219 -8.957406 10 O s
195 -4.323976 9 C pz 223 -4.326500 10 O s
222 -3.995537 10 O pz 104 -3.611955 5 C pz
193 3.448802 9 C px 128 -3.384708 6 N s
220 3.271042 10 O px 37 3.111396 2 N s
Vector 187 Occ=0.000000D+00 E= 2.340354D+00
MO Center= -5.8D-01, -1.4D+00, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.571189 2 N s 68 -1.979310 3 O s
101 -1.799724 5 C s 192 -1.758028 9 C s
105 -1.651241 5 C s 37 1.576836 2 N s
246 1.519759 11 N s 43 1.437127 2 N py
64 -1.176321 3 O s 250 1.176198 11 N s
Vector 188 Occ=0.000000D+00 E= 2.421482D+00
MO Center= -1.3D-01, 2.0D-03, 3.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.159113 2 N s 68 -1.943661 3 O s
64 -1.521728 3 O s 83 1.450072 4 H s
159 1.455693 7 N s 155 -1.119028 7 N s
108 -1.113228 5 C pz 37 1.076242 2 N s
132 -1.079156 6 N s 101 -0.981189 5 C s
Vector 189 Occ=0.000000D+00 E= 2.433414D+00
MO Center= 5.6D-02, -3.9D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.843375 2 N s 14 -3.087271 1 O s
250 -1.912027 11 N s 159 1.807913 7 N s
192 1.509796 9 C s 155 -1.400263 7 N s
83 1.360321 4 H s 128 1.252109 6 N s
246 -1.131198 11 N s 68 -1.113163 3 O s
Vector 190 Occ=0.000000D+00 E= 2.467472D+00
MO Center= -1.9D-01, -4.9D-01, 3.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.409703 2 N s 14 -3.147063 1 O s
68 -2.814730 3 O s 196 2.332685 9 C s
42 1.894090 2 N px 44 1.376878 2 N pz
106 -1.382135 5 C px 105 -1.278366 5 C s
275 1.233810 13 H s 250 -1.172287 11 N s
Vector 191 Occ=0.000000D+00 E= 2.652954D+00
MO Center= 3.9D-01, 2.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.926783 12 H s 248 4.374357 11 N py
250 3.999412 11 N s 105 -3.725167 5 C s
159 -3.401398 7 N s 174 -3.333959 8 H s
132 3.246496 6 N s 157 3.141679 7 N py
101 -3.021945 5 C s 37 2.130690 2 N s
Vector 192 Occ=0.000000D+00 E= 2.770201D+00
MO Center= 2.1D-01, 1.0D+00, -8.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.922358 7 N s 132 -6.475040 6 N s
250 5.000637 11 N s 196 -4.510748 9 C s
174 4.343795 8 H s 157 -4.125380 7 N py
192 -3.644708 9 C s 128 -3.434883 6 N s
158 2.025667 7 N pz 247 -1.717555 11 N px
Vector 193 Occ=0.000000D+00 E= 2.832335D+00
MO Center= 4.9D-01, 5.1D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.204047 3 O s 41 1.188150 2 N s
159 -0.938660 7 N s 64 -0.710306 3 O s
132 0.668021 6 N s 200 0.660352 9 C d -2
37 0.652103 2 N s 40 0.562050 2 N pz
246 0.540670 11 N s 201 0.501905 9 C d -1
Vector 194 Occ=0.000000D+00 E= 2.865142D+00
MO Center= 5.1D-01, 4.4D-01, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.912596 2 N s 105 -1.336659 5 C s
64 -1.266876 3 O s 196 1.094108 9 C s
10 -0.869282 1 O s 14 -0.730917 1 O s
40 0.696832 2 N pz 101 -0.687497 5 C s
41 0.631209 2 N s 66 0.615161 3 O py
Vector 195 Occ=0.000000D+00 E= 2.899782D+00
MO Center= 1.4D-01, 4.9D-02, -4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.162404 11 N s 192 3.078483 9 C s
37 2.452011 2 N s 41 -2.173011 2 N s
223 1.918195 10 O s 250 -1.820073 11 N s
100 -1.784921 5 C pz 105 1.713304 5 C s
248 -1.631320 11 N py 247 1.579411 11 N px
Vector 196 Occ=0.000000D+00 E= 2.940777D+00
MO Center= -6.8D-02, 4.6D-02, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.184927 2 N s 37 2.112058 2 N s
246 2.084159 11 N s 64 -1.640681 3 O s
68 -1.569629 3 O s 101 -1.544281 5 C s
159 1.487546 7 N s 132 -1.476228 6 N s
39 1.123762 2 N py 128 -0.980260 6 N s
Vector 197 Occ=0.000000D+00 E= 2.959980D+00
MO Center= 2.9D-01, 6.4D-01, -8.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.668855 9 C s 246 -4.239240 11 N s
159 -3.494724 7 N s 132 2.054815 6 N s
196 2.056030 9 C s 219 -1.981002 10 O s
105 -1.671554 5 C s 128 -1.530039 6 N s
41 1.303183 2 N s 174 -1.287912 8 H s
Vector 198 Occ=0.000000D+00 E= 3.017752D+00
MO Center= 4.2D-01, 3.8D-01, -9.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.740704 5 C s 192 -2.297814 9 C s
37 1.667785 2 N s 41 -1.450887 2 N s
174 -1.409587 8 H s 194 1.409540 9 C py
206 1.400222 9 C d -1 68 1.356228 3 O s
128 -1.248662 6 N s 157 1.241903 7 N py
Vector 199 Occ=0.000000D+00 E= 3.025571D+00
MO Center= 5.8D-02, 1.3D-01, -3.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.124183 5 C s 128 -4.306073 6 N s
250 -2.755588 11 N s 246 -2.323854 11 N s
155 2.278093 7 N s 103 1.904905 5 C py
104 -1.864829 5 C pz 130 1.830088 6 N py
37 1.645254 2 N s 248 -1.586646 11 N py
Vector 200 Occ=0.000000D+00 E= 3.047902D+00
MO Center= 9.6D-02, 2.4D-01, -3.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.315065 6 N s 155 -1.783784 7 N s
41 1.582634 2 N s 132 1.317954 6 N s
130 -1.156040 6 N py 99 -1.022903 5 C py
103 -1.007569 5 C py 105 -0.944775 5 C s
40 0.896373 2 N pz 101 -0.848155 5 C s
Vector 201 Occ=0.000000D+00 E= 3.088358D+00
MO Center= 4.5D-01, 5.2D-01, -9.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.410557 7 N s 194 -2.863680 9 C py
246 -2.586420 11 N s 190 -2.514344 9 C py
249 2.474872 11 N pz 128 -2.125693 6 N s
103 2.099442 5 C py 132 -1.805527 6 N s
247 -1.753393 11 N px 37 1.587764 2 N s
Vector 202 Occ=0.000000D+00 E= 3.115301D+00
MO Center= 1.5D-01, 2.9D-01, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.425501 11 N s 101 -3.894054 5 C s
159 3.166257 7 N s 192 3.116724 9 C s
132 -3.097137 6 N s 155 -3.030813 7 N s
196 -2.361408 9 C s 105 2.129409 5 C s
41 1.961029 2 N s 265 -1.822003 12 H s
Vector 203 Occ=0.000000D+00 E= 3.174083D+00
MO Center= -1.2D-01, 1.2D-01, -6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.746473 11 N s 246 4.722310 11 N s
248 4.682001 11 N py 101 -3.772988 5 C s
159 -3.436612 7 N s 132 3.001243 6 N s
265 2.852633 12 H s 105 -2.811958 5 C s
108 2.324859 5 C pz 195 -2.297304 9 C pz
Vector 204 Occ=0.000000D+00 E= 3.207786D+00
MO Center= 6.4D-02, 1.5D+00, -8.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.881558 2 N s 14 -1.009698 1 O s
152 0.786966 7 N px 250 -0.687253 11 N s
154 0.648969 7 N pz 148 -0.635914 7 N px
68 -0.605453 3 O s 192 0.599928 9 C s
150 -0.531651 7 N pz 177 0.479382 8 H px
Vector 205 Occ=0.000000D+00 E= 3.253487D+00
MO Center= 2.0D-01, 9.6D-02, -4.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.048048 11 N s 219 2.834240 10 O s
101 -2.362754 5 C s 192 1.891817 9 C s
195 1.866609 9 C pz 191 1.805696 9 C pz
37 1.611378 2 N s 249 1.521700 11 N pz
155 -1.457243 7 N s 266 1.424993 12 H s
Vector 206 Occ=0.000000D+00 E= 3.294674D+00
MO Center= 4.1D-02, 4.0D-01, -3.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.297261 7 N s 246 2.961375 11 N s
192 -2.859640 9 C s 159 2.720854 7 N s
248 2.562703 11 N py 219 -2.469102 10 O s
195 -2.428213 9 C pz 37 2.407208 2 N s
157 -2.355618 7 N py 193 1.866675 9 C px
Vector 207 Occ=0.000000D+00 E= 3.335723D+00
MO Center= 5.7D-01, -4.3D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.303059 2 N s 246 -1.146901 11 N s
192 1.079197 9 C s 250 -0.966877 11 N s
248 -0.807643 11 N py 159 -0.756424 7 N s
243 -0.750795 11 N px 155 -0.733457 7 N s
195 0.702207 9 C pz 14 -0.629709 1 O s
Vector 208 Occ=0.000000D+00 E= 3.402023D+00
MO Center= -5.6D-01, -2.4D+00, 1.1D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.532587 9 C s 132 1.371421 6 N s
159 -1.370147 7 N s 105 -1.114123 5 C s
280 -1.061211 13 H pz 223 -0.929481 10 O s
101 -0.874016 5 C s 104 -0.834566 5 C pz
103 0.809654 5 C py 42 0.771757 2 N px
Vector 209 Occ=0.000000D+00 E= 3.426608D+00
MO Center= -5.4D-01, -7.8D-01, 1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.767898 2 N s 101 -2.602444 5 C s
41 -1.999008 2 N s 105 -1.511468 5 C s
196 1.501371 9 C s 250 1.084300 11 N s
10 -1.038647 1 O s 103 1.010102 5 C py
108 0.978949 5 C pz 14 0.860752 1 O s
Vector 210 Occ=0.000000D+00 E= 3.463547D+00
MO Center= -2.8D-01, 1.4D+00, -3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.427325 2 N s 125 0.990582 6 N px
121 -0.767636 6 N px 127 0.724933 6 N pz
68 -0.651763 3 O s 132 -0.639091 6 N s
177 -0.586716 8 H px 135 0.576079 6 N pz
123 -0.550998 6 N pz 250 -0.508915 11 N s
Vector 211 Occ=0.000000D+00 E= 3.481463D+00
MO Center= 2.4D-01, 4.3D-01, -7.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.306535 6 N s 41 -2.454060 2 N s
219 -2.001561 10 O s 159 -1.952273 7 N s
196 1.853892 9 C s 208 1.780412 9 C d 1
105 -1.729862 5 C s 192 1.660017 9 C s
155 1.530320 7 N s 161 1.492009 7 N py
Vector 212 Occ=0.000000D+00 E= 3.497218D+00
MO Center= -6.5D-01, -9.6D-01, 1.4D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.255671 2 N s 68 -1.489635 3 O s
43 1.135200 2 N py 246 1.059405 11 N s
132 1.039678 6 N s 101 -1.001791 5 C s
219 -0.852942 10 O s 248 0.817791 11 N py
108 -0.810452 5 C pz 175 -0.783549 8 H s
Vector 213 Occ=0.000000D+00 E= 3.547414D+00
MO Center= -4.3D-01, -1.0D+00, 6.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.674502 2 N s 192 2.279200 9 C s
155 -2.127740 7 N s 159 -2.066763 7 N s
195 1.160826 9 C pz 246 -1.134274 11 N s
266 -1.086527 12 H s 157 0.954702 7 N py
193 -0.930634 9 C px 34 -0.908854 2 N px
Vector 214 Occ=0.000000D+00 E= 3.565933D+00
MO Center= 3.0D-02, 1.2D+00, -6.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.848963 2 N s 250 -0.806235 11 N s
156 0.783645 7 N px 152 -0.760096 7 N px
246 -0.649925 11 N s 125 0.618234 6 N px
154 -0.590691 7 N pz 148 0.579698 7 N px
158 0.572271 7 N pz 129 -0.564319 6 N px
Vector 215 Occ=0.000000D+00 E= 3.607837D+00
MO Center= -6.0D-01, -4.9D-01, 1.8D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.000682 2 N s 250 -2.003864 11 N s
68 -1.845827 3 O s 155 1.217858 7 N s
175 1.107383 8 H s 157 -1.034791 7 N py
161 -0.985887 7 N py 248 -0.896354 11 N py
87 0.868872 4 H py 194 -0.835766 9 C py
Vector 216 Occ=0.000000D+00 E= 3.636240D+00
MO Center= 3.1D-01, -2.8D-01, -5.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.398721 2 N s 159 -3.075369 7 N s
132 2.968481 6 N s 196 2.841953 9 C s
246 -2.491883 11 N s 105 -2.454297 5 C s
192 1.904239 9 C s 104 -1.599817 5 C pz
247 1.606269 11 N px 64 -1.337773 3 O s
Vector 217 Occ=0.000000D+00 E= 3.643576D+00
MO Center= 1.4D-01, -6.0D-02, -4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.509948 2 N s 246 -2.546730 11 N s
105 -2.432875 5 C s 196 2.254437 9 C s
101 -2.227143 5 C s 192 1.641833 9 C s
132 1.619931 6 N s 115 1.457432 5 C d -1
102 1.445043 5 C px 104 -1.446602 5 C pz
Vector 218 Occ=0.000000D+00 E= 3.668393D+00
MO Center= -1.7D-01, 4.1D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.207037 7 N s 192 -3.084271 9 C s
157 -2.358041 7 N py 159 1.994913 7 N s
161 -1.829153 7 N py 175 1.793704 8 H s
196 -1.560395 9 C s 195 -1.508950 9 C pz
132 -1.428133 6 N s 193 1.377775 9 C px
Vector 219 Occ=0.000000D+00 E= 3.706524D+00
MO Center= -3.7D-01, -3.8D-01, 1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 1.998704 4 H s 250 1.378383 11 N s
192 -1.333773 9 C s 37 -1.292504 2 N s
155 1.248140 7 N s 266 -1.164751 12 H s
135 -1.105129 6 N pz 157 -1.068741 7 N py
68 -1.054073 3 O s 196 -1.058513 9 C s
Vector 220 Occ=0.000000D+00 E= 3.743403D+00
MO Center= 2.6D-02, 5.0D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.243276 9 C s 101 3.830254 5 C s
246 -3.518670 11 N s 155 -2.907696 7 N s
248 -2.159773 11 N py 266 -1.785751 12 H s
158 -1.734124 7 N pz 157 1.677959 7 N py
41 -1.623545 2 N s 195 1.564462 9 C pz
Vector 221 Occ=0.000000D+00 E= 3.788644D+00
MO Center= -4.9D-01, -1.9D+00, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.652573 13 H s 14 -2.081350 1 O s
104 1.040989 5 C pz 84 1.021505 4 H s
15 1.013388 1 O px 279 -0.972712 13 H py
194 -0.943114 9 C py 253 0.875782 11 N pz
132 0.843468 6 N s 249 0.825198 11 N pz
Vector 222 Occ=0.000000D+00 E= 3.855056D+00
MO Center= 2.9D-01, 3.2D-01, -6.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.740522 5 C s 192 3.931963 9 C s
246 -3.492443 11 N s 249 -2.232769 11 N pz
247 2.108726 11 N px 194 1.840031 9 C py
155 -1.818306 7 N s 105 1.809188 5 C s
266 -1.804630 12 H s 156 -1.670081 7 N px
Vector 223 Occ=0.000000D+00 E= 3.875112D+00
MO Center= 5.0D-01, -1.8D-01, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.128892 9 C s 159 -2.934126 7 N s
196 2.798448 9 C s 105 -2.576779 5 C s
128 -2.579406 6 N s 103 2.142261 5 C py
132 1.796999 6 N s 249 1.422462 11 N pz
248 -1.392546 11 N py 101 -1.354352 5 C s
Vector 224 Occ=0.000000D+00 E= 3.935563D+00
MO Center= -6.0D-01, -7.7D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.663688 9 C s 250 -2.745333 11 N s
132 2.629701 6 N s 37 -2.575821 2 N s
64 2.457083 3 O s 68 -2.309651 3 O s
159 -2.061104 7 N s 101 2.001516 5 C s
35 -1.639600 2 N py 246 -1.494194 11 N s
Vector 225 Occ=0.000000D+00 E= 4.063588D+00
MO Center= -5.1D-01, -5.4D-02, 5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.805459 5 C s 128 -2.514749 6 N s
246 1.499710 11 N s 41 -1.477302 2 N s
103 1.456008 5 C py 105 1.425409 5 C s
36 1.320588 2 N pz 159 1.259594 7 N s
132 -1.193102 6 N s 126 1.006897 6 N py
Vector 226 Occ=0.000000D+00 E= 4.222488D+00
MO Center= -5.8D-01, 4.3D-01, 4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.432436 6 N s 101 -4.067455 5 C s
155 -2.567050 7 N s 103 -2.379351 5 C py
41 2.094968 2 N s 99 -1.951235 5 C py
130 -1.646441 6 N py 68 -1.410382 3 O s
159 1.358980 7 N s 192 1.185879 9 C s
Vector 227 Occ=0.000000D+00 E= 4.376084D+00
MO Center= -5.7D-01, -6.9D-02, 5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.705877 5 C s 128 -3.545020 6 N s
64 1.734323 3 O s 155 1.617790 7 N s
159 -1.600567 7 N s 37 -1.350838 2 N s
246 -1.065232 11 N s 104 -0.887820 5 C pz
158 0.878716 7 N pz 51 -0.862224 2 N d -1
Vector 228 Occ=0.000000D+00 E= 4.417811D+00
MO Center= 8.8D-02, 9.9D-01, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -0.901764 5 C s 196 0.851602 9 C s
41 0.841613 2 N s 165 -0.711443 7 N d 0
128 -0.704121 6 N s 159 -0.700070 7 N s
170 0.601399 7 N d 0 155 0.514822 7 N s
167 0.492038 7 N d 2 37 0.462785 2 N s
Vector 229 Occ=0.000000D+00 E= 4.442524D+00
MO Center= -2.7D-01, 8.8D-01, -2.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.510170 5 C s 37 -1.893239 2 N s
159 -1.650691 7 N s 128 -1.446301 6 N s
41 -1.422062 2 N s 132 1.198913 6 N s
155 0.996106 7 N s 192 -0.925818 9 C s
219 0.658123 10 O s 42 -0.527822 2 N px
Vector 230 Occ=0.000000D+00 E= 4.472233D+00
MO Center= -7.9D-04, 4.7D-01, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.318418 6 N s 159 -2.037827 7 N s
196 1.749027 9 C s 219 1.504175 10 O s
192 -1.492479 9 C s 155 1.443556 7 N s
105 -1.396420 5 C s 40 1.309016 2 N pz
64 -1.232540 3 O s 108 1.011260 5 C pz
Vector 231 Occ=0.000000D+00 E= 4.482515D+00
MO Center= -4.4D-01, 8.9D-01, -1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.369456 6 N s 159 -1.308877 7 N s
196 0.868433 9 C s 138 0.693937 6 N d 0
135 -0.658374 6 N pz 64 -0.638652 3 O s
108 0.573542 5 C pz 102 -0.551536 5 C px
105 -0.539932 5 C s 106 -0.512524 5 C px
Vector 232 Occ=0.000000D+00 E= 4.520202D+00
MO Center= -1.2D-01, 2.1D-02, 4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.433747 5 C s 68 -1.148099 3 O s
196 -0.891857 9 C s 250 -0.775676 11 N s
64 0.702099 3 O s 84 0.684082 4 H s
37 -0.673729 2 N s 128 0.609755 6 N s
246 -0.544643 11 N s 13 0.531492 1 O pz
Vector 233 Occ=0.000000D+00 E= 4.545534D+00
MO Center= -4.5D-02, 9.1D-02, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.237476 5 C s 250 1.906637 11 N s
41 -1.798314 2 N s 64 -1.491206 3 O s
128 -1.354210 6 N s 132 -1.255713 6 N s
40 1.231611 2 N pz 68 1.092109 3 O s
192 1.072930 9 C s 194 1.011200 9 C py
Vector 234 Occ=0.000000D+00 E= 4.583514D+00
MO Center= 4.7D-02, 2.6D-01, -3.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.409551 7 N s 128 -1.921023 6 N s
101 1.881452 5 C s 41 -1.542080 2 N s
194 -1.222369 9 C py 155 1.075468 7 N s
246 -1.058370 11 N s 250 -0.908677 11 N s
252 -0.868240 11 N py 42 -0.861191 2 N px
Vector 235 Occ=0.000000D+00 E= 4.593822D+00
MO Center= -3.2D-03, 8.8D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.023078 2 N s 101 1.646020 5 C s
246 -1.586745 11 N s 68 -1.462831 3 O s
250 -1.272419 11 N s 105 0.974430 5 C s
14 -0.893032 1 O s 194 -0.810883 9 C py
159 0.684042 7 N s 128 -0.675122 6 N s
Vector 236 Occ=0.000000D+00 E= 4.621446D+00
MO Center= -6.7D-02, 2.8D-02, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.688887 5 C s 246 -2.364253 11 N s
41 -2.231552 2 N s 128 -2.170965 6 N s
250 -1.602432 11 N s 105 1.475181 5 C s
68 1.379766 3 O s 159 1.193887 7 N s
155 1.155930 7 N s 40 1.120017 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.635086D+00
MO Center= 6.3D-02, 3.8D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 0.705463 2 N pz 105 -0.618528 5 C s
216 -0.551783 10 O px 68 -0.528011 3 O s
51 0.518043 2 N d -1 141 -0.505450 6 N d -2
136 0.477449 6 N d -2 102 -0.461209 5 C px
103 -0.463237 5 C py 218 -0.451463 10 O pz
Vector 238 Occ=0.000000D+00 E= 4.642334D+00
MO Center= -6.3D-02, -4.9D-01, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.777963 2 N s 68 -2.313050 3 O s
101 1.904687 5 C s 196 -1.584795 9 C s
108 -1.514753 5 C pz 132 -1.462888 6 N s
192 1.394457 9 C s 37 -1.329118 2 N s
105 1.334944 5 C s 246 -1.221413 11 N s
Vector 239 Occ=0.000000D+00 E= 4.653252D+00
MO Center= 1.1D-01, 7.8D-01, -6.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.907146 5 C s 105 2.491860 5 C s
192 2.392190 9 C s 246 -2.053719 11 N s
158 1.953363 7 N pz 159 -1.851242 7 N s
131 1.780640 6 N pz 156 -1.618064 7 N px
128 -1.575028 6 N s 196 -1.441787 9 C s
Vector 240 Occ=0.000000D+00 E= 4.694370D+00
MO Center= 1.2D-01, 5.0D-01, -5.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.213277 7 N s 132 -2.694162 6 N s
101 2.515021 5 C s 192 -1.957212 9 C s
41 -1.265394 2 N s 155 1.212051 7 N s
40 1.040893 2 N pz 39 -1.022125 2 N py
37 -1.014665 2 N s 158 -0.991837 7 N pz
Vector 241 Occ=0.000000D+00 E= 4.712123D+00
MO Center= -5.9D-01, -4.4D-01, 7.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.991283 7 N s 192 -1.520511 9 C s
246 0.913639 11 N s 105 0.907743 5 C s
52 -0.857545 2 N d 0 131 0.856502 6 N pz
129 -0.842063 6 N px 128 -0.821748 6 N s
196 -0.813099 9 C s 132 -0.750995 6 N s
Vector 242 Occ=0.000000D+00 E= 4.718437D+00
MO Center= -2.7D-01, 2.0D-01, 8.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.828165 6 N s 159 -2.689520 7 N s
155 -1.951783 7 N s 41 -1.827437 2 N s
192 1.445293 9 C s 128 1.269004 6 N s
103 -1.240617 5 C py 104 0.917901 5 C pz
40 0.796102 2 N pz 130 -0.797878 6 N py
Vector 243 Occ=0.000000D+00 E= 4.757840D+00
MO Center= -2.8D-01, 1.7D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.170176 6 N s 37 -1.800158 2 N s
39 -1.680622 2 N py 103 -1.524429 5 C py
104 1.475368 5 C pz 130 -1.049430 6 N py
101 1.037727 5 C s 68 -1.003286 3 O s
107 -0.994525 5 C py 10 -0.942715 1 O s
Vector 244 Occ=0.000000D+00 E= 4.786480D+00
MO Center= 1.8D-01, 3.6D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.827726 2 N s 128 1.644830 6 N s
101 -1.458929 5 C s 159 1.364899 7 N s
132 -1.332705 6 N s 104 -1.108146 5 C pz
263 -0.950266 11 N d 2 102 0.923871 5 C px
247 0.917540 11 N px 249 -0.903725 11 N pz
Vector 245 Occ=0.000000D+00 E= 4.817854D+00
MO Center= -1.7D-03, -3.8D-01, -6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.006221 7 N s 132 -2.565742 6 N s
105 2.322305 5 C s 101 2.146249 5 C s
250 -1.674931 11 N s 104 1.505623 5 C pz
37 -1.456865 2 N s 196 -1.455883 9 C s
41 -1.446796 2 N s 39 -1.436258 2 N py
Vector 246 Occ=0.000000D+00 E= 4.823330D+00
MO Center= -3.8D-01, -3.3D-01, 5.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.597050 7 N s 132 1.328896 6 N s
130 -1.215600 6 N py 192 -1.050894 9 C s
250 0.870857 11 N s 9 0.770796 1 O pz
118 0.741916 5 C d 2 64 -0.712711 3 O s
131 0.715192 6 N pz 53 0.707187 2 N d 1
Vector 247 Occ=0.000000D+00 E= 4.879316D+00
MO Center= -3.1D-01, 1.0D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.530088 7 N s 132 2.494903 6 N s
128 -1.915431 6 N s 246 -1.599088 11 N s
131 1.507691 6 N pz 104 -1.389959 5 C pz
159 -1.362591 7 N s 223 -1.314796 10 O s
102 1.285441 5 C px 39 1.214500 2 N py
Vector 248 Occ=0.000000D+00 E= 4.901568D+00
MO Center= -1.1D-01, 7.1D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.900705 11 N s 101 2.778314 5 C s
37 -2.488967 2 N s 159 2.011753 7 N s
132 -1.726077 6 N s 128 1.562829 6 N s
155 -1.560309 7 N s 103 -1.272208 5 C py
104 1.249300 5 C pz 194 -1.160403 9 C py
Vector 249 Occ=0.000000D+00 E= 4.967757D+00
MO Center= 6.3D-01, -1.4D-01, -9.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.470272 2 N s 132 -2.237625 6 N s
196 -2.229522 9 C s 105 1.806827 5 C s
194 -1.645194 9 C py 248 -1.506170 11 N py
108 -1.275900 5 C pz 159 1.227252 7 N s
223 1.173915 10 O s 195 1.089382 9 C pz
Vector 250 Occ=0.000000D+00 E= 5.044066D+00
MO Center= -2.4D-01, -1.9D-02, 3.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.280903 2 N s 14 -2.063777 1 O s
128 -1.425826 6 N s 161 -1.323752 7 N py
10 1.304223 1 O s 157 -1.283696 7 N py
68 -1.170441 3 O s 115 -1.105604 5 C d -1
175 0.998395 8 H s 265 0.922522 12 H s
Vector 251 Occ=0.000000D+00 E= 5.136241D+00
MO Center= -1.8D-01, -6.5D-01, 4.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.924307 2 N s 115 1.727875 5 C d -1
14 -1.718294 1 O s 265 -1.635704 12 H s
104 -1.583023 5 C pz 10 1.396657 1 O s
64 -1.374103 3 O s 114 -1.325083 5 C d -2
155 1.205028 7 N s 39 1.172319 2 N py
Vector 252 Occ=0.000000D+00 E= 5.203877D+00
MO Center= -9.2D-01, -4.3D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.148589 7 N s 64 3.021494 3 O s
132 -2.439652 6 N s 37 -2.009301 2 N s
62 -1.586596 3 O py 135 1.280034 6 N pz
10 1.145785 1 O s 68 -1.124370 3 O s
58 1.031279 3 O py 36 -1.022046 2 N pz
Vector 253 Occ=0.000000D+00 E= 5.301898D+00
MO Center= 2.3D-01, 1.1D+00, -9.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.296583 12 H s 159 2.282804 7 N s
174 2.049835 8 H s 153 -2.008775 7 N py
250 -1.573695 11 N s 248 -1.558672 11 N py
244 -1.527041 11 N py 105 1.338978 5 C s
132 -1.326725 6 N s 190 -1.285295 9 C py
Vector 254 Occ=0.000000D+00 E= 5.368747D+00
MO Center= 1.1D-01, 8.8D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.559671 7 N py 190 1.493907 9 C py
159 -1.429208 7 N s 174 -1.295305 8 H s
250 1.268163 11 N s 194 1.217233 9 C py
132 1.113621 6 N s 99 -1.086126 5 C py
206 1.071675 9 C d -1 154 1.011523 7 N pz
Vector 255 Occ=0.000000D+00 E= 5.449634D+00
MO Center= 8.8D-02, -2.1D-01, -8.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.901035 7 N s 128 2.744742 6 N s
103 -2.155227 5 C py 192 1.717601 9 C s
132 1.669026 6 N s 246 -1.583115 11 N s
159 -1.445870 7 N s 174 1.355709 8 H s
196 1.242358 9 C s 172 1.125523 7 N d 2
Vector 256 Occ=0.000000D+00 E= 5.487051D+00
MO Center= -1.3D-01, -7.5D-01, 5.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.853077 7 N s 128 -1.981466 6 N s
174 -1.531744 8 H s 8 1.406550 1 O py
37 1.351834 2 N s 275 1.349896 13 H s
39 1.300415 2 N py 99 1.173574 5 C py
172 -1.113252 7 N d 2 126 1.070537 6 N py
Vector 257 Occ=0.000000D+00 E= 5.581703D+00
MO Center= 4.2D-01, -6.1D-02, -7.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.732352 11 N s 159 3.306712 7 N s
155 -3.115025 7 N s 265 -2.908832 12 H s
132 -2.551003 6 N s 41 2.183406 2 N s
174 2.032014 8 H s 161 -1.752087 7 N py
192 -1.500460 9 C s 196 -1.445683 9 C s
Vector 258 Occ=0.000000D+00 E= 5.762897D+00
MO Center= 1.3D+00, 6.1D-01, -2.1D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.326551 10 O s 192 -3.172697 9 C s
191 2.549783 9 C pz 196 -2.313767 9 C s
105 2.132366 5 C s 189 -2.046154 9 C px
159 1.989083 7 N s 132 -1.858094 6 N s
195 1.776987 9 C pz 218 1.758189 10 O pz
Vector 259 Occ=0.000000D+00 E= 6.019899D+00
MO Center= -9.2D-01, -5.2D-01, 1.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.425514 2 N s 64 -2.044859 3 O s
63 2.018336 3 O pz 36 1.475555 2 N pz
67 1.160534 3 O pz 59 -1.119327 3 O pz
78 -1.087994 3 O d -1 101 -0.900952 5 C s
39 0.866143 2 N py 35 0.839882 2 N py
Vector 260 Occ=0.000000D+00 E= 6.406534D+00
MO Center= 1.6D+00, 6.9D-01, -2.4D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.788427 10 O d -2 228 0.667937 10 O d -1
232 -0.420966 10 O d -2 231 -0.380597 10 O d 2
233 -0.355622 10 O d -1 41 0.316224 2 N s
205 0.221301 9 C d -2 230 0.206906 10 O d 1
236 0.201707 10 O d 2 206 0.196114 9 C d -1
Vector 261 Occ=0.000000D+00 E= 6.432006D+00
MO Center= -7.5D-02, -1.8D+00, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.179452 2 N s 37 0.807024 2 N s
20 0.701969 1 O d 0 108 -0.609533 5 C pz
21 -0.590313 1 O d 1 192 0.527713 9 C s
250 -0.495857 11 N s 196 -0.491473 9 C s
101 -0.485311 5 C s 248 -0.442461 11 N py
Vector 262 Occ=0.000000D+00 E= 6.442870D+00
MO Center= -8.5D-01, -5.0D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.532515 2 N s 101 -1.830955 5 C s
246 1.509659 11 N s 37 1.175173 2 N s
103 1.069178 5 C py 72 -0.752859 3 O d -2
76 0.725787 3 O d 2 68 -0.679505 3 O s
132 -0.655073 6 N s 42 0.607061 2 N px
Vector 263 Occ=0.000000D+00 E= 6.462509D+00
MO Center= 1.5D+00, 6.0D-01, -2.3D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.493191 5 C s 196 -1.363379 9 C s
219 1.341613 10 O s 195 1.205762 9 C pz
155 -1.185562 7 N s 193 -1.001667 9 C px
231 -0.827835 10 O d 2 246 -0.760543 11 N s
209 -0.672172 9 C d 2 108 -0.575331 5 C pz
Vector 264 Occ=0.000000D+00 E= 6.538101D+00
MO Center= -8.0D-01, -6.3D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.172912 5 C s 75 0.944403 3 O d 1
128 -0.754928 6 N s 80 -0.670591 3 O d 1
132 -0.564297 6 N s 37 -0.535075 2 N s
22 0.487825 1 O d 2 103 0.444423 5 C py
104 0.402419 5 C pz 102 -0.397214 5 C px
Vector 265 Occ=0.000000D+00 E= 6.548258D+00
MO Center= -2.5D-01, -1.7D+00, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.394067 3 O s 196 -1.146333 9 C s
37 -1.069352 2 N s 105 1.072004 5 C s
40 -1.006317 2 N pz 19 -0.856514 1 O d -1
132 -0.759071 6 N s 108 -0.752284 5 C pz
159 0.714597 7 N s 101 0.640317 5 C s
Vector 266 Occ=0.000000D+00 E= 6.595382D+00
MO Center= -4.0D-01, -1.4D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.581273 2 N s 68 -1.699504 3 O s
64 -1.586001 3 O s 37 1.537719 2 N s
105 -0.784191 5 C s 66 0.769427 3 O py
104 -0.768090 5 C pz 83 0.735382 4 H s
250 -0.678542 11 N s 275 -0.681017 13 H s
Vector 267 Occ=0.000000D+00 E= 6.655464D+00
MO Center= 8.9D-01, 2.6D-01, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.510158 2 N s 68 -1.339476 3 O s
37 0.990997 2 N s 64 -0.927167 3 O s
229 0.812247 10 O d 0 101 -0.729970 5 C s
66 0.667518 3 O py 234 -0.607756 10 O d 0
83 0.564209 4 H s 40 0.470561 2 N pz
Vector 268 Occ=0.000000D+00 E= 6.664794D+00
MO Center= -2.3D-02, -3.8D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.723186 2 N s 37 1.610163 2 N s
68 -1.600401 3 O s 64 -1.484355 3 O s
101 -1.124448 5 C s 66 1.010856 3 O py
83 0.827182 4 H s 196 0.803197 9 C s
105 -0.755071 5 C s 128 0.673915 6 N s
Vector 269 Occ=0.000000D+00 E= 6.740952D+00
MO Center= -4.0D-01, -1.4D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.447540 2 N s 37 2.544813 2 N s
10 -2.225608 1 O s 14 -2.187937 1 O s
101 -1.479365 5 C s 38 1.162825 2 N px
11 1.135781 1 O px 275 1.052492 13 H s
103 0.963663 5 C py 68 -0.945058 3 O s
Vector 270 Occ=0.000000D+00 E= 6.789540D+00
MO Center= -7.3D-01, -7.6D-01, 1.9D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.798403 2 N s 41 2.703458 2 N s
64 -2.463479 3 O s 68 -1.893897 3 O s
10 -1.620398 1 O s 14 -1.246817 1 O s
275 1.048891 13 H s 74 0.957651 3 O d 0
67 0.924255 3 O pz 104 -0.925260 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.835486D+00
MO Center= 1.6D+00, 7.1D-01, -2.4D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.779949 9 C s 219 -2.889897 10 O s
132 2.237540 6 N s 159 -2.099192 7 N s
223 -1.879693 10 O s 196 1.771872 9 C s
41 1.527446 2 N s 222 -1.488965 10 O pz
220 1.190388 10 O px 37 1.075471 2 N s
Vector 272 Occ=0.000000D+00 E= 6.887986D+00
MO Center= 1.6D+00, 7.0D-01, -2.4D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.231368 9 C d -1 221 1.004017 10 O py
205 -0.983554 9 C d -2 228 -0.881641 10 O d -1
233 0.846557 10 O d -1 196 -0.711301 9 C s
227 0.705350 10 O d -2 157 0.686358 7 N py
232 -0.676060 10 O d -2 155 -0.672134 7 N s
Vector 273 Occ=0.000000D+00 E= 6.959310D+00
MO Center= -9.8D-01, -3.1D-01, 2.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.096822 2 N s 68 -2.119509 3 O s
83 -2.052616 4 H s 37 1.915501 2 N s
67 1.922547 3 O pz 101 -1.475285 5 C s
64 1.079921 3 O s 78 -1.069030 3 O d -1
73 1.031673 3 O d -1 14 -0.861549 1 O s
Vector 274 Occ=0.000000D+00 E= 7.036233D+00
MO Center= -6.2D-02, -2.0D+00, 1.4D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.189931 2 N s 37 2.112387 2 N s
12 -1.765859 1 O py 14 -1.757302 1 O s
275 -1.681898 13 H s 68 -1.287751 3 O s
23 1.098139 1 O d -2 18 -1.082749 1 O d -2
10 0.823320 1 O s 101 -0.782232 5 C s
Vector 275 Occ=0.000000D+00 E= 2.353680D+01
MO Center= -1.3D-01, 9.5D-02, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.046655 5 C s 92 -1.848912 5 C s
192 -1.525051 9 C s 246 1.367920 11 N s
101 -1.328723 5 C s 128 1.157682 6 N s
184 0.956814 9 C s 97 -0.903564 5 C s
183 -0.865034 9 C s 219 0.755558 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372268D+01
MO Center= 6.2D-01, 5.4D-01, -1.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.065963 9 C s 183 -1.852931 9 C s
105 -1.481149 5 C s 196 1.358020 9 C s
192 -1.301481 9 C s 219 1.234771 10 O s
188 -1.046771 9 C s 93 -0.967917 5 C s
92 0.867493 5 C s 159 -0.733854 7 N s
Vector 277 Occ=0.000000D+00 E= 3.506657D+01
MO Center= -6.2D-01, -1.9D-01, 5.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.713228 2 N s 101 1.616041 5 C s
28 1.604386 2 N s 120 -1.246201 6 N s
119 1.170918 6 N s 128 -0.882404 6 N s
238 -0.858400 11 N s 237 0.807338 11 N s
41 -0.773613 2 N s 192 0.742505 9 C s
Vector 278 Occ=0.000000D+00 E= 3.508538D+01
MO Center= -4.0D-02, 1.5D+00, -7.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -2.087544 7 N s 146 1.958759 7 N s
155 -1.030485 7 N s 128 0.894508 6 N s
120 0.847894 6 N s 119 -0.795889 6 N s
250 -0.742921 11 N s 105 0.639902 5 C s
195 0.641570 9 C pz 157 0.621190 7 N py
Vector 279 Occ=0.000000D+00 E= 3.518902D+01
MO Center= -2.9D-01, -1.5D-01, 1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.453047 2 N s 28 1.355748 2 N s
238 1.338055 11 N s 237 -1.253707 11 N s
192 -1.170072 9 C s 246 0.975333 11 N s
120 0.970052 6 N s 119 -0.908128 6 N s
248 0.869740 11 N py 104 0.846202 5 C pz
Vector 280 Occ=0.000000D+00 E= 3.527773D+01
MO Center= 2.2D-02, 3.7D-01, -4.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.657853 11 N s 237 1.549323 11 N s
120 1.434545 6 N s 119 -1.339427 6 N s
128 0.881114 6 N s 147 0.650389 7 N s
246 -0.628291 11 N s 146 -0.607051 7 N s
103 -0.508623 5 C py 242 0.486693 11 N s
Vector 281 Occ=0.000000D+00 E= 4.950033D+01
MO Center= -4.2D-01, -1.4D+00, 1.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.859496 1 O s 1 1.780276 1 O s
56 1.433222 3 O s 55 -1.371437 3 O s
14 0.876572 1 O s 68 -0.595729 3 O s
10 -0.550344 1 O s 105 0.415711 5 C s
64 0.392489 3 O s 43 0.379475 2 N py
Vector 282 Occ=0.000000D+00 E= 4.952050D+01
MO Center= -6.7D-01, -9.2D-01, 1.9D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.859360 3 O s 55 1.778413 3 O s
2 -1.433439 1 O s 1 1.371764 1 O s
41 -1.146775 2 N s 68 0.948292 3 O s
64 -0.862484 3 O s 37 0.768613 2 N s
10 -0.625344 1 O s 14 0.598529 1 O s
Vector 283 Occ=0.000000D+00 E= 4.963822D+01
MO Center= 1.6D+00, 7.2D-01, -2.4D+00, r^2= 1.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.349599 10 O s 210 2.245882 10 O s
219 -0.740506 10 O s 195 -0.677478 9 C pz
193 0.550961 9 C px 128 -0.527431 6 N s
155 0.429550 7 N s 215 0.422171 10 O s
223 -0.370428 10 O s 103 0.350824 5 C py
center of mass
--------------
x = 0.00566936 y = 0.03164892 z = -0.02688881
moments of inertia (a.u.)
------------------
1642.141312182231 -114.418729394742 511.860668543958
-114.418729394742 1347.407807973452 475.992286205511
511.860668543958 475.992286205511 946.764448618255
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.677235 -0.338618 -0.338618 -0.000000
1 0 1 0 -0.757800 -0.378900 -0.378900 -0.000000
1 0 0 1 0.907596 0.453798 0.453798 0.000000
2 2 0 0 -31.151427 -98.846280 -98.846280 166.541132
2 1 1 0 3.574961 -27.980585 -27.980585 59.536131
2 1 0 1 -5.827206 128.803497 128.803497 -263.434200
2 0 2 0 -10.636029 -175.727431 -175.727431 340.818833
2 0 1 1 -11.206226 119.984301 119.984301 -251.174828
2 0 0 2 -15.793744 -274.617472 -274.617472 533.441200
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.091405 -3.844241 2.665270 0.037323 -0.007740 0.021671
2 N -1.740229 -1.712365 2.211754 -0.099349 0.020013 0.085728
3 O -1.967922 -0.490034 4.142639 0.041326 -0.056941 -0.122996
4 H -1.565656 -1.463243 5.683200 0.009201 0.002030 -0.000862
5 C -0.642166 -0.075617 0.330117 -0.013550 0.082964 0.016218
6 N -1.207761 2.319818 0.227297 -0.015486 -0.072072 0.061514
7 N 0.172987 3.201073 -1.781955 0.041666 0.020349 -0.067716
8 H 0.163103 5.033314 -2.355562 0.003642 -0.011230 -0.002052
9 C 1.568209 1.265314 -2.856150 -0.044244 0.004346 0.061099
10 O 3.011166 1.367642 -4.635951 0.017560 -0.008301 -0.020017
11 N 1.002690 -0.839671 -1.483359 0.032256 0.000282 -0.028395
12 H 1.800041 -2.528330 -1.840498 -0.003677 0.011185 -0.001673
13 H -1.162275 -5.228843 2.077244 -0.006668 0.015115 -0.002520
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.58 |
----------------------------------------
| WALL | 0.03 | 28.63 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -522.47176940 0.0D+00 0.13837 0.02379 0.00000 0.00000 230.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.44623 0.01592
2 Stretch 1 13 0.97714 -0.00666
3 Stretch 2 3 1.21529 -0.13837
4 Stretch 2 5 1.44197 0.01075
5 Stretch 3 4 0.98749 0.00021
6 Stretch 5 6 1.30360 -0.05103
7 Stretch 5 11 1.35722 0.02476
8 Stretch 6 7 1.37180 0.05689
9 Stretch 7 8 1.01600 -0.01012
10 Stretch 7 9 1.38476 -0.03033
11 Stretch 9 10 1.21368 0.02621
12 Stretch 9 11 1.36311 -0.02498
13 Stretch 11 12 1.00612 -0.01116
14 Bend 1 2 3 109.60134 -0.00270
15 Bend 1 2 5 109.87802 0.00029
16 Bend 2 1 13 100.49757 -0.01493
17 Bend 2 3 4 113.27548 -0.00069
18 Bend 2 5 6 121.35741 0.00126
19 Bend 2 5 11 124.59347 -0.00564
20 Bend 3 2 5 107.50748 -0.02593
21 Bend 5 6 7 103.92333 -0.01197
22 Bend 5 11 9 105.91314 0.00788
23 Bend 5 11 12 131.78693 -0.00196
24 Bend 6 5 11 114.04241 0.00441
25 Bend 6 7 8 123.58938 0.00821
26 Bend 6 7 9 110.52887 -0.00995
27 Bend 7 9 10 128.38841 0.00094
28 Bend 7 9 11 105.58561 0.00964
29 Bend 8 7 9 125.87705 0.00173
30 Bend 9 11 12 122.25006 -0.00590
31 Bend 10 9 11 126.02538 -0.01058
32 Torsion 1 2 3 4 -21.27104 -0.00391
33 Torsion 1 2 5 6 -154.86599 0.01053
34 Torsion 1 2 5 11 26.13367 0.00794
35 Torsion 2 5 6 7 -179.53701 -0.00007
36 Torsion 2 5 11 9 179.86859 0.00117
37 Torsion 2 5 11 12 -2.72748 0.00162
38 Torsion 3 2 1 13 126.28838 0.01713
39 Torsion 3 2 5 6 -35.64978 -0.00788
40 Torsion 3 2 5 11 145.34989 -0.01047
41 Torsion 4 3 2 5 -140.66414 0.01247
42 Torsion 5 2 1 13 -115.78610 -0.01591
43 Torsion 5 6 7 8 -179.34956 -0.00083
44 Torsion 5 6 7 9 -0.09755 -0.00195
45 Torsion 5 11 9 7 -0.78795 -0.00007
46 Torsion 5 11 9 10 178.94752 0.00071
47 Torsion 6 5 11 9 0.80333 -0.00123
48 Torsion 6 5 11 12 178.20726 -0.00078
49 Torsion 6 7 9 10 -179.15744 0.00057
50 Torsion 6 7 9 11 0.56962 0.00134
51 Torsion 7 6 5 11 -0.43810 0.00218
52 Torsion 7 9 11 12 -178.49933 -0.00054
53 Torsion 8 7 9 10 0.07356 -0.00052
54 Torsion 8 7 9 11 179.80062 0.00024
55 Torsion 10 9 11 12 1.23615 0.00024
Restricting large step in mode 10 eval= 3.6D-02 step= 9.3D-01 new= 3.0D-01
Restricting large step in mode 15 eval= 5.6D-02 step= 4.3D-01 new= 3.0D-01
Restricting overall step due to large component. alpha= 0.99
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 232.3
Time prior to 1st pass: 232.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.4678192571 -9.89D+02 2.90D-03 3.42D-01 246.2
d= 0,ls=0.0,diis 2 -522.5130069268 -4.52D-02 1.31D-03 3.46D-02 259.7
d= 0,ls=0.0,diis 3 -522.4885058047 2.45D-02 1.45D-03 2.21D-01 273.0
d= 0,ls=0.0,diis 4 -522.5118744257 -2.34D-02 4.83D-04 2.95D-02 286.3
d= 0,ls=0.0,diis 5 -522.5163059681 -4.43D-03 9.86D-05 2.08D-03 300.7
d= 0,ls=0.0,diis 6 -522.5164869580 -1.81D-04 4.98D-05 2.21D-04 313.8
d= 0,ls=0.0,diis 7 -522.5164982165 -1.13D-05 2.29D-05 1.18D-04 327.0
d= 0,ls=0.0,diis 8 -522.5165111952 -1.30D-05 5.10D-06 6.16D-06 340.2
d= 0,ls=0.0,diis 9 -522.5165118683 -6.73D-07 2.66D-06 1.18D-06 353.4
Total DFT energy = -522.516511868287
One electron energy = -1610.977166496202
Coulomb energy = 686.693193176457
Exchange-Corr. energy = -65.009925019376
Nuclear repulsion energy = 466.777386470834
Numeric. integr. density = 66.000002160139
Total iterative time = 121.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.960748D+01
MO Center= -1.1D+00, -2.4D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551337 3 O s 56 0.469695 3 O s
Vector 2 Occ=2.000000D+00 E=-1.960465D+01
MO Center= -6.4D-02, -2.0D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551336 1 O s 2 0.469709 1 O s
Vector 3 Occ=2.000000D+00 E=-1.955304D+01
MO Center= 1.6D+00, 7.8D-01, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551298 10 O s 211 0.469664 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494137D+01
MO Center= -8.7D-01, -8.5D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557565 2 N s 29 0.465720 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488444D+01
MO Center= 1.0D-01, 1.7D+00, -9.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557342 7 N s 147 0.465644 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485641D+01
MO Center= -5.7D-01, 1.3D+00, 5.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557352 6 N s 120 0.465718 6 N s
128 -0.032798 6 N s
Vector 7 Occ=2.000000D+00 E=-1.482050D+01
MO Center= 5.5D-01, -4.7D-01, -8.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557349 11 N s 238 0.465557 11 N s
Vector 8 Occ=2.000000D+00 E=-1.076424D+01
MO Center= -2.7D-01, -5.2D-02, 1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563042 5 C s 93 0.462995 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074487D+01
MO Center= 8.5D-01, 6.6D-01, -1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563050 9 C s 184 0.462844 9 C s
196 -0.026460 9 C s
Vector 10 Occ=2.000000D+00 E=-1.594237D+00
MO Center= -3.6D-01, -3.6D-02, 5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.256900 2 N s 60 0.213143 3 O s
151 0.206018 7 N s 124 0.203555 6 N s
6 0.182941 1 O s 64 0.175001 3 O s
97 0.171472 5 C s 10 0.148729 1 O s
128 0.134151 6 N s 242 0.118724 11 N s
Vector 11 Occ=2.000000D+00 E=-1.573941D+00
MO Center= -3.1D-01, 8.9D-02, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.241721 7 N s 33 0.232293 2 N s
60 0.227608 3 O s 124 -0.204092 6 N s
6 0.192034 1 O s 64 0.183977 3 O s
10 0.159766 1 O s 155 -0.130864 7 N s
188 -0.128572 9 C s 41 0.126575 2 N s
Vector 12 Occ=2.000000D+00 E=-1.485822D+00
MO Center= 1.1D+00, 7.7D-01, -2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.459214 10 O s 219 0.329838 10 O s
188 0.252895 9 C s 211 -0.159243 10 O s
124 -0.144286 6 N s 210 -0.099585 10 O s
184 -0.095722 9 C s 218 0.094260 10 O pz
191 -0.084362 9 C pz 187 -0.077478 9 C pz
Vector 13 Occ=2.000000D+00 E=-1.453630D+00
MO Center= -5.9D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.397128 1 O s 60 -0.373458 3 O s
10 0.317649 1 O s 64 -0.283900 3 O s
68 0.146305 3 O s 2 -0.136419 1 O s
56 0.127450 3 O s 14 -0.123450 1 O s
35 -0.090950 2 N py 1 -0.085147 1 O s
Vector 14 Occ=2.000000D+00 E=-1.403791D+00
MO Center= 2.9D-01, 4.1D-02, -6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.400999 11 N s 246 0.267288 11 N s
151 -0.225046 7 N s 97 0.194448 5 C s
238 -0.146037 11 N s 6 -0.124641 1 O s
124 -0.120115 6 N s 10 -0.103784 1 O s
155 -0.103394 7 N s 215 -0.098050 10 O s
Vector 15 Occ=2.000000D+00 E=-1.304910D+00
MO Center= -2.5D-01, 1.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.249907 5 C s 124 0.196568 6 N s
33 0.193724 2 N s 151 -0.189616 7 N s
37 0.185202 2 N s 60 -0.167065 3 O s
128 0.165329 6 N s 242 -0.152443 11 N s
155 -0.151091 7 N s 246 -0.145220 11 N s
Vector 16 Occ=2.000000D+00 E=-1.230840D+00
MO Center= -2.8D-01, 2.5D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.279487 2 N s 151 0.248888 7 N s
37 0.233913 2 N s 124 -0.231465 6 N s
155 0.206398 7 N s 128 -0.201152 6 N s
6 -0.170139 1 O s 41 -0.162626 2 N s
60 -0.156122 3 O s 10 -0.149861 1 O s
Vector 17 Occ=2.000000D+00 E=-1.128409D+00
MO Center= 2.5D-01, 6.8D-01, -7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.259421 7 N s 188 -0.213422 9 C s
132 -0.193521 6 N s 242 0.171850 11 N s
196 -0.170941 9 C s 153 0.154725 7 N py
244 -0.144893 11 N py 126 0.141511 6 N py
152 -0.133055 7 N px 192 -0.133292 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086293D+00
MO Center= -3.1D-02, -2.7D-02, 7.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.254849 5 C s 33 -0.172556 2 N s
245 0.166069 11 N pz 63 0.142784 3 O pz
101 0.134220 5 C s 60 0.121058 3 O s
188 -0.120781 9 C s 190 0.119917 9 C py
243 -0.118682 11 N px 37 -0.118059 2 N s
Vector 19 Occ=2.000000D+00 E=-1.038301D+00
MO Center= -1.2D-01, -3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179958 1 O py 35 -0.149174 2 N py
4 0.121521 1 O py 245 0.109364 11 N pz
98 0.107822 5 C px 265 -0.107384 12 H s
12 0.105425 1 O py 153 -0.102087 7 N py
127 -0.100499 6 N pz 100 -0.099908 5 C pz
Vector 20 Occ=2.000000D+00 E=-1.001669D+00
MO Center= -4.9D-01, -5.4D-01, 1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.251644 3 O pz 36 -0.176054 2 N pz
59 0.169094 3 O pz 67 0.144294 3 O pz
245 -0.125784 11 N pz 100 0.124391 5 C pz
34 0.123466 2 N px 83 0.117494 4 H s
8 0.116664 1 O py 32 -0.115897 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.804116D-01
MO Center= -3.2D-01, -4.6D-02, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171080 1 O py 36 0.168430 2 N pz
41 0.153461 2 N s 99 0.152982 5 C py
153 0.143755 7 N py 127 0.137952 6 N pz
126 -0.120645 6 N py 4 0.115735 1 O py
32 0.112680 2 N pz 95 0.107317 5 C py
Vector 22 Occ=2.000000D+00 E=-9.633236D-01
MO Center= 4.6D-01, 3.8D-01, -9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.248428 11 N py 153 0.215717 7 N py
190 -0.194535 9 C py 265 -0.169148 12 H s
240 0.168063 11 N py 149 0.145252 7 N py
174 0.135416 8 H s 186 -0.134023 9 C py
248 0.120335 11 N py 264 -0.120287 12 H s
Vector 23 Occ=2.000000D+00 E=-9.550860D-01
MO Center= -1.0D-01, 2.6D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.148382 7 N pz 125 0.132838 6 N px
100 0.126751 5 C pz 35 0.115195 2 N py
37 -0.114103 2 N s 98 0.108890 5 C px
34 0.107433 2 N px 152 0.101873 7 N px
150 0.096815 7 N pz 243 0.094475 11 N px
Vector 24 Occ=2.000000D+00 E=-9.145026D-01
MO Center= -3.3D-01, -5.1D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.198057 1 O s 37 -0.191267 2 N s
7 0.170394 1 O px 34 0.168003 2 N px
6 0.136562 1 O s 35 0.136204 2 N py
152 -0.132389 7 N px 41 0.130398 2 N s
33 -0.129270 2 N s 3 0.117735 1 O px
Vector 25 Occ=2.000000D+00 E=-8.621893D-01
MO Center= 1.5D+00, 7.5D-01, -2.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413255 10 O s 215 0.290654 10 O s
218 -0.266451 10 O pz 188 -0.209163 9 C s
216 0.205488 10 O px 214 -0.191282 10 O pz
192 -0.169831 9 C s 191 0.158444 9 C pz
212 0.147366 10 O px 222 -0.143559 10 O pz
Vector 26 Occ=2.000000D+00 E=-8.244290D-01
MO Center= -8.5D-01, -5.3D-01, 2.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.300191 3 O py 64 0.291193 3 O s
66 0.222416 3 O py 58 0.208581 3 O py
60 0.189667 3 O s 159 0.161372 7 N s
9 -0.155415 1 O pz 132 -0.139626 6 N s
13 -0.135130 1 O pz 83 -0.132793 4 H s
Vector 27 Occ=2.000000D+00 E=-8.165565D-01
MO Center= 5.1D-01, 4.3D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.180758 10 O px 125 -0.160359 6 N px
189 0.160195 9 C px 220 0.137896 10 O px
218 0.136269 10 O pz 191 0.130336 9 C pz
212 0.121848 10 O px 129 -0.117556 6 N px
243 0.110750 11 N px 127 -0.106895 6 N pz
Vector 28 Occ=2.000000D+00 E=-8.066546D-01
MO Center= -1.6D-01, -6.6D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.213575 1 O px 10 0.205666 1 O s
11 0.168566 1 O px 61 -0.162783 3 O px
6 0.150693 1 O s 3 0.147381 1 O px
152 0.139715 7 N px 65 -0.134458 3 O px
243 -0.132511 11 N px 34 -0.121403 2 N px
Vector 29 Occ=2.000000D+00 E=-7.920451D-01
MO Center= -3.1D-01, 1.2D+00, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.415932 6 N s 124 0.239846 6 N s
126 0.221002 6 N py 125 -0.178468 6 N px
127 0.173620 6 N pz 130 0.157284 6 N py
155 -0.157294 7 N s 122 0.151894 6 N py
217 0.132000 10 O py 99 -0.124545 5 C py
Vector 30 Occ=2.000000D+00 E=-7.808826D-01
MO Center= 4.5D-02, -6.6D-02, 8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.223844 3 O px 65 0.191903 3 O px
243 -0.162321 11 N px 57 0.152214 3 O px
216 0.130634 10 O px 98 -0.129445 5 C px
41 0.128796 2 N s 247 -0.129391 11 N px
245 -0.119353 11 N pz 218 0.112849 10 O pz
Vector 31 Occ=2.000000D+00 E=-7.478413D-01
MO Center= -2.5D-01, -1.6D+00, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.369487 1 O pz 13 0.343099 1 O pz
5 0.255169 1 O pz 62 0.182573 3 O py
66 0.157457 3 O py 7 -0.154933 1 O px
41 0.150232 2 N s 11 -0.134766 1 O px
132 -0.132478 6 N s 159 0.132573 7 N s
Vector 32 Occ=2.000000D+00 E=-7.114188D-01
MO Center= 1.2D+00, 7.6D-01, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.387683 10 O py 221 0.316790 10 O py
213 0.267006 10 O py 159 -0.151514 7 N s
128 -0.127198 6 N s 216 -0.094560 10 O px
41 0.087617 2 N s 127 -0.082805 6 N pz
132 0.081387 6 N s 152 -0.081346 7 N px
Vector 33 Occ=2.000000D+00 E=-6.772008D-01
MO Center= -3.2D-01, -2.5D-01, 6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.274919 3 O px 65 0.254810 3 O px
34 -0.194481 2 N px 57 0.188906 3 O px
196 0.187590 9 C s 38 -0.159336 2 N px
105 -0.145088 5 C s 37 0.142445 2 N s
30 -0.129881 2 N px 216 -0.127864 10 O px
Vector 34 Occ=0.000000D+00 E=-6.029196D-01
MO Center= -1.8D-01, 4.6D-01, -8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.190353 2 N px 125 -0.177921 6 N px
129 -0.172635 6 N px 152 0.171431 7 N px
156 0.170402 7 N px 37 -0.167716 2 N s
38 0.160407 2 N px 127 -0.145921 6 N pz
154 0.143851 7 N pz 158 0.139917 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.393038D-01
MO Center= -3.3D-01, 2.1D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.382967 2 N s 102 0.341219 5 C px
37 0.292749 2 N s 98 0.289654 5 C px
129 -0.266515 6 N px 104 0.261757 5 C pz
125 -0.218239 6 N px 131 -0.213069 6 N pz
94 0.181400 5 C px 247 -0.176654 11 N px
Vector 36 Occ=0.000000D+00 E=-3.817511D-01
MO Center= 7.7D-01, 5.3D-01, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.466143 9 C px 195 0.337313 9 C pz
189 0.313485 9 C px 196 0.243175 9 C s
191 0.241325 9 C pz 220 -0.223151 10 O px
14 -0.197762 1 O s 185 0.198240 9 C px
108 0.194577 5 C pz 216 -0.191765 10 O px
Vector 37 Occ=0.000000D+00 E=-3.693901D-01
MO Center= -4.4D-01, -1.0D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.542549 1 O s 10 0.398796 1 O s
132 -0.375351 6 N s 39 0.370696 2 N py
68 -0.369703 3 O s 159 0.330266 7 N s
41 -0.303405 2 N s 84 0.300092 4 H s
64 -0.268441 3 O s 43 0.266634 2 N py
Vector 38 Occ=0.000000D+00 E=-3.329280D-01
MO Center= -3.3D-01, -8.3D-01, 1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.929326 2 N s 37 0.635033 2 N s
68 -0.607271 3 O s 266 0.402487 12 H s
64 -0.389943 3 O s 276 0.341611 13 H s
250 -0.323602 11 N s 33 0.299886 2 N s
84 0.293365 4 H s 10 -0.286710 1 O s
Vector 39 Occ=0.000000D+00 E=-3.308668D-01
MO Center= -5.3D-02, -5.4D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.835375 9 C s 41 -0.746163 2 N s
132 -0.678681 6 N s 37 -0.569167 2 N s
246 -0.520277 11 N s 159 0.471700 7 N s
105 0.389213 5 C s 128 -0.348198 6 N s
108 0.340445 5 C pz 162 0.332837 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.085372D-01
MO Center= -2.9D-01, 6.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.745324 7 N s 175 -0.674829 8 H s
155 0.624077 7 N s 276 0.471189 13 H s
14 -0.452360 1 O s 105 0.360371 5 C s
250 0.308627 11 N s 266 -0.307419 12 H s
176 -0.302844 8 H s 192 -0.278647 9 C s
Vector 41 Occ=0.000000D+00 E=-2.883775D-01
MO Center= 3.8D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.767191 12 H s 196 -0.561731 9 C s
267 0.536637 12 H s 250 -0.517971 11 N s
132 -0.454440 6 N s 159 0.421944 7 N s
175 -0.395253 8 H s 41 0.358444 2 N s
101 0.334900 5 C s 176 -0.289379 8 H s
Vector 42 Occ=0.000000D+00 E=-2.802810D-01
MO Center= -9.3D-03, -2.5D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.417232 5 C s 132 -1.064349 6 N s
41 0.965127 2 N s 159 0.891674 7 N s
107 0.568148 5 C py 108 -0.549000 5 C pz
192 -0.466028 9 C s 37 0.458424 2 N s
175 -0.427698 8 H s 196 -0.377846 9 C s
Vector 43 Occ=0.000000D+00 E=-2.596497D-01
MO Center= -6.2D-01, -9.9D-01, 1.6D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.371150 6 N s 84 0.876852 4 H s
159 -0.817233 7 N s 276 -0.627135 13 H s
196 -0.594347 9 C s 14 0.520953 1 O s
85 0.508208 4 H s 162 -0.422022 7 N pz
106 0.390460 5 C px 160 0.371978 7 N px
Vector 44 Occ=0.000000D+00 E=-2.504027D-01
MO Center= -1.5D-02, 3.6D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.377005 6 N s 159 -1.511310 7 N s
162 -1.011396 7 N pz 41 0.763893 2 N s
160 0.686972 7 N px 223 -0.614647 10 O s
192 -0.578544 9 C s 135 -0.569555 6 N pz
253 -0.550119 11 N pz 128 0.494905 6 N s
Vector 45 Occ=0.000000D+00 E=-2.383878D-01
MO Center= -9.9D-02, -5.7D-02, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.866972 5 C px 276 0.820227 13 H s
132 0.640459 6 N s 68 0.445968 3 O s
84 -0.399620 4 H s 41 -0.390972 2 N s
16 0.359061 1 O py 197 0.336796 9 C px
196 -0.327922 9 C s 42 -0.306913 2 N px
Vector 46 Occ=0.000000D+00 E=-2.303093D-01
MO Center= -7.8D-02, 6.8D-01, -4.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.803304 5 C s 196 -1.679873 9 C s
159 -1.110941 7 N s 192 -0.957368 9 C s
107 0.816908 5 C py 14 -0.775589 1 O s
132 0.691257 6 N s 135 -0.661717 6 N pz
101 0.518877 5 C s 41 0.498279 2 N s
Vector 47 Occ=0.000000D+00 E=-2.053384D-01
MO Center= -1.2D-01, -6.9D-02, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.016372 9 C s 132 2.809909 6 N s
159 -2.046293 7 N s 101 1.611364 5 C s
41 1.192620 2 N s 162 -1.073265 7 N pz
250 1.047752 11 N s 199 -0.938094 9 C pz
44 0.929159 2 N pz 105 0.874069 5 C s
Vector 48 Occ=0.000000D+00 E=-2.003594D-01
MO Center= -6.3D-02, 2.8D-01, -3.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.488791 2 N s 132 -1.559424 6 N s
108 -1.185020 5 C pz 14 -1.008237 1 O s
101 0.887322 5 C s 107 0.887641 5 C py
68 -0.763017 3 O s 267 -0.765479 12 H s
192 0.758692 9 C s 160 -0.680689 7 N px
Vector 49 Occ=0.000000D+00 E=-1.906941D-01
MO Center= -4.4D-01, -1.3D-02, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.579420 6 N s 159 -2.525649 7 N s
196 1.684716 9 C s 107 -1.253648 5 C py
106 -0.928904 5 C px 41 -0.799450 2 N s
160 0.747826 7 N px 199 0.740432 9 C pz
133 0.717592 6 N px 108 0.686186 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.880616D-01
MO Center= 4.0D-01, 4.8D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.360322 6 N s 159 -4.293621 7 N s
105 2.259518 5 C s 107 -1.887494 5 C py
196 -1.379869 9 C s 162 -1.293990 7 N pz
106 1.068797 5 C px 41 -0.993279 2 N s
135 -0.927599 6 N pz 161 0.907879 7 N py
Vector 51 Occ=0.000000D+00 E=-1.826211D-01
MO Center= -1.1D-01, 9.1D-05, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.802368 7 N s 196 -2.801596 9 C s
132 -2.325582 6 N s 106 1.268233 5 C px
107 1.274416 5 C py 108 -1.020931 5 C pz
199 -1.022386 9 C pz 252 -0.855585 11 N py
105 0.833930 5 C s 41 0.828260 2 N s
Vector 52 Occ=0.000000D+00 E=-1.657670D-01
MO Center= 5.5D-01, 3.9D-02, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.520894 2 N s 108 -2.522207 5 C pz
196 -1.939803 9 C s 68 -1.726872 3 O s
198 1.411925 9 C py 250 -1.407132 11 N s
252 -1.317837 11 N py 132 1.051645 6 N s
44 1.014131 2 N pz 107 0.760946 5 C py
Vector 53 Occ=0.000000D+00 E=-1.595331D-01
MO Center= 1.3D-01, 7.5D-02, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.936383 9 C s 108 2.758216 5 C pz
41 -2.089918 2 N s 252 -1.552727 11 N py
161 -1.336879 7 N py 68 1.254089 3 O s
106 -1.188494 5 C px 105 -1.045123 5 C s
84 -0.907842 4 H s 192 0.794751 9 C s
Vector 54 Occ=0.000000D+00 E=-1.498285D-01
MO Center= -1.6D-01, -5.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.891091 6 N py 196 -1.702746 9 C s
132 -1.630309 6 N s 43 1.527787 2 N py
250 1.482129 11 N s 14 1.472396 1 O s
267 1.385574 12 H s 44 -1.340192 2 N pz
41 -1.289146 2 N s 161 -1.243931 7 N py
Vector 55 Occ=0.000000D+00 E=-1.471402D-01
MO Center= -3.2D-01, -7.1D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.064110 7 N s 132 -3.151920 6 N s
41 2.101196 2 N s 14 -1.308559 1 O s
276 1.189514 13 H s 42 1.077112 2 N px
161 -1.062643 7 N py 44 -1.012073 2 N pz
250 -0.916064 11 N s 105 -0.891256 5 C s
Vector 56 Occ=0.000000D+00 E=-1.404648D-01
MO Center= 3.7D-01, 5.1D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.506763 5 C s 159 3.174818 7 N s
132 -2.585931 6 N s 196 -2.051109 9 C s
107 -1.831150 5 C py 199 -1.503977 9 C pz
161 -1.459836 7 N py 14 -1.365638 1 O s
176 1.258407 8 H s 198 1.180519 9 C py
Vector 57 Occ=0.000000D+00 E=-1.303816D-01
MO Center= -5.5D-01, 1.1D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.895641 2 N s 159 -2.450301 7 N s
68 -2.287591 3 O s 105 2.297636 5 C s
132 2.274953 6 N s 43 1.524653 2 N py
196 -1.512438 9 C s 135 -1.494889 6 N pz
160 1.367921 7 N px 199 -1.146545 9 C pz
Vector 58 Occ=0.000000D+00 E=-1.215315D-01
MO Center= -4.5D-01, -5.7D-02, 1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.496977 3 O s 250 -2.113552 11 N s
44 -1.965722 2 N pz 85 1.678503 4 H s
108 -1.535717 5 C pz 41 -1.484068 2 N s
84 -1.305020 4 H s 106 1.207131 5 C px
105 1.142420 5 C s 253 -1.106527 11 N pz
Vector 59 Occ=0.000000D+00 E=-1.157029D-01
MO Center= 5.7D-01, -5.9D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.977505 12 H s 107 2.559750 5 C py
196 -2.491156 9 C s 176 -2.145708 8 H s
250 2.011492 11 N s 198 1.955824 9 C py
161 1.903896 7 N py 252 1.503231 11 N py
134 -1.378125 6 N py 43 -1.316875 2 N py
Vector 60 Occ=0.000000D+00 E=-1.106601D-01
MO Center= -1.7D-01, -2.9D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.401885 5 C s 196 -8.167800 9 C s
250 -3.473594 11 N s 199 -3.284409 9 C pz
108 -3.178724 5 C pz 197 2.549691 9 C px
107 2.494392 5 C py 106 1.796694 5 C px
41 -1.554267 2 N s 43 -1.020796 2 N py
Vector 61 Occ=0.000000D+00 E=-1.062628D-01
MO Center= 1.5D-01, 4.4D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.331485 5 C s 196 -6.186560 9 C s
108 -4.554705 5 C pz 132 -3.072248 6 N s
159 2.820405 7 N s 250 2.637424 11 N s
135 2.599967 6 N pz 106 2.417044 5 C px
199 -2.399250 9 C pz 197 2.207130 9 C px
Vector 62 Occ=0.000000D+00 E=-9.610959D-02
MO Center= 1.5D-02, -1.3D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.656760 9 C s 159 -6.595450 7 N s
108 5.825223 5 C pz 132 5.469103 6 N s
105 -5.040049 5 C s 41 -4.706576 2 N s
199 4.171043 9 C pz 106 -3.117629 5 C px
107 -2.487630 5 C py 162 -2.120361 7 N pz
Vector 63 Occ=0.000000D+00 E=-8.824270D-02
MO Center= 6.8D-02, 1.4D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.389050 9 C s 176 -3.104802 8 H s
43 -2.443078 2 N py 132 -2.438687 6 N s
161 1.867124 7 N py 159 1.810745 7 N s
133 -1.612816 6 N px 198 1.583622 9 C py
108 1.532908 5 C pz 199 1.365415 9 C pz
Vector 64 Occ=0.000000D+00 E=-8.788741D-02
MO Center= -5.1D-01, -4.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.860990 9 C s 41 -5.594584 2 N s
107 -5.201108 5 C py 108 3.308753 5 C pz
105 -3.245688 5 C s 252 2.773749 11 N py
132 -2.679513 6 N s 44 -2.552787 2 N pz
197 -2.506906 9 C px 162 2.292472 7 N pz
Vector 65 Occ=0.000000D+00 E=-7.789432D-02
MO Center= -6.9D-01, -8.4D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.240963 7 N s 132 -4.525986 6 N s
105 -3.248798 5 C s 43 2.722374 2 N py
108 2.699724 5 C pz 107 -2.382829 5 C py
160 -2.241225 7 N px 250 1.967928 11 N s
251 -1.970771 11 N px 106 1.906609 5 C px
Vector 66 Occ=0.000000D+00 E=-6.951540D-02
MO Center= -2.6D-01, -1.9D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.610623 9 C s 250 -5.470287 11 N s
159 -5.408397 7 N s 105 4.930781 5 C s
44 3.702228 2 N pz 132 -3.252368 6 N s
68 -2.582360 3 O s 43 2.177813 2 N py
108 -2.181245 5 C pz 175 1.758275 8 H s
Vector 67 Occ=0.000000D+00 E=-6.151064D-02
MO Center= 7.7D-01, -3.7D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.036020 9 C s 41 -7.441715 2 N s
250 -4.807184 11 N s 252 -3.369540 11 N py
267 -3.283455 12 H s 68 3.228299 3 O s
14 3.119029 1 O s 108 2.920602 5 C pz
132 -2.896029 6 N s 44 -2.868810 2 N pz
Vector 68 Occ=0.000000D+00 E=-5.641541D-02
MO Center= 2.8D-01, -1.9D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.112910 5 C s 159 -5.847808 7 N s
196 -5.852575 9 C s 41 -4.746764 2 N s
106 3.594562 5 C px 107 3.576405 5 C py
132 2.569196 6 N s 160 2.136408 7 N px
135 -2.073736 6 N pz 44 -1.953000 2 N pz
Vector 69 Occ=0.000000D+00 E=-4.764658D-02
MO Center= 3.2D-01, -7.6D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.956444 7 N s 196 -3.827839 9 C s
105 3.640366 5 C s 267 -2.827565 12 H s
41 -2.348247 2 N s 250 2.320051 11 N s
175 -2.108357 8 H s 198 -1.857118 9 C py
161 1.695000 7 N py 44 1.675662 2 N pz
Vector 70 Occ=0.000000D+00 E=-3.867362D-02
MO Center= 3.1D-01, -2.3D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.054128 5 C s 196 -14.923775 9 C s
108 -6.350454 5 C pz 159 -6.225533 7 N s
253 -4.300075 11 N pz 106 3.822494 5 C px
198 3.747610 9 C py 132 3.491939 6 N s
251 3.031612 11 N px 199 -2.738308 9 C pz
Vector 71 Occ=0.000000D+00 E=-2.580898D-02
MO Center= -3.6D-01, -7.1D-02, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.392598 5 C s 159 11.302189 7 N s
132 -10.043281 6 N s 196 -9.224406 9 C s
43 -3.786115 2 N py 253 -3.229039 11 N pz
135 3.121838 6 N pz 134 -3.084612 6 N py
162 2.943148 7 N pz 198 2.880972 9 C py
Vector 72 Occ=0.000000D+00 E=-2.090615D-02
MO Center= -6.1D-01, -4.1D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.752300 6 N s 159 -7.448816 7 N s
42 -3.492943 2 N px 41 -3.417152 2 N s
250 3.363131 11 N s 196 -3.340559 9 C s
252 3.117735 11 N py 43 -2.477280 2 N py
135 -2.181872 6 N pz 160 2.128347 7 N px
Vector 73 Occ=0.000000D+00 E=-1.855746D-02
MO Center= 2.0D-01, -4.6D-03, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.914198 2 N s 250 10.406001 11 N s
105 -10.238977 5 C s 196 5.488601 9 C s
252 -5.078694 11 N py 132 -4.679084 6 N s
107 4.640050 5 C py 198 4.205384 9 C py
266 -4.024674 12 H s 159 -3.206908 7 N s
Vector 74 Occ=0.000000D+00 E=-1.045763D-02
MO Center= -1.3D+00, 8.1D-02, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.776986 2 N s 108 -12.944933 5 C pz
196 -9.722042 9 C s 106 9.067963 5 C px
250 -8.319920 11 N s 159 7.827228 7 N s
132 -6.666650 6 N s 135 5.360954 6 N pz
105 4.728112 5 C s 133 -3.356141 6 N px
Vector 75 Occ=0.000000D+00 E=-4.218052D-03
MO Center= -4.6D-01, 1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.566326 2 N s 159 -14.830043 7 N s
132 10.341389 6 N s 250 -6.448278 11 N s
107 5.829393 5 C py 162 -5.202903 7 N pz
108 -5.159597 5 C pz 14 -4.807335 1 O s
161 3.987328 7 N py 135 -3.718673 6 N pz
Vector 76 Occ=0.000000D+00 E= 5.462101D-03
MO Center= -1.3D-01, 8.7D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.117835 7 N s 105 8.479540 5 C s
250 -6.491053 11 N s 196 -5.931337 9 C s
14 5.602274 1 O s 106 5.495301 5 C px
107 -5.376267 5 C py 43 5.256049 2 N py
108 -4.917108 5 C pz 41 -4.550588 2 N s
Vector 77 Occ=0.000000D+00 E= 1.260240D-02
MO Center= 1.2D-02, -3.4D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.934555 9 C s 107 -7.327934 5 C py
108 5.940500 5 C pz 276 -4.505670 13 H s
42 4.028733 2 N px 105 -3.887963 5 C s
162 3.457888 7 N pz 250 -3.409000 11 N s
16 -3.233026 1 O py 197 -3.088882 9 C px
Vector 78 Occ=0.000000D+00 E= 2.590473D-02
MO Center= 2.7D-01, 6.9D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.039449 6 N s 159 -18.241476 7 N s
196 15.182559 9 C s 41 -12.183662 2 N s
105 -11.823673 5 C s 108 5.943523 5 C pz
107 -4.376320 5 C py 133 4.328743 6 N px
161 4.242069 7 N py 106 -3.927427 5 C px
Vector 79 Occ=0.000000D+00 E= 3.394563D-02
MO Center= 5.2D-01, 5.2D-01, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.995055 2 N s 196 -4.757240 9 C s
108 -4.469806 5 C pz 250 -4.253982 11 N s
105 3.962728 5 C s 159 -3.441382 7 N s
197 3.294703 9 C px 68 -2.968683 3 O s
44 2.918751 2 N pz 42 2.883812 2 N px
Vector 80 Occ=0.000000D+00 E= 3.859608D-02
MO Center= 3.7D-01, 8.9D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.851972 6 N s 159 -15.148578 7 N s
135 -5.400554 6 N pz 107 -4.374441 5 C py
162 -4.327765 7 N pz 108 4.119266 5 C pz
41 -4.075046 2 N s 160 4.020435 7 N px
134 3.239927 6 N py 250 -3.126993 11 N s
Vector 81 Occ=0.000000D+00 E= 5.186327D-02
MO Center= 1.8D-01, 8.9D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.940099 6 N s 159 -12.994542 7 N s
161 8.404412 7 N py 41 -6.266501 2 N s
250 6.109421 11 N s 162 -5.482095 7 N pz
175 -4.182983 8 H s 14 4.106300 1 O s
135 -2.996409 6 N pz 176 -2.590853 8 H s
Vector 82 Occ=0.000000D+00 E= 6.210863D-02
MO Center= 3.7D-01, 6.9D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.859094 2 N s 159 8.816020 7 N s
196 -8.621786 9 C s 108 -8.215271 5 C pz
252 -7.478341 11 N py 161 -6.115122 7 N py
105 5.288671 5 C s 14 -4.966173 1 O s
266 -4.784562 12 H s 250 -3.958584 11 N s
Vector 83 Occ=0.000000D+00 E= 7.945227D-02
MO Center= 1.1D+00, 8.2D-01, -2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 25.140553 5 C s 196 -24.067784 9 C s
132 -19.509600 6 N s 159 17.339485 7 N s
199 -9.592112 9 C pz 108 -8.189009 5 C pz
41 -7.033055 2 N s 106 6.261270 5 C px
252 5.888781 11 N py 198 5.705164 9 C py
Vector 84 Occ=0.000000D+00 E= 8.578536D-02
MO Center= 1.1D+00, 9.3D-02, -1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.626689 7 N s 132 -29.290717 6 N s
105 13.402414 5 C s 196 -13.041324 9 C s
135 7.200438 6 N pz 14 -7.081604 1 O s
162 7.040404 7 N pz 107 6.701471 5 C py
199 -6.293868 9 C pz 108 -6.096102 5 C pz
Vector 85 Occ=0.000000D+00 E= 8.825452D-02
MO Center= 1.7D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -21.938949 9 C s 105 21.112231 5 C s
14 10.717567 1 O s 108 -10.385536 5 C pz
250 -8.836565 11 N s 106 7.582523 5 C px
159 7.249800 7 N s 132 -6.764957 6 N s
252 -6.589490 11 N py 161 -5.913998 7 N py
Vector 86 Occ=0.000000D+00 E= 9.864105D-02
MO Center= -1.8D-01, -4.6D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.914572 6 N s 159 -20.023750 7 N s
68 13.456509 3 O s 41 -11.274731 2 N s
196 10.292864 9 C s 105 -8.708206 5 C s
135 -7.397966 6 N pz 108 6.558884 5 C pz
162 -5.998237 7 N pz 44 -5.680405 2 N pz
Vector 87 Occ=0.000000D+00 E= 1.120213D-01
MO Center= -9.2D-01, 2.1D-01, 8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.793514 7 N s 132 -30.252329 6 N s
41 -17.149384 2 N s 135 15.640379 6 N pz
68 14.241016 3 O s 134 -11.587842 6 N py
162 9.803011 7 N pz 160 -8.778835 7 N px
84 -8.191722 4 H s 133 -7.514472 6 N px
Vector 88 Occ=0.000000D+00 E= 1.305907D-01
MO Center= 6.5D-02, -6.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.570102 7 N s 132 15.473451 6 N s
41 -11.560485 2 N s 14 10.684864 1 O s
68 9.375538 3 O s 223 -5.503684 10 O s
196 5.208090 9 C s 105 -4.639364 5 C s
252 4.586523 11 N py 44 -4.432930 2 N pz
Vector 89 Occ=0.000000D+00 E= 1.374265D-01
MO Center= 4.9D-01, 7.7D-01, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.422536 7 N s 132 -19.529703 6 N s
196 -9.067281 9 C s 135 6.607905 6 N pz
105 5.890360 5 C s 175 -5.859419 8 H s
134 -5.689593 6 N py 223 5.544740 10 O s
160 -4.996937 7 N px 161 5.000372 7 N py
Vector 90 Occ=0.000000D+00 E= 1.512588D-01
MO Center= -1.0D-01, -1.0D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.907535 7 N s 132 -19.921144 6 N s
135 8.404206 6 N pz 41 6.908987 2 N s
253 -6.663851 11 N pz 68 -6.472192 3 O s
107 -5.508710 5 C py 14 5.059707 1 O s
276 -5.025948 13 H s 223 -4.881707 10 O s
Vector 91 Occ=0.000000D+00 E= 1.928087D-01
MO Center= -7.7D-01, -1.1D+00, 2.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.881938 7 N s 132 -8.009962 6 N s
84 -6.296015 4 H s 14 5.150354 1 O s
41 -5.161206 2 N s 250 3.792967 11 N s
276 -3.656928 13 H s 135 2.945573 6 N pz
68 2.921336 3 O s 71 2.931408 3 O pz
Vector 92 Occ=0.000000D+00 E= 2.023305D-01
MO Center= -6.1D-01, -2.0D+00, 1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 4.932085 13 H s 68 4.781298 3 O s
84 -3.522016 4 H s 196 -3.351429 9 C s
250 -2.822468 11 N s 108 -2.405388 5 C pz
44 -2.238088 2 N pz 41 -2.171029 2 N s
252 2.104947 11 N py 16 1.852245 1 O py
Vector 93 Occ=0.000000D+00 E= 2.421246D-01
MO Center= -4.8D-02, -6.3D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.950244 11 N s 132 10.471929 6 N s
159 -9.993417 7 N s 266 -5.895780 12 H s
41 -5.361285 2 N s 135 -5.286686 6 N pz
14 4.825282 1 O s 105 -4.353418 5 C s
162 -3.535440 7 N pz 43 3.463401 2 N py
Vector 94 Occ=0.000000D+00 E= 2.531316D-01
MO Center= -1.0D-01, 1.7D-02, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.005453 2 N s 159 -7.116609 7 N s
68 -5.131632 3 O s 132 4.918736 6 N s
103 3.605072 5 C py 135 -3.469532 6 N pz
134 3.350302 6 N py 162 -3.131822 7 N pz
161 2.495162 7 N py 175 -2.501408 8 H s
Vector 95 Occ=0.000000D+00 E= 2.660583D-01
MO Center= 6.4D-02, 1.5D-01, -6.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.405646 9 C s 41 -5.749580 2 N s
108 4.542592 5 C pz 159 4.476150 7 N s
105 -3.169794 5 C s 68 2.863796 3 O s
175 -2.806954 8 H s 44 -2.443056 2 N pz
101 2.448706 5 C s 132 -2.408289 6 N s
Vector 96 Occ=0.000000D+00 E= 2.698063D-01
MO Center= 5.1D-02, -7.2D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.823909 2 N s 68 -12.308932 3 O s
44 6.398605 2 N pz 43 4.566005 2 N py
196 -3.860635 9 C s 108 -3.518826 5 C pz
159 3.347618 7 N s 132 -3.269512 6 N s
105 2.621987 5 C s 134 2.627490 6 N py
Vector 97 Occ=0.000000D+00 E= 2.716778D-01
MO Center= -1.7D-01, 8.3D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.470607 6 N s 41 -7.823575 2 N s
175 -6.215058 8 H s 252 6.128706 11 N py
107 -5.599824 5 C py 108 5.068372 5 C pz
223 -3.995671 10 O s 161 3.878083 7 N py
266 3.306846 12 H s 105 -3.281477 5 C s
Vector 98 Occ=0.000000D+00 E= 2.865659D-01
MO Center= 1.1D-01, 3.5D-01, -5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.649297 5 C s 250 -9.614583 11 N s
161 7.735659 7 N py 175 -6.398175 8 H s
266 4.989173 12 H s 108 -4.888870 5 C pz
196 -4.248004 9 C s 106 3.883161 5 C px
246 -3.350678 11 N s 223 3.283100 10 O s
Vector 99 Occ=0.000000D+00 E= 2.975561D-01
MO Center= 3.1D-01, -6.9D-02, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.704326 6 N s 159 -7.998225 7 N s
196 4.061907 9 C s 105 -3.726480 5 C s
108 3.710451 5 C pz 135 -2.751392 6 N pz
106 -2.486603 5 C px 253 -2.260022 11 N pz
42 2.143802 2 N px 133 1.970512 6 N px
Vector 100 Occ=0.000000D+00 E= 3.151864D-01
MO Center= 6.3D-01, 1.5D-01, -8.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.605960 7 N s 41 12.744329 2 N s
132 6.440618 6 N s 68 -6.219722 3 O s
251 5.175616 11 N px 253 -5.072304 11 N pz
266 -5.078302 12 H s 198 4.282187 9 C py
42 3.963312 2 N px 192 3.864841 9 C s
Vector 101 Occ=0.000000D+00 E= 3.242107D-01
MO Center= -4.5D-01, -5.9D-01, 9.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.476847 2 N s 159 8.030663 7 N s
101 -7.457272 5 C s 250 -4.664643 11 N s
108 -4.386252 5 C pz 104 -3.995854 5 C pz
84 -3.401513 4 H s 14 -3.327902 1 O s
37 3.327490 2 N s 42 3.262522 2 N px
Vector 102 Occ=0.000000D+00 E= 3.337866D-01
MO Center= -1.7D-01, 1.7D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.361951 7 N s 101 5.413357 5 C s
41 4.319488 2 N s 68 -4.131931 3 O s
132 -4.071350 6 N s 250 -3.659152 11 N s
134 -3.145210 6 N py 162 3.056458 7 N pz
104 -2.890275 5 C pz 102 2.832829 5 C px
Vector 103 Occ=0.000000D+00 E= 3.379810D-01
MO Center= 1.7D-01, 9.1D-01, -7.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.423733 7 N s 132 -4.991650 6 N s
41 -3.289347 2 N s 160 -3.048686 7 N px
135 2.987074 6 N pz 42 -2.323472 2 N px
134 -1.996392 6 N py 101 1.858410 5 C s
43 1.795780 2 N py 106 1.801947 5 C px
Vector 104 Occ=0.000000D+00 E= 3.514894D-01
MO Center= -6.4D-02, 3.4D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.049604 11 N s 198 3.831769 9 C py
162 3.553020 7 N pz 101 -3.293601 5 C s
194 3.305197 9 C py 160 -2.992596 7 N px
14 2.893009 1 O s 253 -2.820757 11 N pz
252 2.599945 11 N py 195 -2.398922 9 C pz
Vector 105 Occ=0.000000D+00 E= 3.705700D-01
MO Center= -2.8D-01, 3.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.324648 2 N s 196 -8.902907 9 C s
108 -5.848085 5 C pz 68 -5.082108 3 O s
101 -4.614808 5 C s 107 4.120189 5 C py
105 3.882438 5 C s 192 3.741102 9 C s
162 -3.481896 7 N pz 106 3.343269 5 C px
Vector 106 Occ=0.000000D+00 E= 3.818337D-01
MO Center= 1.3D-01, 3.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.875125 7 N s 105 11.456055 5 C s
132 -10.538712 6 N s 250 -10.000214 11 N s
196 -7.654537 9 C s 108 -5.641741 5 C pz
101 4.997954 5 C s 106 4.534008 5 C px
194 -4.109907 9 C py 223 3.823192 10 O s
Vector 107 Occ=0.000000D+00 E= 4.072397D-01
MO Center= 1.1D-01, 1.2D-01, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.344902 6 N s 101 -4.549511 5 C s
41 -4.271249 2 N s 128 3.913327 6 N s
159 -3.007727 7 N s 103 -2.724337 5 C py
105 2.567434 5 C s 192 2.239364 9 C s
42 -2.165026 2 N px 108 -2.156875 5 C pz
Vector 108 Occ=0.000000D+00 E= 4.267421D-01
MO Center= -4.2D-01, 1.2D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.531970 2 N s 132 -4.920447 6 N s
159 4.370753 7 N s 196 -2.949712 9 C s
107 2.614833 5 C py 68 -2.254011 3 O s
42 2.156541 2 N px 128 -2.144571 6 N s
71 2.080221 3 O pz 155 1.958621 7 N s
Vector 109 Occ=0.000000D+00 E= 4.314461D-01
MO Center= -2.4D-01, -2.0D-01, 5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.383871 2 N s 250 -7.976212 11 N s
14 -5.161472 1 O s 252 -4.472785 11 N py
161 -4.365620 7 N py 223 4.187454 10 O s
159 -4.092221 7 N s 68 -3.651187 3 O s
175 3.644707 8 H s 246 -3.403109 11 N s
Vector 110 Occ=0.000000D+00 E= 4.339928D-01
MO Center= -2.9D-02, 4.3D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.843987 5 C s 196 -11.381016 9 C s
132 -11.199556 6 N s 159 8.946373 7 N s
108 -5.959592 5 C pz 223 5.438975 10 O s
101 4.862899 5 C s 192 -4.501570 9 C s
14 4.461195 1 O s 135 4.315991 6 N pz
Vector 111 Occ=0.000000D+00 E= 4.435017D-01
MO Center= -2.2D-01, 4.6D-01, 1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.894085 2 N s 105 -9.942882 5 C s
196 8.646599 9 C s 106 -4.883704 5 C px
42 4.457217 2 N px 161 -4.227338 7 N py
14 -4.092173 1 O s 223 -3.980430 10 O s
68 -3.782482 3 O s 175 3.201324 8 H s
Vector 112 Occ=0.000000D+00 E= 4.635140D-01
MO Center= 2.0D-01, 1.8D-01, -5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.702302 9 C s 101 10.422878 5 C s
250 -7.027352 11 N s 252 -6.123290 11 N py
103 5.026468 5 C py 196 4.943262 9 C s
223 -4.855821 10 O s 104 -4.576855 5 C pz
132 -4.171015 6 N s 266 -4.010586 12 H s
Vector 113 Occ=0.000000D+00 E= 4.696645D-01
MO Center= -1.3D-01, 2.2D-02, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.395022 6 N s 159 -9.895801 7 N s
135 -5.935520 6 N pz 41 -5.277244 2 N s
196 4.934025 9 C s 252 -4.553613 11 N py
108 4.359172 5 C pz 101 3.929698 5 C s
161 -3.861220 7 N py 175 3.641524 8 H s
Vector 114 Occ=0.000000D+00 E= 4.848949D-01
MO Center= -1.5D-01, 6.1D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.334945 2 N s 192 -5.480856 9 C s
105 -4.794800 5 C s 101 -4.094845 5 C s
68 -3.717131 3 O s 159 -3.492063 7 N s
223 3.274518 10 O s 43 2.188877 2 N py
14 2.025586 1 O s 37 1.822249 2 N s
Vector 115 Occ=0.000000D+00 E= 5.208638D-01
MO Center= -6.1D-03, 1.0D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.973661 2 N s 196 -7.135119 9 C s
105 5.341210 5 C s 223 -5.025783 10 O s
14 -4.187839 1 O s 159 3.651628 7 N s
195 -3.516496 9 C pz 101 3.451747 5 C s
134 3.383694 6 N py 108 -3.244959 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.275305D-01
MO Center= -6.7D-01, -5.8D-01, 6.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.692769 2 N s 132 -8.072316 6 N s
196 -6.178251 9 C s 107 5.167148 5 C py
103 5.105381 5 C py 108 -4.555252 5 C pz
104 -4.017564 5 C pz 128 -3.304387 6 N s
155 2.831010 7 N s 106 2.751916 5 C px
Vector 117 Occ=0.000000D+00 E= 5.329974D-01
MO Center= -2.7D-01, -1.9D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.329808 2 N s 250 -7.944327 11 N s
159 -7.329555 7 N s 192 6.793014 9 C s
14 -6.671854 1 O s 68 -4.517429 3 O s
157 3.927405 7 N py 196 3.863819 9 C s
195 3.665229 9 C pz 248 -3.633090 11 N py
Vector 118 Occ=0.000000D+00 E= 5.382316D-01
MO Center= 1.1D-01, 6.1D-02, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.521220 7 N s 132 19.950322 6 N s
105 -12.552629 5 C s 196 12.440805 9 C s
192 6.127626 9 C s 41 4.805288 2 N s
194 4.580660 9 C py 223 -4.486435 10 O s
162 -3.844455 7 N pz 135 -3.811889 6 N pz
Vector 119 Occ=0.000000D+00 E= 5.576222D-01
MO Center= 2.3D-01, 2.9D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.934214 2 N s 132 -3.899975 6 N s
68 -1.835800 3 O s 159 1.785466 7 N s
101 -1.763916 5 C s 103 1.579705 5 C py
104 -1.539982 5 C pz 135 1.481305 6 N pz
161 1.455553 7 N py 192 1.450383 9 C s
Vector 120 Occ=0.000000D+00 E= 5.900641D-01
MO Center= 9.6D-02, -7.3D-04, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.596815 6 N s 159 -14.988614 7 N s
101 -5.987407 5 C s 196 5.623617 9 C s
105 -5.194481 5 C s 155 4.593255 7 N s
41 4.126636 2 N s 135 -4.141103 6 N pz
162 -3.840044 7 N pz 250 -3.399400 11 N s
Vector 121 Occ=0.000000D+00 E= 5.946266D-01
MO Center= -2.5D-01, -6.6D-01, 9.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.649987 5 C s 223 3.619099 10 O s
104 3.594539 5 C pz 132 -3.290346 6 N s
41 -3.069261 2 N s 196 -2.890199 9 C s
102 -2.819986 5 C px 39 -2.676899 2 N py
246 2.532988 11 N s 266 2.292112 12 H s
Vector 122 Occ=0.000000D+00 E= 6.032092D-01
MO Center= -2.4D-01, -5.4D-01, 7.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.671109 7 N s 132 -9.601136 6 N s
135 3.477413 6 N pz 134 -2.671256 6 N py
68 2.564472 3 O s 162 2.457715 7 N pz
107 2.269835 5 C py 160 -2.167427 7 N px
41 -2.132944 2 N s 103 2.089073 5 C py
Vector 123 Occ=0.000000D+00 E= 6.208876D-01
MO Center= -5.2D-01, -4.3D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.244809 2 N s 105 -6.142677 5 C s
132 4.383687 6 N s 246 -3.655349 11 N s
14 -3.335925 1 O s 40 3.149887 2 N pz
196 2.950779 9 C s 103 -2.796547 5 C py
252 -2.762557 11 N py 250 -2.652432 11 N s
Vector 124 Occ=0.000000D+00 E= 6.584204D-01
MO Center= 3.0D-01, 4.9D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.616355 6 N s 250 -6.491988 11 N s
155 -6.370898 7 N s 252 -5.265302 11 N py
195 3.984659 9 C pz 41 3.765441 2 N s
161 -3.603534 7 N py 193 -3.563465 9 C px
266 -3.540484 12 H s 159 -3.399818 7 N s
Vector 125 Occ=0.000000D+00 E= 6.651389D-01
MO Center= 8.5D-02, 5.3D-01, -5.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.943886 6 N s 159 -13.410461 7 N s
41 -9.821900 2 N s 196 8.142662 9 C s
192 7.934999 9 C s 105 -5.258132 5 C s
246 -4.480464 11 N s 103 -4.445175 5 C py
128 4.052666 6 N s 108 3.909616 5 C pz
Vector 126 Occ=0.000000D+00 E= 6.841568D-01
MO Center= 2.7D-01, 3.1D-01, -6.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.595399 11 N s 155 3.511817 7 N s
195 -3.430123 9 C pz 252 3.173351 11 N py
192 -3.098312 9 C s 223 -2.248212 10 O s
132 -2.185852 6 N s 39 1.760590 2 N py
246 1.623510 11 N s 14 1.553229 1 O s
Vector 127 Occ=0.000000D+00 E= 6.895262D-01
MO Center= 8.0D-02, 1.7D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.256883 11 N s 101 -6.770005 5 C s
196 -6.386034 9 C s 132 5.940663 6 N s
161 -4.992940 7 N py 159 -4.885418 7 N s
41 4.436817 2 N s 175 4.146771 8 H s
192 -4.062875 9 C s 105 3.250258 5 C s
Vector 128 Occ=0.000000D+00 E= 7.211746D-01
MO Center= -2.4D-01, -4.5D-02, 5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.169969 6 N s 159 -12.834775 7 N s
196 6.575875 9 C s 105 -6.307307 5 C s
103 -4.881758 5 C py 41 -4.835960 2 N s
161 4.338769 7 N py 246 -4.122957 11 N s
155 2.730836 7 N s 102 2.423456 5 C px
Vector 129 Occ=0.000000D+00 E= 7.409459D-01
MO Center= -2.8D-01, 4.5D-02, 7.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.530619 7 N s 132 -11.864558 6 N s
196 -8.079079 9 C s 105 7.297182 5 C s
155 -5.722426 7 N s 250 -4.283048 11 N s
108 -4.139601 5 C pz 161 -3.967963 7 N py
162 3.811060 7 N pz 135 3.708089 6 N pz
Vector 130 Occ=0.000000D+00 E= 7.498326D-01
MO Center= -1.3D-01, -1.7D-01, 6.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.931599 7 N s 132 10.535018 6 N s
135 -4.320931 6 N pz 162 -2.778300 7 N pz
160 2.552344 7 N px 134 2.285687 6 N py
64 2.063339 3 O s 246 -2.071364 11 N s
194 -2.043784 9 C py 253 1.890480 11 N pz
Vector 131 Occ=0.000000D+00 E= 7.621003D-01
MO Center= -3.3D-01, -1.4D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.510694 11 N s 132 2.432391 6 N s
159 -2.163309 7 N s 192 -2.037222 9 C s
107 -2.010080 5 C py 135 -1.903930 6 N pz
101 1.819309 5 C s 134 1.679455 6 N py
68 -1.662635 3 O s 253 -1.662467 11 N pz
Vector 132 Occ=0.000000D+00 E= 7.672726D-01
MO Center= -2.6D-01, -2.6D-01, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.721745 7 N s 41 4.316951 2 N s
196 -3.615872 9 C s 107 3.285072 5 C py
108 -2.655400 5 C pz 250 2.401762 11 N s
68 -2.342701 3 O s 70 2.054194 3 O py
103 1.994194 5 C py 105 1.898531 5 C s
Vector 133 Occ=0.000000D+00 E= 7.925211D-01
MO Center= 8.0D-02, -2.0D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.573769 9 C s 14 -3.662709 1 O s
105 -3.561318 5 C s 159 2.480595 7 N s
192 2.452793 9 C s 108 2.176146 5 C pz
68 -2.145870 3 O s 37 2.083068 2 N s
198 -2.063617 9 C py 106 -1.853826 5 C px
Vector 134 Occ=0.000000D+00 E= 7.943201D-01
MO Center= 6.6D-01, 3.4D-01, -9.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.423013 2 N s 101 -2.385193 5 C s
159 -1.760385 7 N s 220 1.499090 10 O px
39 1.281130 2 N py 223 -1.220490 10 O s
197 1.123509 9 C px 42 1.036565 2 N px
195 -1.039530 9 C pz 104 -1.011687 5 C pz
Vector 135 Occ=0.000000D+00 E= 8.133047D-01
MO Center= 5.0D-01, 2.5D-01, -8.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.233292 9 C s 105 4.139023 5 C s
223 -3.805666 10 O s 37 3.189411 2 N s
246 -2.975028 11 N s 219 -2.953313 10 O s
104 -2.697946 5 C pz 102 2.660524 5 C px
222 -2.625765 10 O pz 101 -2.517095 5 C s
Vector 136 Occ=0.000000D+00 E= 8.193917D-01
MO Center= 8.1D-01, 3.0D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.424274 9 C s 41 5.021007 2 N s
105 4.143436 5 C s 223 -3.933982 10 O s
250 -3.446240 11 N s 246 -3.329578 11 N s
219 -3.013013 10 O s 132 2.883108 6 N s
108 -2.508542 5 C pz 104 -2.477764 5 C pz
Vector 137 Occ=0.000000D+00 E= 8.436762D-01
MO Center= 1.3D-01, 2.5D-01, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.607391 10 O s 192 -2.949038 9 C s
105 -2.650869 5 C s 219 2.400871 10 O s
68 -2.310586 3 O s 195 2.296917 9 C pz
196 2.148553 9 C s 222 2.041313 10 O pz
250 -2.050617 11 N s 199 2.012863 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.575217D-01
MO Center= 9.1D-01, 5.3D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.639919 5 C s 196 -5.494888 9 C s
192 3.198025 9 C s 108 -2.998698 5 C pz
198 2.995635 9 C py 132 -2.863806 6 N s
246 -2.821231 11 N s 103 -2.476804 5 C py
14 -2.278637 1 O s 199 -2.052443 9 C pz
Vector 139 Occ=0.000000D+00 E= 8.780996D-01
MO Center= -1.8D-01, 1.2D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.637337 5 C s 132 3.860137 6 N s
250 -3.342069 11 N s 104 -2.888499 5 C pz
68 -2.731112 3 O s 192 -2.620098 9 C s
159 -2.559668 7 N s 249 -2.234137 11 N pz
247 2.095562 11 N px 41 2.072486 2 N s
Vector 140 Occ=0.000000D+00 E= 8.947057D-01
MO Center= 2.1D-01, -3.2D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.195109 2 N s 14 -6.111187 1 O s
101 -5.679531 5 C s 37 5.504463 2 N s
68 -5.500436 3 O s 246 4.107664 11 N s
250 3.126898 11 N s 249 2.495016 11 N pz
252 -2.464717 11 N py 102 -2.237801 5 C px
Vector 141 Occ=0.000000D+00 E= 9.100880D-01
MO Center= 1.3D-01, 6.6D-01, -5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.220660 6 N s 155 -8.030121 7 N s
132 -7.243498 6 N s 192 7.074923 9 C s
103 -6.790053 5 C py 101 -6.098673 5 C s
196 -5.920374 9 C s 105 5.276932 5 C s
159 5.184950 7 N s 41 5.094287 2 N s
Vector 142 Occ=0.000000D+00 E= 9.222481D-01
MO Center= -2.8D-02, -3.6D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.843525 7 N s 192 -7.186605 9 C s
246 4.985769 11 N s 132 -4.959700 6 N s
14 4.056086 1 O s 41 -3.592464 2 N s
196 -3.410723 9 C s 195 -2.399427 9 C pz
157 -2.346805 7 N py 104 2.284181 5 C pz
Vector 143 Occ=0.000000D+00 E= 9.480787D-01
MO Center= -6.3D-02, -4.4D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.686962 5 C s 246 -3.439045 11 N s
104 -3.358050 5 C pz 194 3.151896 9 C py
128 -2.756872 6 N s 192 2.601024 9 C s
41 -2.580139 2 N s 158 2.580012 7 N pz
102 2.564518 5 C px 159 -2.537459 7 N s
Vector 144 Occ=0.000000D+00 E= 9.766864D-01
MO Center= 2.8D-01, -6.4D-02, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.376723 9 C py 101 6.518411 5 C s
128 -5.644131 6 N s 249 -5.260731 11 N pz
192 -4.843558 9 C s 246 3.966198 11 N s
158 3.852083 7 N pz 132 -3.775621 6 N s
247 3.597677 11 N px 253 -3.098621 11 N pz
Vector 145 Occ=0.000000D+00 E= 1.009238D+00
MO Center= -1.5D-01, -2.6D-01, 5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.863123 2 N s 68 -6.073727 3 O s
192 3.868249 9 C s 159 3.306956 7 N s
132 -3.142417 6 N s 14 -2.961677 1 O s
128 2.406278 6 N s 71 2.346918 3 O pz
40 2.218457 2 N pz 155 -2.187818 7 N s
Vector 146 Occ=0.000000D+00 E= 1.029770D+00
MO Center= -4.1D-01, 1.6D-01, 9.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.563337 6 N s 159 -4.411923 7 N s
192 -4.023044 9 C s 84 3.820052 4 H s
37 3.413476 2 N s 155 -3.350456 7 N s
175 3.347749 8 H s 249 -2.895981 11 N pz
14 -2.729381 1 O s 68 -2.679270 3 O s
Vector 147 Occ=0.000000D+00 E= 1.033300D+00
MO Center= -2.4D-01, -1.3D+00, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.014569 2 N s 276 -3.765924 13 H s
10 2.356388 1 O s 196 2.270416 9 C s
42 2.058943 2 N px 108 1.753001 5 C pz
16 -1.667672 1 O py 68 -1.522931 3 O s
105 -1.521467 5 C s 282 -1.393128 13 H py
Vector 148 Occ=0.000000D+00 E= 1.045237D+00
MO Center= 3.6D-01, 1.3D-01, -7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.166360 7 N s 246 -7.151483 11 N s
250 -6.602446 11 N s 266 5.257470 12 H s
132 -5.020949 6 N s 194 -4.475161 9 C py
14 -4.201712 1 O s 175 -3.563003 8 H s
128 3.173622 6 N s 105 3.154556 5 C s
Vector 149 Occ=0.000000D+00 E= 1.071052D+00
MO Center= -3.2D-01, -8.6D-02, 6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.327073 7 N s 132 -13.712965 6 N s
192 -8.102022 9 C s 101 7.726967 5 C s
68 4.920243 3 O s 135 4.735402 6 N pz
196 -4.419478 9 C s 41 -3.969850 2 N s
162 3.768694 7 N pz 105 3.743152 5 C s
Vector 150 Occ=0.000000D+00 E= 1.079821D+00
MO Center= 6.1D-01, 6.1D-01, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.060059 11 N s 246 4.814044 11 N s
101 -4.141466 5 C s 128 3.961513 6 N s
158 -3.303904 7 N pz 105 -3.044619 5 C s
252 2.728271 11 N py 41 -2.667673 2 N s
249 2.542621 11 N pz 156 2.443555 7 N px
Vector 151 Occ=0.000000D+00 E= 1.125053D+00
MO Center= -1.6D-01, 5.1D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.335561 9 C s 41 2.275833 2 N s
14 -1.581091 1 O s 37 -1.573088 2 N s
159 -1.527848 7 N s 196 -1.496512 9 C s
102 -1.414147 5 C px 108 -1.309722 5 C pz
248 -1.300065 11 N py 249 1.192332 11 N pz
Vector 152 Occ=0.000000D+00 E= 1.165783D+00
MO Center= 3.6D-01, 5.9D-01, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.153585 2 N s 101 -4.348239 5 C s
175 4.258746 8 H s 14 -3.864668 1 O s
132 -3.385165 6 N s 161 -2.995653 7 N py
219 2.785717 10 O s 128 -2.737679 6 N s
266 2.620999 12 H s 157 -2.540422 7 N py
Vector 153 Occ=0.000000D+00 E= 1.191855D+00
MO Center= -2.2D-01, -5.4D-02, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.564129 2 N s 68 -4.952942 3 O s
132 -4.792040 6 N s 159 4.451762 7 N s
196 -4.309388 9 C s 194 -3.890145 9 C py
105 3.719101 5 C s 161 -3.442641 7 N py
248 -3.219511 11 N py 157 -3.075475 7 N py
Vector 154 Occ=0.000000D+00 E= 1.205401D+00
MO Center= -4.1D-01, -1.3D+00, 8.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.581500 1 O s 132 5.038207 6 N s
159 -4.775672 7 N s 68 -4.504672 3 O s
43 3.543711 2 N py 10 -3.491989 1 O s
276 -3.376472 13 H s 101 -3.120428 5 C s
64 2.437124 3 O s 192 2.176690 9 C s
Vector 155 Occ=0.000000D+00 E= 1.233838D+00
MO Center= -9.5D-02, 4.7D-02, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.639576 2 N s 68 -6.267509 3 O s
14 -5.612158 1 O s 132 -3.273249 6 N s
159 2.916983 7 N s 44 2.421518 2 N pz
10 2.261609 1 O s 101 2.128979 5 C s
196 -2.095083 9 C s 42 1.769337 2 N px
Vector 156 Occ=0.000000D+00 E= 1.237662D+00
MO Center= -4.7D-02, -7.8D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.040706 2 N s 192 6.023300 9 C s
14 -5.251032 1 O s 248 -4.844641 11 N py
37 3.988493 2 N s 101 -3.438521 5 C s
266 -3.153627 12 H s 252 -3.021548 11 N py
246 -2.967846 11 N s 194 -2.752902 9 C py
Vector 157 Occ=0.000000D+00 E= 1.259429D+00
MO Center= -3.7D-01, 2.0D-01, 4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.089393 3 O s 132 4.973172 6 N s
159 -4.843457 7 N s 41 -4.773544 2 N s
64 -4.458423 3 O s 105 -3.228733 5 C s
44 -2.797780 2 N pz 157 -2.739666 7 N py
196 2.736302 9 C s 135 -2.451809 6 N pz
Vector 158 Occ=0.000000D+00 E= 1.293755D+00
MO Center= 2.0D-01, 3.4D-01, -4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.863567 9 C s 41 -3.085353 2 N s
157 2.877833 7 N py 155 -2.826700 7 N s
101 2.811869 5 C s 196 2.701067 9 C s
219 -2.469343 10 O s 37 -2.332701 2 N s
105 -1.847209 5 C s 175 -1.743900 8 H s
Vector 159 Occ=0.000000D+00 E= 1.324985D+00
MO Center= 7.1D-02, 4.1D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.264317 2 N s 68 -5.958649 3 O s
105 -4.144039 5 C s 14 -4.094744 1 O s
196 3.971063 9 C s 155 3.821503 7 N s
246 -2.478779 11 N s 161 -2.415519 7 N py
175 2.322265 8 H s 102 2.142998 5 C px
Vector 160 Occ=0.000000D+00 E= 1.336418D+00
MO Center= -7.3D-02, 3.4D-02, 2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.846163 5 C s 37 4.523865 2 N s
40 -3.471651 2 N pz 104 -3.370666 5 C pz
41 3.215893 2 N s 64 2.099113 3 O s
103 2.095262 5 C py 105 -1.870364 5 C s
192 1.815264 9 C s 102 1.618370 5 C px
Vector 161 Occ=0.000000D+00 E= 1.349208D+00
MO Center= 1.8D-01, 2.0D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.636866 5 C s 195 4.910151 9 C pz
132 -4.488367 6 N s 219 4.175178 10 O s
105 4.079678 5 C s 248 -4.092000 11 N py
157 3.983893 7 N py 159 3.884963 7 N s
193 -3.867683 9 C px 155 -3.438843 7 N s
Vector 162 Occ=0.000000D+00 E= 1.370628D+00
MO Center= 3.2D-01, 2.8D-01, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.417977 9 C s 219 -6.514311 10 O s
103 4.353676 5 C py 41 4.320826 2 N s
128 -3.992470 6 N s 195 -3.729436 9 C pz
14 -3.371694 1 O s 37 3.286272 2 N s
107 2.598347 5 C py 193 2.586973 9 C px
Vector 163 Occ=0.000000D+00 E= 1.399746D+00
MO Center= -1.8D-01, -1.1D-02, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.869877 2 N s 104 -7.715042 5 C pz
192 7.696612 9 C s 246 -5.009978 11 N s
102 4.979292 5 C px 159 -4.279655 7 N s
219 -4.036126 10 O s 132 3.980248 6 N s
196 3.811969 9 C s 41 3.551580 2 N s
Vector 164 Occ=0.000000D+00 E= 1.409221D+00
MO Center= 9.9D-02, 4.0D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.930876 5 C s 128 -6.038707 6 N s
252 -3.558290 11 N py 250 -3.246436 11 N s
192 3.126706 9 C s 246 -3.130201 11 N s
37 -3.004362 2 N s 266 -2.987668 12 H s
248 -2.782421 11 N py 158 2.702134 7 N pz
Vector 165 Occ=0.000000D+00 E= 1.439220D+00
MO Center= -4.7D-01, -9.6D-01, 1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.511836 2 N s 14 5.165298 1 O s
192 -3.616450 9 C s 68 2.871136 3 O s
39 2.532977 2 N py 246 2.073961 11 N s
64 -1.883193 3 O s 219 1.798727 10 O s
128 1.645470 6 N s 104 -1.634448 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.465128D+00
MO Center= -2.6D-01, -4.2D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.323234 5 C s 128 -6.443056 6 N s
246 -4.997851 11 N s 192 4.094274 9 C s
41 -3.737296 2 N s 155 3.729845 7 N s
37 -3.360459 2 N s 131 2.628765 6 N pz
132 2.483310 6 N s 219 -2.446876 10 O s
Vector 167 Occ=0.000000D+00 E= 1.501593D+00
MO Center= 1.9D-01, -2.2D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.913337 9 C s 128 4.990701 6 N s
195 4.902063 9 C pz 155 -4.185498 7 N s
41 4.088435 2 N s 157 3.742248 7 N py
246 -3.696855 11 N s 101 -3.173071 5 C s
193 -3.082333 9 C px 250 -2.950087 11 N s
Vector 168 Occ=0.000000D+00 E= 1.520843D+00
MO Center= -3.5D-03, 5.8D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -8.202887 6 N s 41 7.796848 2 N s
155 7.027057 7 N s 159 -6.823268 7 N s
246 4.534975 11 N s 265 -4.260581 12 H s
37 3.905549 2 N s 103 3.861623 5 C py
131 3.682664 6 N pz 132 3.617559 6 N s
Vector 169 Occ=0.000000D+00 E= 1.566110D+00
MO Center= -1.1D-01, -3.1D-02, 1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.316781 6 N s 101 -5.941246 5 C s
41 4.359230 2 N s 132 3.929296 6 N s
103 -3.618334 5 C py 155 -3.411615 7 N s
105 -3.106842 5 C s 159 -2.953276 7 N s
130 -2.503716 6 N py 157 2.247313 7 N py
Vector 170 Occ=0.000000D+00 E= 1.598152D+00
MO Center= 2.3D-01, 5.9D-01, -6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -10.639184 9 C s 155 9.786549 7 N s
246 8.465576 11 N s 101 -8.276480 5 C s
252 3.991488 11 N py 195 -3.814906 9 C pz
250 3.434494 11 N s 248 3.085681 11 N py
266 3.015354 12 H s 37 2.646147 2 N s
Vector 171 Occ=0.000000D+00 E= 1.618223D+00
MO Center= 6.4D-02, -1.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.432927 6 N s 159 -9.120702 7 N s
103 -4.575368 5 C py 41 -4.269605 2 N s
194 3.307832 9 C py 130 -3.133120 6 N py
158 2.746356 7 N pz 249 -2.725774 11 N pz
196 2.679473 9 C s 135 -2.655005 6 N pz
Vector 172 Occ=0.000000D+00 E= 1.646192D+00
MO Center= -3.8D-01, -8.2D-01, 8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.228052 5 C s 37 -3.901998 2 N s
132 -3.459449 6 N s 128 -3.159815 6 N s
159 2.435106 7 N s 265 2.201636 12 H s
10 2.072497 1 O s 250 1.827572 11 N s
130 1.766395 6 N py 103 1.650591 5 C py
Vector 173 Occ=0.000000D+00 E= 1.657141D+00
MO Center= -2.3D-01, 3.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.714365 7 N s 132 -10.953218 6 N s
155 -10.228505 7 N s 246 9.228527 11 N s
128 8.138594 6 N s 101 -5.801609 5 C s
131 -3.949257 6 N pz 265 -3.788050 12 H s
135 3.720230 6 N pz 162 3.563039 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.678982D+00
MO Center= -2.6D-01, -4.8D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.073650 11 N s 192 -7.983372 9 C s
128 -5.676249 6 N s 195 -4.638097 9 C pz
103 4.611605 5 C py 155 4.465036 7 N s
132 -4.149619 6 N s 250 3.926297 11 N s
41 3.670429 2 N s 157 -3.425490 7 N py
Vector 175 Occ=0.000000D+00 E= 1.757796D+00
MO Center= 8.0D-02, 8.3D-01, -6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.822472 6 N s 246 4.529231 11 N s
155 -4.369436 7 N s 196 -4.110961 9 C s
101 -3.605425 5 C s 41 3.401739 2 N s
161 -2.863666 7 N py 192 -2.791880 9 C s
130 -2.757333 6 N py 174 2.712621 8 H s
Vector 176 Occ=0.000000D+00 E= 1.763224D+00
MO Center= 8.9D-01, 6.7D-01, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.280873 11 N s 101 -2.477213 5 C s
192 -2.116135 9 C s 195 -1.946868 9 C pz
193 1.555233 9 C px 250 1.510384 11 N s
223 -1.479911 10 O s 248 1.268346 11 N py
41 1.243310 2 N s 174 1.241621 8 H s
Vector 177 Occ=0.000000D+00 E= 1.801224D+00
MO Center= -2.1D-01, 1.7D-02, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.284738 7 N s 128 -5.586122 6 N s
103 4.469955 5 C py 174 -4.068951 8 H s
104 -2.725608 5 C pz 37 2.707129 2 N s
41 2.271944 2 N s 40 -2.219684 2 N pz
132 -2.140470 6 N s 107 2.053450 5 C py
Vector 178 Occ=0.000000D+00 E= 1.867229D+00
MO Center= -6.6D-02, -2.0D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.011561 5 C s 250 -4.575377 11 N s
248 -2.735119 11 N py 265 -2.714123 12 H s
64 -2.623273 3 O s 195 2.434438 9 C pz
219 2.393154 10 O s 105 2.339623 5 C s
246 -1.882303 11 N s 128 -1.687249 6 N s
Vector 179 Occ=0.000000D+00 E= 1.882050D+00
MO Center= -4.9D-01, -7.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.831602 5 C s 64 4.174846 3 O s
101 3.786949 5 C s 10 -3.618743 1 O s
37 -3.519766 2 N s 196 -3.536037 9 C s
41 -3.438165 2 N s 83 -2.737322 4 H s
159 2.653310 7 N s 275 2.394256 13 H s
Vector 180 Occ=0.000000D+00 E= 1.912618D+00
MO Center= 8.9D-03, -7.3D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.083683 11 N s 265 -4.740162 12 H s
128 -4.139372 6 N s 275 -4.054290 13 H s
41 3.575105 2 N s 250 -2.992448 11 N s
12 -2.965722 1 O py 158 2.410931 7 N pz
272 -1.872306 12 H py 108 -1.820054 5 C pz
Vector 181 Occ=0.000000D+00 E= 1.941950D+00
MO Center= -8.0D-01, -2.2D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.694603 4 H s 67 -3.881308 3 O pz
37 -3.418536 2 N s 41 2.457784 2 N s
155 -2.460734 7 N s 64 -2.406969 3 O s
174 2.293880 8 H s 91 -1.867927 4 H pz
249 -1.551228 11 N pz 159 1.522025 7 N s
Vector 182 Occ=0.000000D+00 E= 1.964912D+00
MO Center= -3.1D-01, -1.2D+00, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.975776 1 O s 275 -5.546715 13 H s
37 -4.541075 2 N s 128 3.302483 6 N s
64 3.039831 3 O s 11 -2.714758 1 O px
265 2.045634 12 H s 282 -1.977808 13 H py
196 -1.827300 9 C s 250 1.773161 11 N s
Vector 183 Occ=0.000000D+00 E= 2.044256D+00
MO Center= -7.1D-01, -7.5D-01, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.356058 2 N s 64 -8.260853 3 O s
101 -5.233806 5 C s 83 4.142962 4 H s
105 -3.990844 5 C s 132 3.620289 6 N s
159 -3.614817 7 N s 196 3.362687 9 C s
66 3.135377 3 O py 10 -2.771367 1 O s
Vector 184 Occ=0.000000D+00 E= 2.099051D+00
MO Center= -4.4D-01, -3.5D-01, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.986814 6 N s 159 -4.596499 7 N s
41 -4.242865 2 N s 196 4.096187 9 C s
155 3.998295 7 N s 128 -3.692161 6 N s
105 -3.315624 5 C s 195 -3.197202 9 C pz
10 2.899487 1 O s 68 2.905767 3 O s
Vector 185 Occ=0.000000D+00 E= 2.203126D+00
MO Center= 1.1D+00, 7.2D-01, -2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.290164 9 C d -1 221 2.062659 10 O py
205 -1.629758 9 C d -2 128 -1.613437 6 N s
174 1.320275 8 H s 233 1.136802 10 O d -1
246 1.112642 11 N s 265 -0.992825 12 H s
101 0.978824 5 C s 151 -0.970308 7 N s
Vector 186 Occ=0.000000D+00 E= 2.257032D+00
MO Center= 1.4D+00, 7.2D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.907809 9 C s 219 -9.387362 10 O s
195 -4.368407 9 C pz 223 -4.351417 10 O s
222 -4.254751 10 O pz 159 -3.667051 7 N s
128 -3.383352 6 N s 104 -3.341311 5 C pz
193 3.244741 9 C px 220 3.187410 10 O px
Vector 187 Occ=0.000000D+00 E= 2.370318D+00
MO Center= -2.6D-01, -1.3D+00, 6.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.856130 7 N s 14 -2.237410 1 O s
132 -1.747996 6 N s 155 -1.617828 7 N s
128 1.572797 6 N s 192 1.417674 9 C s
195 1.409214 9 C pz 43 -1.384749 2 N py
246 -1.341638 11 N s 275 1.307975 13 H s
Vector 188 Occ=0.000000D+00 E= 2.380987D+00
MO Center= -8.9D-01, -5.8D-01, 2.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.592590 2 N s 68 -2.360856 3 O s
14 -1.944890 1 O s 37 1.757372 2 N s
101 -1.721455 5 C s 108 -1.654730 5 C pz
83 1.564236 4 H s 250 -1.565989 11 N s
82 -1.420211 4 H s 84 -1.384275 4 H s
Vector 189 Occ=0.000000D+00 E= 2.413545D+00
MO Center= 2.9D-01, -3.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.692777 1 O s 192 -1.457775 9 C s
159 -1.161827 7 N s 189 -1.144389 9 C px
250 1.138338 11 N s 275 -1.135972 13 H s
246 1.015395 11 N s 43 1.002717 2 N py
252 0.953031 11 N py 194 0.945485 9 C py
Vector 190 Occ=0.000000D+00 E= 2.456450D+00
MO Center= 2.9D-02, -1.2D-01, -8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.617215 2 N s 68 -3.060162 3 O s
14 -2.455331 1 O s 44 1.605647 2 N pz
37 1.596055 2 N s 196 1.516919 9 C s
42 1.496525 2 N px 98 1.174589 5 C px
106 -1.029376 5 C px 105 -1.014378 5 C s
Vector 191 Occ=0.000000D+00 E= 2.626696D+00
MO Center= 4.2D-01, 4.3D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.658388 12 H s 159 4.342279 7 N s
248 -4.352457 11 N py 132 -3.919749 6 N s
105 3.703175 5 C s 174 3.587526 8 H s
157 -3.492707 7 N py 250 -3.373201 11 N s
101 2.960742 5 C s 196 -1.936560 9 C s
Vector 192 Occ=0.000000D+00 E= 2.774650D+00
MO Center= 2.2D-01, 8.4D-01, -8.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.761444 7 N s 132 -7.219046 6 N s
250 5.662312 11 N s 192 -4.445610 9 C s
157 -4.125489 7 N py 174 4.142368 8 H s
196 -3.687653 9 C s 128 -3.038269 6 N s
248 2.437646 11 N py 246 2.204813 11 N s
Vector 193 Occ=0.000000D+00 E= 2.833243D+00
MO Center= 4.8D-01, 4.9D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.294198 7 N s 132 -0.999641 6 N s
68 0.762405 3 O s 200 -0.652907 9 C d -2
201 -0.546317 9 C d -1 14 -0.503656 1 O s
205 0.417754 9 C d -2 105 -0.409315 5 C s
252 -0.386388 11 N py 38 0.376782 2 N px
Vector 194 Occ=0.000000D+00 E= 2.871839D+00
MO Center= 4.9D-01, 4.1D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.422262 2 N s 64 -1.367879 3 O s
105 -1.343950 5 C s 41 1.244576 2 N s
40 1.002651 2 N pz 10 -0.914122 1 O s
14 -0.915291 1 O s 101 -0.896715 5 C s
196 0.810017 9 C s 155 -0.744962 7 N s
Vector 195 Occ=0.000000D+00 E= 2.887941D+00
MO Center= 3.8D-01, 3.7D-01, -8.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.763841 9 C s 159 -4.146339 7 N s
246 -4.118987 11 N s 132 2.457681 6 N s
219 -2.198467 10 O s 37 1.761136 2 N s
100 -1.354735 5 C pz 41 -1.336426 2 N s
195 1.316332 9 C pz 223 1.313363 10 O s
Vector 196 Occ=0.000000D+00 E= 2.911669D+00
MO Center= 1.0D-01, 1.0D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.569276 6 N s 132 1.295916 6 N s
37 -1.120839 2 N s 155 -1.010602 7 N s
192 -0.761174 9 C s 39 -0.738133 2 N py
159 -0.712609 7 N s 118 0.692900 5 C d 2
219 0.620781 10 O s 64 0.614999 3 O s
Vector 197 Occ=0.000000D+00 E= 2.924384D+00
MO Center= 1.1D-02, 2.3D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.295665 11 N s 159 2.823619 7 N s
105 2.797962 5 C s 132 -2.445795 6 N s
250 -2.284341 11 N s 192 -2.208408 9 C s
196 -2.190993 9 C s 101 -2.145318 5 C s
37 1.810305 2 N s 128 1.525403 6 N s
Vector 198 Occ=0.000000D+00 E= 3.022763D+00
MO Center= 3.4D-01, 5.7D-01, -8.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.177250 7 N s 128 2.896166 6 N s
101 -2.581252 5 C s 246 2.297648 11 N s
174 2.201724 8 H s 103 -1.894233 5 C py
132 1.825198 6 N s 190 1.637072 9 C py
130 -1.594743 6 N py 37 -1.535501 2 N s
Vector 199 Occ=0.000000D+00 E= 3.037063D+00
MO Center= 1.0D-01, 1.3D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.356265 5 C s 37 1.956541 2 N s
250 -1.724678 11 N s 64 -1.681367 3 O s
104 -1.402771 5 C pz 132 -1.321090 6 N s
10 -1.222798 1 O s 246 -1.188328 11 N s
247 1.045007 11 N px 249 -1.025719 11 N pz
Vector 200 Occ=0.000000D+00 E= 3.039568D+00
MO Center= 5.5D-01, 5.3D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.456340 7 N s 128 4.431241 6 N s
194 2.907282 9 C py 103 -2.302693 5 C py
101 -2.154868 5 C s 246 2.026652 11 N s
157 2.005023 7 N py 132 1.835965 6 N s
190 1.826725 9 C py 130 -1.739943 6 N py
Vector 201 Occ=0.000000D+00 E= 3.054867D+00
MO Center= 1.8D-01, -3.4D-02, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.290580 5 C s 250 -2.910643 11 N s
159 2.493254 7 N s 132 -2.087757 6 N s
265 -2.065162 12 H s 128 -1.615365 6 N s
249 -1.622325 11 N pz 247 1.539561 11 N px
155 -1.521436 7 N s 104 -1.367875 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.084101D+00
MO Center= 2.6D-01, 3.2D-01, -6.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.496476 5 C s 192 -4.491583 9 C s
246 -3.500366 11 N s 249 -2.314488 11 N pz
132 2.245568 6 N s 155 2.071263 7 N s
159 -1.943654 7 N s 196 1.877293 9 C s
104 -1.824710 5 C pz 105 -1.747334 5 C s
Vector 203 Occ=0.000000D+00 E= 3.170961D+00
MO Center= 5.3D-03, 2.1D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -4.899601 11 N s 159 4.688092 7 N s
246 -4.699781 11 N s 248 -4.599657 11 N py
132 -3.960087 6 N s 105 3.394782 5 C s
101 3.278999 5 C s 108 -2.598963 5 C pz
265 -2.531980 12 H s 196 -2.510836 9 C s
Vector 204 Occ=0.000000D+00 E= 3.194191D+00
MO Center= 1.8D-02, 1.5D+00, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.344824 2 N s 250 -1.565684 11 N s
159 1.341235 7 N s 132 -1.221097 6 N s
248 -1.212235 11 N py 14 -1.032220 1 O s
246 -0.966775 11 N s 108 -0.956362 5 C pz
192 0.955645 9 C s 152 0.877325 7 N px
Vector 205 Occ=0.000000D+00 E= 3.246674D+00
MO Center= 3.4D-01, 1.7D-01, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.974734 11 N s 219 -3.284361 10 O s
195 -2.228686 9 C pz 37 -2.107697 2 N s
191 -2.117510 9 C pz 155 1.928312 7 N s
192 -1.829631 9 C s 101 1.754636 5 C s
193 1.581976 9 C px 189 1.460744 9 C px
Vector 206 Occ=0.000000D+00 E= 3.282486D+00
MO Center= 5.2D-02, 4.6D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.173694 7 N s 248 2.764196 11 N py
37 2.346484 2 N s 250 2.265363 11 N s
219 -2.238848 10 O s 101 -2.207568 5 C s
195 -2.174835 9 C pz 246 2.132069 11 N s
192 -2.002633 9 C s 41 -1.935758 2 N s
Vector 207 Occ=0.000000D+00 E= 3.325362D+00
MO Center= 6.1D-01, -5.5D-01, -8.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.690787 2 N s 246 -1.070515 11 N s
250 -1.012993 11 N s 68 -0.788960 3 O s
248 -0.782405 11 N py 243 -0.760668 11 N px
192 0.753457 9 C s 159 -0.672607 7 N s
195 0.659314 9 C pz 268 -0.626544 12 H px
Vector 208 Occ=0.000000D+00 E= 3.403161D+00
MO Center= -6.3D-01, -1.7D+00, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.407190 2 N s 196 -2.352409 9 C s
132 -2.201275 6 N s 159 2.006391 7 N s
105 1.967809 5 C s 14 -1.584044 1 O s
37 -1.359376 2 N s 101 1.320673 5 C s
68 -1.241842 3 O s 108 -1.140696 5 C pz
Vector 209 Occ=0.000000D+00 E= 3.411283D+00
MO Center= -6.9D-01, -1.7D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.831710 2 N s 37 -1.233214 2 N s
250 -1.058946 11 N s 14 -1.016545 1 O s
10 0.852504 1 O s 42 0.779166 2 N px
101 0.781457 5 C s 192 0.696314 9 C s
278 0.644076 13 H px 132 -0.620143 6 N s
Vector 210 Occ=0.000000D+00 E= 3.439528D+00
MO Center= -2.7D-01, 1.3D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.564406 2 N s 68 -0.930155 3 O s
108 -0.878777 5 C pz 125 0.802943 6 N px
127 0.692417 6 N pz 250 -0.682829 11 N s
121 -0.615547 6 N px 132 -0.596880 6 N s
177 -0.575951 8 H px 43 0.561174 2 N py
Vector 211 Occ=0.000000D+00 E= 3.463147D+00
MO Center= -6.8D-01, -7.6D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.577735 2 N s 68 -1.414754 3 O s
159 -1.237004 7 N s 132 1.226524 6 N s
43 0.951529 2 N py 196 -0.925400 9 C s
134 0.919727 6 N py 135 -0.872707 6 N pz
108 -0.828227 5 C pz 106 0.793252 5 C px
Vector 212 Occ=0.000000D+00 E= 3.485104D+00
MO Center= 4.4D-01, 6.6D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.841196 6 N s 159 -2.817212 7 N s
192 2.423739 9 C s 41 -2.020067 2 N s
161 1.853100 7 N py 219 -1.805455 10 O s
175 -1.710335 8 H s 196 1.703717 9 C s
208 1.711873 9 C d 1 157 1.400094 7 N py
Vector 213 Occ=0.000000D+00 E= 3.528149D+00
MO Center= -7.5D-01, -1.5D+00, 1.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.807758 2 N s 250 -1.740985 11 N s
68 -1.369814 3 O s 192 0.963053 9 C s
248 -0.961333 11 N py 64 0.738044 3 O s
276 -0.693161 13 H s 159 -0.641255 7 N s
155 -0.626996 7 N s 87 0.609673 4 H py
Vector 214 Occ=0.000000D+00 E= 3.563647D+00
MO Center= -8.8D-02, 9.3D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.726809 7 N px 152 0.699884 7 N px
154 0.657547 7 N pz 125 -0.604124 6 N px
14 0.597724 1 O s 127 -0.591075 6 N pz
131 0.588818 6 N pz 266 -0.533183 12 H s
148 -0.528846 7 N px 129 0.508540 6 N px
Vector 215 Occ=0.000000D+00 E= 3.572998D+00
MO Center= -9.3D-02, -3.6D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.538826 7 N s 249 1.494576 11 N pz
246 1.387708 11 N s 266 1.305404 12 H s
252 1.170519 11 N py 104 1.119347 5 C pz
102 -1.047638 5 C px 115 -1.047390 5 C d -1
175 -1.029071 8 H s 132 -0.900103 6 N s
Vector 216 Occ=0.000000D+00 E= 3.623292D+00
MO Center= 4.7D-01, -2.7D-01, -7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.302801 6 N s 159 -2.309216 7 N s
37 2.081290 2 N s 105 -1.739834 5 C s
196 1.527198 9 C s 247 1.485890 11 N px
246 -1.217231 11 N s 104 -1.068664 5 C pz
101 -0.914360 5 C s 14 -0.904983 1 O s
Vector 217 Occ=0.000000D+00 E= 3.637598D+00
MO Center= -1.6D-01, -1.4D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.341167 2 N s 105 -2.407680 5 C s
246 -2.345275 11 N s 132 2.265494 6 N s
196 2.223128 9 C s 155 1.911250 7 N s
101 -1.662007 5 C s 104 -1.349221 5 C pz
159 -1.321227 7 N s 64 -1.298408 3 O s
Vector 218 Occ=0.000000D+00 E= 3.693231D+00
MO Center= -1.5D-01, -2.7D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.775976 5 C s 266 -1.803324 12 H s
192 1.764811 9 C s 37 -1.482205 2 N s
155 -1.469976 7 N s 132 1.421084 6 N s
84 1.372732 4 H s 246 -1.351365 11 N s
158 -1.200069 7 N pz 159 -1.189015 7 N s
Vector 219 Occ=0.000000D+00 E= 3.708306D+00
MO Center= -1.9D-01, 7.4D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.497532 7 N s 192 -2.403837 9 C s
37 -2.314523 2 N s 155 2.318685 7 N s
196 -2.263068 9 C s 132 -1.886677 6 N s
101 1.526122 5 C s 157 -1.504851 7 N py
194 -1.508605 9 C py 105 1.461697 5 C s
Vector 220 Occ=0.000000D+00 E= 3.731484D+00
MO Center= -3.9D-01, 2.4D-01, 8.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.432071 9 C s 155 4.116107 7 N s
246 3.449977 11 N s 101 -2.871011 5 C s
157 -2.332460 7 N py 195 -1.960286 9 C pz
84 1.821187 4 H s 68 -1.759821 3 O s
128 -1.713181 6 N s 41 1.665588 2 N s
Vector 221 Occ=0.000000D+00 E= 3.773179D+00
MO Center= -4.9D-01, -2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -2.734217 13 H s 14 2.543072 1 O s
15 -1.086415 1 O px 279 1.005134 13 H py
104 -0.993802 5 C pz 196 0.979277 9 C s
107 -0.886250 5 C py 275 0.774339 13 H s
84 -0.769763 4 H s 194 0.719265 9 C py
Vector 222 Occ=0.000000D+00 E= 3.845389D+00
MO Center= 4.0D-01, 5.9D-01, -9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.975928 9 C s 159 -3.023974 7 N s
248 -2.528475 11 N py 101 2.430238 5 C s
132 2.362598 6 N s 196 2.300351 9 C s
128 -2.207781 6 N s 246 -1.996403 11 N s
157 1.921303 7 N py 266 -1.463428 12 H s
Vector 223 Occ=0.000000D+00 E= 3.846329D+00
MO Center= 5.2D-01, -3.3D-01, -7.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.830823 5 C s 159 3.036395 7 N s
132 -2.958657 6 N s 105 2.850723 5 C s
249 -2.775581 11 N pz 194 2.209501 9 C py
103 -2.125410 5 C py 246 -2.081027 11 N s
247 2.051946 11 N px 196 -1.912201 9 C s
Vector 224 Occ=0.000000D+00 E= 3.881234D+00
MO Center= -6.5D-01, -5.9D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.771975 6 N s 246 -2.620125 11 N s
250 -2.552609 11 N s 192 2.379121 9 C s
101 2.341393 5 C s 155 -2.108617 7 N s
128 1.819287 6 N s 10 -1.658357 1 O s
68 -1.664091 3 O s 159 -1.523261 7 N s
Vector 225 Occ=0.000000D+00 E= 4.056608D+00
MO Center= -4.7D-01, -1.5D-01, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.775237 5 C s 128 -1.935613 6 N s
105 1.890039 5 C s 246 1.267676 11 N s
36 1.252787 2 N pz 196 -1.049637 9 C s
115 -0.977346 5 C d -1 126 0.977243 6 N py
35 -0.921975 2 N py 10 -0.910854 1 O s
Vector 226 Occ=0.000000D+00 E= 4.239358D+00
MO Center= -4.2D-01, 6.9D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.629466 6 N s 155 -4.300308 7 N s
159 3.909609 7 N s 101 -3.417760 5 C s
132 -2.676992 6 N s 41 2.465719 2 N s
103 -2.020972 5 C py 158 -1.931946 7 N pz
99 -1.750023 5 C py 192 1.501021 9 C s
Vector 227 Occ=0.000000D+00 E= 4.373490D+00
MO Center= -1.1D-01, 1.5D+00, -5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.730034 7 N d 0 159 0.653995 7 N s
41 0.619490 2 N s 132 -0.545441 6 N s
167 -0.482118 7 N d 2 138 -0.474931 6 N d 0
170 -0.462291 7 N d 0 158 0.400936 7 N pz
136 0.366099 6 N d -2 193 -0.358528 9 C px
Vector 228 Occ=0.000000D+00 E= 4.394513D+00
MO Center= 1.0D-01, 3.7D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.480674 7 N s 132 -2.858617 6 N s
101 -2.534537 5 C s 155 -2.162814 7 N s
196 -2.130535 9 C s 37 2.061555 2 N s
105 1.870132 5 C s 192 1.807579 9 C s
128 1.764273 6 N s 219 -1.720827 10 O s
Vector 229 Occ=0.000000D+00 E= 4.429690D+00
MO Center= -2.8D-02, 9.3D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.139773 9 C s 132 -1.425815 6 N s
219 -1.304663 10 O s 246 -1.271490 11 N s
250 0.895193 11 N s 41 0.864103 2 N s
101 0.810651 5 C s 194 0.718403 9 C py
223 -0.704809 10 O s 174 0.664719 8 H s
Vector 230 Occ=0.000000D+00 E= 4.442911D+00
MO Center= 2.0D-02, 7.0D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.440642 5 C s 37 -1.659081 2 N s
250 1.530880 11 N s 41 -1.465984 2 N s
194 1.135437 9 C py 246 -1.064537 11 N s
192 0.928872 9 C s 132 -0.883904 6 N s
158 0.866532 7 N pz 68 0.814721 3 O s
Vector 231 Occ=0.000000D+00 E= 4.454901D+00
MO Center= -1.7D-01, 6.0D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.926324 6 N s 105 0.788905 5 C s
41 -0.755449 2 N s 40 -0.732786 2 N pz
250 -0.694712 11 N s 64 0.597628 3 O s
196 -0.557949 9 C s 158 -0.515420 7 N pz
138 0.511504 6 N d 0 14 0.483017 1 O s
Vector 232 Occ=0.000000D+00 E= 4.529362D+00
MO Center= -2.1D-01, 3.1D-01, 9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.164856 5 C s 105 1.038284 5 C s
246 -1.041122 11 N s 64 0.795872 3 O s
250 -0.685604 11 N s 170 0.545979 7 N d 0
138 -0.513734 6 N d 0 143 0.514936 6 N d 0
40 -0.491311 2 N pz 165 -0.475541 7 N d 0
Vector 233 Occ=0.000000D+00 E= 4.544819D+00
MO Center= -1.3D-01, 5.7D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.029670 5 C s 128 -2.676586 6 N s
246 -1.454808 11 N s 103 1.156136 5 C py
104 -1.042376 5 C pz 252 -1.009741 11 N py
130 0.852415 6 N py 250 -0.838564 11 N s
155 0.799015 7 N s 64 0.699864 3 O s
Vector 234 Occ=0.000000D+00 E= 4.553310D+00
MO Center= -2.0D-01, 1.2D-01, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.329969 5 C s 128 -2.872027 6 N s
246 -1.187553 11 N s 103 1.074713 5 C py
130 0.917471 6 N py 155 0.809166 7 N s
10 0.775183 1 O s 252 -0.721298 11 N py
39 0.602407 2 N py 50 0.565588 2 N d -2
Vector 235 Occ=0.000000D+00 E= 4.563401D+00
MO Center= -4.4D-01, -2.1D-01, 8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.747427 6 N s 159 -1.509048 7 N s
132 1.307098 6 N s 101 -1.039083 5 C s
14 -0.982609 1 O s 61 -0.917943 3 O px
155 -0.904121 7 N s 41 0.791346 2 N s
57 0.746615 3 O px 42 0.733596 2 N px
Vector 236 Occ=0.000000D+00 E= 4.606234D+00
MO Center= -6.0D-02, 2.0D-01, -5.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.565964 2 N s 101 -1.433902 5 C s
68 -1.232134 3 O s 128 0.839256 6 N s
155 -0.718019 7 N s 44 0.698904 2 N pz
246 0.632608 11 N s 129 0.568435 6 N px
61 0.553523 3 O px 102 -0.528219 5 C px
Vector 237 Occ=0.000000D+00 E= 4.627207D+00
MO Center= 5.7D-02, 2.0D-02, -9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.858802 6 N s 159 -3.226536 7 N s
101 -2.182840 5 C s 130 -1.554428 6 N py
155 1.500032 7 N s 41 -1.278183 2 N s
158 1.080894 7 N pz 131 1.007406 6 N pz
135 -1.005952 6 N pz 103 -0.885360 5 C py
Vector 238 Occ=0.000000D+00 E= 4.630961D+00
MO Center= 1.8D-01, -2.5D-02, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.687418 5 C s 246 -3.339650 11 N s
128 -2.392375 6 N s 155 2.251039 7 N s
105 2.234117 5 C s 250 -2.047076 11 N s
192 1.972789 9 C s 37 -1.933745 2 N s
131 1.544534 6 N pz 158 1.524041 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.662234D+00
MO Center= 5.9D-01, 5.3D-01, -1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.900246 6 N s 101 2.753573 5 C s
159 2.066464 7 N s 105 1.624373 5 C s
128 -1.117385 6 N s 196 -1.051817 9 C s
41 -0.949950 2 N s 216 0.926856 10 O px
39 -0.922129 2 N py 155 0.876995 7 N s
Vector 240 Occ=0.000000D+00 E= 4.693936D+00
MO Center= -2.4D-01, 5.4D-01, -5.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.122484 6 N s 155 -2.450980 7 N s
159 -2.160319 7 N s 41 -2.099482 2 N s
128 1.927683 6 N s 192 1.469777 9 C s
196 1.108087 9 C s 103 -1.094036 5 C py
105 -1.043816 5 C s 130 -1.037557 6 N py
Vector 241 Occ=0.000000D+00 E= 4.700275D+00
MO Center= -4.8D-01, -6.2D-01, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.094436 2 N s 101 -3.151493 5 C s
40 -1.804367 2 N pz 159 -1.471848 7 N s
68 -1.377302 3 O s 39 1.296769 2 N py
64 1.169240 3 O s 108 -1.038851 5 C pz
50 0.893599 2 N d -2 10 0.886569 1 O s
Vector 242 Occ=0.000000D+00 E= 4.726753D+00
MO Center= -2.0D-02, 6.5D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.182964 7 N s 192 -2.122515 9 C s
159 1.866330 7 N s 37 1.777392 2 N s
132 -1.682539 6 N s 104 -1.517387 5 C pz
102 0.978503 5 C px 195 -0.977434 9 C pz
193 0.889774 9 C px 249 -0.836253 11 N pz
Vector 243 Occ=0.000000D+00 E= 4.753662D+00
MO Center= -4.8D-01, -4.0D-01, 6.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.548288 7 N s 132 -1.854571 6 N s
37 1.377937 2 N s 40 -1.033555 2 N pz
104 -1.026618 5 C pz 135 1.022018 6 N pz
101 -0.915895 5 C s 103 0.894371 5 C py
105 -0.786590 5 C s 41 0.766062 2 N s
Vector 244 Occ=0.000000D+00 E= 4.785133D+00
MO Center= -2.6D-01, 2.1D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.871386 6 N s 155 1.586213 7 N s
37 -1.248354 2 N s 159 -1.210415 7 N s
130 -1.093132 6 N py 68 -1.014917 3 O s
103 -0.936680 5 C py 192 -0.809656 9 C s
64 0.779968 3 O s 153 -0.777529 7 N py
Vector 245 Occ=0.000000D+00 E= 4.806809D+00
MO Center= -3.8D-01, -5.7D-02, 3.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.978299 5 C s 196 -1.820438 9 C s
155 -1.573325 7 N s 39 -1.484612 2 N py
108 -1.323581 5 C pz 64 1.266711 3 O s
10 -1.242191 1 O s 132 -1.149365 6 N s
192 0.887583 9 C s 106 0.811203 5 C px
Vector 246 Occ=0.000000D+00 E= 4.823727D+00
MO Center= 1.9D-01, -5.3D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.892032 6 N s 101 1.781326 5 C s
37 -1.566080 2 N s 41 -1.492205 2 N s
155 1.103933 7 N s 104 1.080842 5 C pz
105 1.070379 5 C s 132 0.977170 6 N s
260 0.858348 11 N d -1 14 0.810877 1 O s
Vector 247 Occ=0.000000D+00 E= 4.880997D+00
MO Center= 6.5D-02, -2.3D-01, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.911161 2 N s 101 -2.767006 5 C s
246 2.304513 11 N s 159 -2.207617 7 N s
37 1.820463 2 N s 155 1.476931 7 N s
266 -1.234325 12 H s 196 -1.191712 9 C s
248 -1.098242 11 N py 250 1.101965 11 N s
Vector 248 Occ=0.000000D+00 E= 4.905334D+00
MO Center= -3.0D-01, 1.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.571308 6 N s 159 -3.055100 7 N s
128 -2.637203 6 N s 155 2.585488 7 N s
131 1.749116 6 N pz 129 -1.243979 6 N px
158 1.079720 7 N pz 135 -1.070501 6 N pz
104 -1.043939 5 C pz 196 0.990141 9 C s
Vector 249 Occ=0.000000D+00 E= 4.934916D+00
MO Center= 4.4D-01, 1.1D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.902380 6 N s 159 -2.412495 7 N s
194 2.079785 9 C py 105 -1.457907 5 C s
249 -1.379492 11 N pz 196 1.362631 9 C s
158 1.327371 7 N pz 41 -1.229053 2 N s
130 -1.168563 6 N py 14 1.159628 1 O s
Vector 250 Occ=0.000000D+00 E= 5.023225D+00
MO Center= -2.5D-01, -5.6D-01, 6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.865582 1 O s 10 -1.413893 1 O s
159 -1.307260 7 N s 41 -1.260769 2 N s
7 1.103057 1 O px 155 1.089983 7 N s
105 1.082584 5 C s 161 1.074163 7 N py
99 -1.011923 5 C py 196 -0.951891 9 C s
Vector 251 Occ=0.000000D+00 E= 5.118323D+00
MO Center= -9.5D-01, -4.2D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.069257 7 N s 132 -3.542646 6 N s
64 2.303040 3 O s 135 1.590644 6 N pz
62 -1.482957 3 O py 68 -1.400662 3 O s
128 1.049505 6 N s 58 1.012305 3 O py
36 -0.918875 2 N pz 155 -0.902495 7 N s
Vector 252 Occ=0.000000D+00 E= 5.139291D+00
MO Center= 2.7D-02, -1.9D-01, -6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.305814 12 H s 37 2.276324 2 N s
155 1.866810 7 N s 115 1.588928 5 C d -1
104 -1.578556 5 C pz 41 1.503153 2 N s
10 1.209544 1 O s 244 -1.209825 11 N py
161 1.195970 7 N py 175 -1.174319 8 H s
Vector 253 Occ=0.000000D+00 E= 5.230670D+00
MO Center= 4.3D-01, 7.4D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.789177 7 N s 174 2.244903 8 H s
157 -1.945519 7 N py 194 -1.914570 9 C py
132 -1.792028 6 N s 250 -1.724911 11 N s
153 -1.546690 7 N py 190 -1.462974 9 C py
206 -1.446084 9 C d -1 244 -1.368246 11 N py
Vector 254 Occ=0.000000D+00 E= 5.396124D+00
MO Center= 2.6D-01, 5.7D-01, -7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.944299 7 N s 128 2.793523 6 N s
192 2.378734 9 C s 132 2.229721 6 N s
159 -2.239801 7 N s 103 -2.068729 5 C py
246 -1.882726 11 N s 174 1.385510 8 H s
130 -1.323751 6 N py 172 1.284924 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.472304D+00
MO Center= -2.9D-01, -1.0D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.086688 7 N s 132 1.995384 6 N s
155 1.446849 7 N s 8 1.393484 1 O py
246 -1.270739 11 N s 275 1.212031 13 H s
105 -1.131500 5 C s 10 -0.980535 1 O s
37 0.956440 2 N s 64 -0.917858 3 O s
Vector 256 Occ=0.000000D+00 E= 5.511185D+00
MO Center= 2.1D-01, 5.2D-01, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.680600 11 N s 155 -2.966067 7 N s
265 -2.677810 12 H s 174 2.537435 8 H s
159 1.621904 7 N s 172 1.225633 7 N d 2
250 -1.197570 11 N s 272 -1.143956 12 H py
99 -1.117736 5 C py 126 -1.079072 6 N py
Vector 257 Occ=0.000000D+00 E= 5.573823D+00
MO Center= 5.2D-02, 3.5D-01, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.641803 7 N s 132 2.431586 6 N s
246 -2.271944 11 N s 41 -1.981279 2 N s
192 1.527062 9 C s 196 1.472802 9 C s
161 1.315013 7 N py 265 1.267525 12 H s
219 -1.245892 10 O s 175 -1.046391 8 H s
Vector 258 Occ=0.000000D+00 E= 5.734940D+00
MO Center= -6.1D-01, -6.1D-01, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.675927 10 O s 63 1.541316 3 O pz
196 0.966098 9 C s 105 -0.953739 5 C s
59 -0.940219 3 O pz 8 0.855937 1 O py
83 -0.828873 4 H s 191 -0.802417 9 C pz
192 0.779788 9 C s 41 -0.714432 2 N s
Vector 259 Occ=0.000000D+00 E= 5.785931D+00
MO Center= 1.0D+00, 6.2D-01, -1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.462063 10 O s 192 -3.680559 9 C s
159 3.168467 7 N s 132 -2.793266 6 N s
191 2.556555 9 C pz 196 -2.248114 9 C s
105 2.070066 5 C s 189 -1.908661 9 C px
195 1.829222 9 C pz 218 1.774024 10 O pz
Vector 260 Occ=0.000000D+00 E= 6.401952D+00
MO Center= 1.5D+00, 7.7D-01, -2.5D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.808507 10 O d -2 228 0.656372 10 O d -1
232 -0.433308 10 O d -2 231 -0.404205 10 O d 2
233 -0.351033 10 O d -1 205 0.219184 9 C d -2
236 0.216363 10 O d 2 159 -0.196389 7 N s
206 0.189196 9 C d -1 230 0.186338 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.431323D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.070581 11 N s 192 -0.809565 9 C s
20 -0.683786 1 O d 0 250 0.683774 11 N s
248 0.572304 11 N py 21 0.556903 1 O d 1
195 -0.542760 9 C pz 159 0.501980 7 N s
108 0.489288 5 C pz 105 -0.483928 5 C s
Vector 262 Occ=0.000000D+00 E= 6.457490D+00
MO Center= 9.6D-01, 2.7D-01, -1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.396141 5 C s 155 -1.245921 7 N s
219 1.237196 10 O s 195 1.199944 9 C pz
246 -1.202255 11 N s 196 -1.127888 9 C s
41 -0.962714 2 N s 101 0.955227 5 C s
193 -0.896986 9 C px 231 -0.733077 10 O d 2
Vector 263 Occ=0.000000D+00 E= 6.464883D+00
MO Center= -3.9D-01, -2.0D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.552596 2 N s 101 -1.698949 5 C s
196 -1.106044 9 C s 37 0.981566 2 N s
132 -0.851389 6 N s 103 0.823307 5 C py
108 -0.814203 5 C pz 72 -0.809811 3 O d -2
68 -0.691804 3 O s 219 0.693298 10 O s
Vector 264 Occ=0.000000D+00 E= 6.512112D+00
MO Center= -1.0D+00, -3.1D-01, 2.3D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.107423 6 N s 75 1.061176 3 O d 1
103 0.869939 5 C py 41 0.807016 2 N s
80 -0.686056 3 O d 1 101 0.437048 5 C s
132 -0.423863 6 N s 107 0.390646 5 C py
130 0.357923 6 N py 38 0.330354 2 N px
Vector 265 Occ=0.000000D+00 E= 6.568166D+00
MO Center= -1.1D-01, -1.9D+00, 1.4D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.024676 3 O s 105 0.847682 5 C s
21 -0.782147 1 O d 1 196 -0.772819 9 C s
159 0.764458 7 N s 19 -0.739261 1 O d -1
40 -0.732745 2 N pz 10 -0.674303 1 O s
14 -0.593778 1 O s 26 0.541690 1 O d 1
Vector 266 Occ=0.000000D+00 E= 6.578417D+00
MO Center= -2.5D-01, -1.6D+00, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.202582 2 N s 246 -0.931182 11 N s
250 -0.912159 11 N s 68 -0.685751 3 O s
101 0.668482 5 C s 104 -0.638256 5 C pz
19 -0.605884 1 O d -1 22 -0.593278 1 O d 2
11 -0.570031 1 O px 10 0.555024 1 O s
Vector 267 Occ=0.000000D+00 E= 6.652800D+00
MO Center= -1.3D-01, -2.9D-01, 7.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.207657 3 O s 64 -1.199070 3 O s
37 1.179508 2 N s 41 1.152759 2 N s
66 0.908813 3 O py 83 0.810993 4 H s
40 0.747960 2 N pz 76 -0.683005 3 O d 2
101 -0.577024 5 C s 159 0.545790 7 N s
Vector 268 Occ=0.000000D+00 E= 6.662364D+00
MO Center= 8.5D-01, 3.6D-01, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.937858 3 O s 37 0.924226 2 N s
229 -0.823409 10 O d 0 41 0.729889 2 N s
68 -0.633956 3 O s 66 0.629438 3 O py
234 0.626415 10 O d 0 196 0.610227 9 C s
83 0.560604 4 H s 105 -0.553691 5 C s
Vector 269 Occ=0.000000D+00 E= 6.791441D+00
MO Center= -1.9D-01, -1.7D+00, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.621187 2 N s 41 2.673952 2 N s
10 -2.600262 1 O s 14 -1.931020 1 O s
64 -1.654381 3 O s 275 1.274979 13 H s
11 1.138829 1 O px 101 -1.136620 5 C s
38 1.102771 2 N px 68 -1.078644 3 O s
Vector 270 Occ=0.000000D+00 E= 6.801257D+00
MO Center= -1.0D+00, -3.4D-01, 2.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.946088 3 O s 37 -1.640704 2 N s
196 -1.174134 9 C s 132 -1.146721 6 N s
74 -1.106565 3 O d 0 159 1.101915 7 N s
68 1.010162 3 O s 79 1.009606 3 O d 0
39 -0.937723 2 N py 105 0.932554 5 C s
Vector 271 Occ=0.000000D+00 E= 6.832567D+00
MO Center= 1.5D+00, 7.6D-01, -2.5D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.739595 9 C s 219 -2.749730 10 O s
132 2.444896 6 N s 159 -2.409842 7 N s
223 -1.817236 10 O s 196 1.608040 9 C s
222 -1.464503 10 O pz 41 1.146248 2 N s
220 1.099935 10 O px 230 1.006325 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.888742D+00
MO Center= 1.5D+00, 7.6D-01, -2.5D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.274385 9 C d -1 221 1.050702 10 O py
228 -0.912563 10 O d -1 205 -0.895058 9 C d -2
233 0.887000 10 O d -1 248 0.738792 11 N py
227 0.662873 10 O d -2 232 -0.644125 10 O d -2
157 0.628051 7 N py 246 0.622411 11 N s
Vector 273 Occ=0.000000D+00 E= 6.996686D+00
MO Center= -8.5D-01, -6.4D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.569480 2 N s 41 2.516930 2 N s
67 1.688250 3 O pz 83 -1.643298 4 H s
68 -1.438452 3 O s 14 -1.198397 1 O s
78 -1.030260 3 O d -1 12 -1.024230 1 O py
73 1.002095 3 O d -1 101 -0.935731 5 C s
Vector 274 Occ=0.000000D+00 E= 7.029376D+00
MO Center= -2.6D-01, -1.7D+00, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.685173 13 H s 12 1.592927 1 O py
14 1.264306 1 O s 41 -1.266182 2 N s
10 -1.104814 1 O s 83 -0.997658 4 H s
23 -0.953243 1 O d -2 18 0.932804 1 O d -2
67 0.773544 3 O pz 37 -0.706314 2 N s
Vector 275 Occ=0.000000D+00 E= 2.349192D+01
MO Center= -1.1D-01, 5.3D-02, -1.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.089890 5 C s 92 -1.890662 5 C s
246 1.382741 11 N s 192 -1.372805 9 C s
101 -1.250807 5 C s 128 0.934616 6 N s
97 -0.888961 5 C s 184 0.848098 9 C s
183 -0.767657 9 C s 219 0.766686 10 O s
Vector 276 Occ=0.000000D+00 E= 2.370766D+01
MO Center= 6.9D-01, 5.6D-01, -1.3D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.112806 9 C s 183 -1.895260 9 C s
219 1.493523 10 O s 105 -1.375525 5 C s
196 1.357031 9 C s 192 -1.303883 9 C s
188 -1.066506 9 C s 93 -0.859052 5 C s
159 -0.838227 7 N s 92 0.770029 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498700D+01
MO Center= -5.9D-01, -2.2D-01, 6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.882133 2 N s 28 1.767532 2 N s
101 1.496959 5 C s 37 -0.957068 2 N s
147 -0.881147 7 N s 146 0.828960 7 N s
120 -0.743891 6 N s 119 0.700414 6 N s
250 -0.645564 11 N s 192 0.627295 9 C s
Vector 278 Occ=0.000000D+00 E= 3.512110D+01
MO Center= -7.9D-02, 1.2D+00, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -2.063577 7 N s 146 1.933434 7 N s
29 1.001310 2 N s 28 -0.936548 2 N s
250 -0.914821 11 N s 192 0.908348 9 C s
246 -0.760533 11 N s 155 -0.642914 7 N s
157 0.628382 7 N py 41 0.587572 2 N s
Vector 279 Occ=0.000000D+00 E= 3.515009D+01
MO Center= -2.3D-01, 4.6D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.647283 6 N s 119 1.543292 6 N s
238 -1.274886 11 N s 128 -1.190931 6 N s
237 1.195661 11 N s 101 0.866062 5 C s
192 0.866074 9 C s 159 -0.849903 7 N s
29 0.841609 2 N s 103 0.824871 5 C py
Vector 280 Occ=0.000000D+00 E= 3.524282D+01
MO Center= 1.2D-01, 1.9D-01, -4.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.811630 11 N s 237 1.694350 11 N s
120 1.416458 6 N s 119 -1.323390 6 N s
128 0.893841 6 N s 246 -0.852795 11 N s
242 0.526826 11 N s 195 0.501075 9 C pz
103 -0.479774 5 C py 157 0.471132 7 N py
Vector 281 Occ=0.000000D+00 E= 4.950106D+01
MO Center= -6.0D-01, -1.1D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.688751 3 O s 2 -1.629747 1 O s
55 -1.617149 3 O s 1 1.560755 1 O s
14 0.817187 1 O s 68 -0.699488 3 O s
64 0.562272 3 O s 10 -0.477022 1 O s
105 0.459031 5 C s 43 0.408293 2 N py
Vector 282 Occ=0.000000D+00 E= 4.952356D+01
MO Center= -5.6D-01, -1.2D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.689620 1 O s 56 -1.630822 3 O s
1 1.617266 1 O s 55 1.560884 3 O s
41 -1.306175 2 N s 68 0.844450 3 O s
14 0.780084 1 O s 64 -0.738350 3 O s
10 -0.671039 1 O s 37 0.653695 2 N s
Vector 283 Occ=0.000000D+00 E= 4.964363D+01
MO Center= 1.6D+00, 7.7D-01, -2.5D+00, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.352553 10 O s 210 2.248094 10 O s
219 -0.723790 10 O s 195 -0.686325 9 C pz
128 -0.546715 6 N s 193 0.502773 9 C px
155 0.429987 7 N s 215 0.424746 10 O s
223 -0.407145 10 O s 103 0.330693 5 C py
center of mass
--------------
x = 0.02490135 y = 0.06145962 z = -0.04441871
moments of inertia (a.u.)
------------------
1722.566526682629 -117.013376473583 535.741496370206
-117.013376473583 1423.275260479432 482.889134532436
535.741496370206 482.889134532436 936.461785646980
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.509248 -0.826420 -0.826420 1.143593
1 0 1 0 -0.629529 -1.232863 -1.232863 1.836196
1 0 0 1 0.482418 0.762491 0.762491 -1.042564
2 2 0 0 -31.251466 -97.282533 -97.282533 163.313600
2 1 1 0 3.343444 -28.745569 -28.745569 60.834581
2 1 0 1 -6.271565 135.117276 135.117276 -276.506116
2 0 2 0 -9.521696 -175.021886 -175.021886 340.522077
2 0 1 1 -11.414422 121.808973 121.808973 -255.032368
2 0 0 2 -15.722465 -296.165847 -296.165847 576.609229
Line search:
step= 0.99 grad=-9.2D-02 hess= 4.7D-02 energy= -522.516512 mode=accept
new step= 0.99 predicted energy= -522.516512
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 1
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.06380821 -2.00107467 1.38995917
2 N 7.0000 -0.86718510 -0.85191945 1.17319602
3 O 8.0000 -1.09709154 -0.23857150 2.37369736
4 H 1.0000 -1.00984104 -0.84213909 3.14995974
5 C 6.0000 -0.27041584 -0.05247642 0.15267304
6 N 7.0000 -0.56869118 1.26394835 0.05492453
7 N 7.0000 0.10453623 1.68660908 -0.94757787
8 H 1.0000 0.06946309 2.68026761 -1.22113438
9 C 6.0000 0.84756291 0.66139763 -1.58923332
10 O 8.0000 1.55667840 0.77547651 -2.53627118
11 N 7.0000 0.54764336 -0.47176496 -0.81757255
12 H 1.0000 0.95173991 -1.39404981 -0.99583870
13 H 1.0000 -0.54943334 -2.80068635 1.07480005
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 466.7773864708
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
1.1435930395 1.8361964070 -1.0425640706
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 359.4
Time prior to 1st pass: 359.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5165120155 -9.89D+02 3.39D-06 1.23D-07 372.8
d= 0,ls=0.0,diis 2 -522.5165118552 1.60D-07 3.42D-06 1.33D-06 386.1
Total DFT energy = -522.516511855180
One electron energy = -1610.976989217309
Coulomb energy = 686.692789496937
Exchange-Corr. energy = -65.009698605641
Nuclear repulsion energy = 466.777386470834
Numeric. integr. density = 66.000002161790
Total iterative time = 26.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.960752D+01
MO Center= -1.1D+00, -2.4D-01, 2.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551337 3 O s 56 0.469695 3 O s
Vector 2 Occ=2.000000D+00 E=-1.960471D+01
MO Center= -6.4D-02, -2.0D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551336 1 O s 2 0.469709 1 O s
Vector 3 Occ=2.000000D+00 E=-1.955303D+01
MO Center= 1.6D+00, 7.8D-01, -2.5D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551298 10 O s 211 0.469664 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494137D+01
MO Center= -8.7D-01, -8.5D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557565 2 N s 29 0.465720 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488449D+01
MO Center= 1.0D-01, 1.7D+00, -9.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557342 7 N s 147 0.465644 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485644D+01
MO Center= -5.7D-01, 1.3D+00, 5.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557352 6 N s 120 0.465718 6 N s
128 -0.032798 6 N s
Vector 7 Occ=2.000000D+00 E=-1.482047D+01
MO Center= 5.5D-01, -4.7D-01, -8.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557349 11 N s 238 0.465557 11 N s
Vector 8 Occ=2.000000D+00 E=-1.076426D+01
MO Center= -2.7D-01, -5.2D-02, 1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563042 5 C s 93 0.462995 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074492D+01
MO Center= 8.5D-01, 6.6D-01, -1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563050 9 C s 184 0.462844 9 C s
196 -0.026459 9 C s
Vector 10 Occ=2.000000D+00 E=-1.594255D+00
MO Center= -3.6D-01, -3.5D-02, 5.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.256810 2 N s 60 0.213066 3 O s
151 0.206120 7 N s 124 0.203637 6 N s
6 0.182886 1 O s 64 0.174935 3 O s
97 0.171484 5 C s 10 0.148679 1 O s
128 0.134198 6 N s 242 0.118738 11 N s
Vector 11 Occ=2.000000D+00 E=-1.573962D+00
MO Center= -3.1D-01, 8.8D-02, 4.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.241666 7 N s 33 0.232379 2 N s
60 0.227681 3 O s 124 -0.204031 6 N s
6 0.192112 1 O s 64 0.184035 3 O s
10 0.159826 1 O s 155 -0.130834 7 N s
188 -0.128520 9 C s 41 0.126615 2 N s
Vector 12 Occ=2.000000D+00 E=-1.485827D+00
MO Center= 1.1D+00, 7.7D-01, -2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.459207 10 O s 219 0.329829 10 O s
188 0.252922 9 C s 211 -0.159241 10 O s
124 -0.144276 6 N s 210 -0.099584 10 O s
184 -0.095731 9 C s 218 0.094263 10 O pz
191 -0.084358 9 C pz 187 -0.077476 9 C pz
Vector 13 Occ=2.000000D+00 E=-1.453648D+00
MO Center= -5.9D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.397139 1 O s 60 -0.373468 3 O s
10 0.317648 1 O s 64 -0.283903 3 O s
68 0.146308 3 O s 2 -0.136421 1 O s
56 0.127452 3 O s 14 -0.123449 1 O s
35 -0.090950 2 N py 1 -0.085149 1 O s
Vector 14 Occ=2.000000D+00 E=-1.403797D+00
MO Center= 2.9D-01, 4.1D-02, -6.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.400989 11 N s 246 0.267288 11 N s
151 -0.225047 7 N s 97 0.194480 5 C s
238 -0.146034 11 N s 6 -0.124626 1 O s
124 -0.120086 6 N s 10 -0.103769 1 O s
155 -0.103392 7 N s 215 -0.098054 10 O s
Vector 15 Occ=2.000000D+00 E=-1.304923D+00
MO Center= -2.5D-01, 1.2D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.249892 5 C s 124 0.196604 6 N s
33 0.193704 2 N s 151 -0.189629 7 N s
37 0.185182 2 N s 60 -0.167050 3 O s
128 0.165356 6 N s 242 -0.152453 11 N s
155 -0.151104 7 N s 246 -0.145228 11 N s
Vector 16 Occ=2.000000D+00 E=-1.230858D+00
MO Center= -2.8D-01, 2.5D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.279506 2 N s 151 0.248873 7 N s
37 0.233928 2 N s 124 -0.231452 6 N s
155 0.206382 7 N s 128 -0.201137 6 N s
6 -0.170150 1 O s 41 -0.162633 2 N s
60 -0.156136 3 O s 10 -0.149867 1 O s
Vector 17 Occ=2.000000D+00 E=-1.128426D+00
MO Center= 2.5D-01, 6.8D-01, -7.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.259425 7 N s 188 -0.213409 9 C s
132 -0.193518 6 N s 242 0.171864 11 N s
196 -0.170935 9 C s 153 0.154739 7 N py
244 -0.144858 11 N py 126 0.141526 6 N py
152 -0.133064 7 N px 192 -0.133282 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086302D+00
MO Center= -3.1D-02, -2.7D-02, 7.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.254856 5 C s 33 -0.172563 2 N s
245 0.166045 11 N pz 63 0.142788 3 O pz
101 0.134218 5 C s 60 0.121059 3 O s
188 -0.120781 9 C s 190 0.119914 9 C py
243 -0.118660 11 N px 37 -0.118061 2 N s
Vector 19 Occ=2.000000D+00 E=-1.038311D+00
MO Center= -1.2D-01, -3.9D-01, 2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.179962 1 O py 35 -0.149174 2 N py
4 0.121524 1 O py 245 0.109371 11 N pz
98 0.107811 5 C px 265 -0.107375 12 H s
12 0.105427 1 O py 153 -0.102113 7 N py
127 -0.100495 6 N pz 100 -0.099894 5 C pz
Vector 20 Occ=2.000000D+00 E=-1.001679D+00
MO Center= -4.9D-01, -5.4D-01, 1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.251632 3 O pz 36 -0.176054 2 N pz
59 0.169087 3 O pz 67 0.144287 3 O pz
245 -0.125805 11 N pz 100 0.124406 5 C pz
34 0.123454 2 N px 83 0.117485 4 H s
8 0.116648 1 O py 32 -0.115896 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.804281D-01
MO Center= -3.2D-01, -4.6D-02, 3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.171091 1 O py 36 0.168423 2 N pz
41 0.153462 2 N s 99 0.152980 5 C py
153 0.143816 7 N py 127 0.137954 6 N pz
126 -0.120632 6 N py 4 0.115743 1 O py
32 0.112675 2 N pz 95 0.107316 5 C py
Vector 22 Occ=2.000000D+00 E=-9.633311D-01
MO Center= 4.6D-01, 3.8D-01, -9.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.248416 11 N py 153 0.215649 7 N py
190 -0.194527 9 C py 265 -0.169163 12 H s
240 0.168057 11 N py 149 0.145206 7 N py
174 0.135372 8 H s 186 -0.134017 9 C py
248 0.120318 11 N py 264 -0.120294 12 H s
Vector 23 Occ=2.000000D+00 E=-9.550997D-01
MO Center= -1.0D-01, 2.6D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 0.148399 7 N pz 125 0.132827 6 N px
100 0.126730 5 C pz 35 0.115170 2 N py
37 -0.114066 2 N s 98 0.108875 5 C px
34 0.107410 2 N px 152 0.101870 7 N px
150 0.096825 7 N pz 243 0.094442 11 N px
Vector 24 Occ=2.000000D+00 E=-9.145177D-01
MO Center= -3.3D-01, -5.1D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.198068 1 O s 37 -0.191276 2 N s
7 0.170418 1 O px 34 0.168001 2 N px
6 0.136574 1 O s 35 0.136213 2 N py
152 -0.132387 7 N px 41 0.130395 2 N s
33 -0.129277 2 N s 3 0.117752 1 O px
Vector 25 Occ=2.000000D+00 E=-8.621837D-01
MO Center= 1.5D+00, 7.5D-01, -2.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.413261 10 O s 215 0.290664 10 O s
218 -0.266442 10 O pz 188 -0.209177 9 C s
216 0.205483 10 O px 214 -0.191277 10 O pz
192 -0.169834 9 C s 191 0.158441 9 C pz
212 0.147363 10 O px 222 -0.143554 10 O pz
Vector 26 Occ=2.000000D+00 E=-8.244446D-01
MO Center= -8.5D-01, -5.3D-01, 2.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.300187 3 O py 64 0.291188 3 O s
66 0.222409 3 O py 58 0.208579 3 O py
60 0.189667 3 O s 159 0.161379 7 N s
9 -0.155433 1 O pz 132 -0.139633 6 N s
13 -0.135142 1 O pz 83 -0.132791 4 H s
Vector 27 Occ=2.000000D+00 E=-8.165664D-01
MO Center= 5.1D-01, 4.3D-01, -9.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.180749 10 O px 125 -0.160336 6 N px
189 0.160209 9 C px 220 0.137889 10 O px
218 0.136261 10 O pz 191 0.130346 9 C pz
212 0.121842 10 O px 129 -0.117540 6 N px
243 0.110746 11 N px 127 -0.106886 6 N pz
Vector 28 Occ=2.000000D+00 E=-8.066712D-01
MO Center= -1.6D-01, -6.6D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.213573 1 O px 10 0.205644 1 O s
11 0.168561 1 O px 61 -0.162812 3 O px
6 0.150683 1 O s 3 0.147380 1 O px
152 0.139709 7 N px 65 -0.134480 3 O px
243 -0.132500 11 N px 34 -0.121413 2 N px
Vector 29 Occ=2.000000D+00 E=-7.920626D-01
MO Center= -3.1D-01, 1.2D+00, -2.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.415942 6 N s 124 0.239852 6 N s
126 0.221010 6 N py 125 -0.178469 6 N px
127 0.173631 6 N pz 130 0.157287 6 N py
155 -0.157294 7 N s 122 0.151900 6 N py
217 0.131962 10 O py 99 -0.124544 5 C py
Vector 30 Occ=2.000000D+00 E=-7.808898D-01
MO Center= 4.5D-02, -6.6D-02, 8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.223837 3 O px 65 0.191896 3 O px
243 -0.162324 11 N px 57 0.152210 3 O px
216 0.130626 10 O px 98 -0.129468 5 C px
41 0.128805 2 N s 247 -0.129387 11 N px
245 -0.119343 11 N pz 218 0.112835 10 O pz
Vector 31 Occ=2.000000D+00 E=-7.478625D-01
MO Center= -2.5D-01, -1.6D+00, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.369481 1 O pz 13 0.343084 1 O pz
5 0.255166 1 O pz 62 0.182563 3 O py
66 0.157443 3 O py 7 -0.154941 1 O px
41 0.150203 2 N s 11 -0.134771 1 O px
132 -0.132484 6 N s 159 0.132590 7 N s
Vector 32 Occ=2.000000D+00 E=-7.114185D-01
MO Center= 1.2D+00, 7.6D-01, -2.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.387680 10 O py 221 0.316786 10 O py
213 0.267004 10 O py 159 -0.151553 7 N s
128 -0.127164 6 N s 216 -0.094601 10 O px
41 0.087630 2 N s 127 -0.082821 6 N pz
132 0.081418 6 N s 152 -0.081308 7 N px
Vector 33 Occ=2.000000D+00 E=-6.772071D-01
MO Center= -3.2D-01, -2.5D-01, 6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.274906 3 O px 65 0.254796 3 O px
34 -0.194504 2 N px 57 0.188898 3 O px
196 0.187588 9 C s 38 -0.159357 2 N px
105 -0.145087 5 C s 37 0.142454 2 N s
30 -0.129896 2 N px 216 -0.127849 10 O px
Vector 34 Occ=0.000000D+00 E=-6.029345D-01
MO Center= -1.8D-01, 4.6D-01, -8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.190339 2 N px 125 -0.177955 6 N px
129 -0.172660 6 N px 152 0.171456 7 N px
156 0.170422 7 N px 37 -0.167713 2 N s
38 0.160393 2 N px 127 -0.145918 6 N pz
154 0.143846 7 N pz 158 0.139910 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.393157D-01
MO Center= -3.3D-01, 2.1D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.382938 2 N s 102 0.341215 5 C px
37 0.292754 2 N s 98 0.289659 5 C px
129 -0.266504 6 N px 104 0.261752 5 C pz
125 -0.218234 6 N px 131 -0.213063 6 N pz
94 0.181402 5 C px 247 -0.176646 11 N px
Vector 36 Occ=0.000000D+00 E=-3.817615D-01
MO Center= 7.7D-01, 5.3D-01, -1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.466116 9 C px 195 0.337298 9 C pz
189 0.313481 9 C px 196 0.243146 9 C s
191 0.241323 9 C pz 220 -0.223150 10 O px
14 -0.197776 1 O s 185 0.198238 9 C px
108 0.194556 5 C pz 216 -0.191768 10 O px
Vector 37 Occ=0.000000D+00 E=-3.693996D-01
MO Center= -4.4D-01, -1.0D+00, 9.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.542515 1 O s 10 0.398778 1 O s
132 -0.375451 6 N s 39 0.370693 2 N py
68 -0.369679 3 O s 159 0.330354 7 N s
41 -0.303419 2 N s 84 0.300083 4 H s
64 -0.268442 3 O s 43 0.266619 2 N py
Vector 38 Occ=0.000000D+00 E=-3.329337D-01
MO Center= -3.3D-01, -8.3D-01, 1.0D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.930359 2 N s 37 0.635816 2 N s
68 -0.607498 3 O s 266 0.402048 12 H s
64 -0.389971 3 O s 276 0.341435 13 H s
250 -0.323425 11 N s 33 0.300274 2 N s
84 0.293275 4 H s 10 -0.286739 1 O s
Vector 39 Occ=0.000000D+00 E=-3.308723D-01
MO Center= -5.3D-02, -5.4D-01, -5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.835284 9 C s 41 -0.744839 2 N s
132 -0.679007 6 N s 37 -0.568275 2 N s
246 -0.520319 11 N s 159 0.471474 7 N s
105 0.388879 5 C s 128 -0.348219 6 N s
108 0.340134 5 C pz 162 0.332911 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.085442D-01
MO Center= -2.9D-01, 6.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.745372 7 N s 175 -0.674889 8 H s
155 0.624119 7 N s 276 0.471133 13 H s
14 -0.452311 1 O s 105 0.360424 5 C s
250 0.308528 11 N s 266 -0.307268 12 H s
176 -0.302847 8 H s 192 -0.278688 9 C s
Vector 41 Occ=0.000000D+00 E=-2.883779D-01
MO Center= 3.8D-01, -2.8D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
266 0.767199 12 H s 196 -0.561563 9 C s
267 0.536675 12 H s 250 -0.517958 11 N s
132 -0.454758 6 N s 159 0.421964 7 N s
175 -0.395169 8 H s 41 0.358601 2 N s
101 0.334917 5 C s 176 -0.289324 8 H s
Vector 42 Occ=0.000000D+00 E=-2.802878D-01
MO Center= -9.3D-03, -2.5D-01, 1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.417145 5 C s 132 -1.064258 6 N s
41 0.964983 2 N s 159 0.891696 7 N s
107 0.568128 5 C py 108 -0.548907 5 C pz
192 -0.465999 9 C s 37 0.458391 2 N s
175 -0.427622 8 H s 196 -0.377728 9 C s
Vector 43 Occ=0.000000D+00 E=-2.596549D-01
MO Center= -6.2D-01, -9.9D-01, 1.6D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.371325 6 N s 84 0.876868 4 H s
159 -0.817366 7 N s 276 -0.627121 13 H s
196 -0.594331 9 C s 14 0.520906 1 O s
85 0.508165 4 H s 162 -0.422133 7 N pz
106 0.390435 5 C px 160 0.372078 7 N px
Vector 44 Occ=0.000000D+00 E=-2.504112D-01
MO Center= -1.5D-02, 3.6D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.376892 6 N s 159 -1.511293 7 N s
162 -1.011370 7 N pz 41 0.763871 2 N s
160 0.686985 7 N px 223 -0.614606 10 O s
192 -0.578666 9 C s 135 -0.569572 6 N pz
253 -0.550080 11 N pz 128 0.494931 6 N s
Vector 45 Occ=0.000000D+00 E=-2.383932D-01
MO Center= -9.9D-02, -5.7D-02, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.866934 5 C px 276 0.820119 13 H s
132 0.640116 6 N s 68 0.446011 3 O s
84 -0.399685 4 H s 41 -0.391046 2 N s
16 0.358993 1 O py 197 0.336725 9 C px
196 -0.327935 9 C s 42 -0.306902 2 N px
Vector 46 Occ=0.000000D+00 E=-2.303149D-01
MO Center= -7.8D-02, 6.8D-01, -4.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.803178 5 C s 196 -1.679799 9 C s
159 -1.110603 7 N s 192 -0.957351 9 C s
107 0.816882 5 C py 14 -0.775409 1 O s
132 0.690903 6 N s 135 -0.661604 6 N pz
101 0.518843 5 C s 41 0.498036 2 N s
Vector 47 Occ=0.000000D+00 E=-2.053426D-01
MO Center= -1.2D-01, -6.8D-02, -2.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.016405 9 C s 132 2.810603 6 N s
159 -2.047036 7 N s 101 1.611293 5 C s
41 1.192237 2 N s 162 -1.073483 7 N pz
250 1.047702 11 N s 199 -0.938014 9 C pz
44 0.929063 2 N pz 105 0.874328 5 C s
Vector 48 Occ=0.000000D+00 E=-2.003707D-01
MO Center= -6.3D-02, 2.8D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.488045 2 N s 132 -1.556987 6 N s
108 -1.184358 5 C pz 14 -1.008195 1 O s
101 0.887454 5 C s 107 0.886894 5 C py
68 -0.762862 3 O s 267 -0.765467 12 H s
192 0.758825 9 C s 160 -0.680175 7 N px
Vector 49 Occ=0.000000D+00 E=-1.906989D-01
MO Center= -4.5D-01, -1.3D-02, -6.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.580727 6 N s 159 -2.526969 7 N s
196 1.684736 9 C s 107 -1.254252 5 C py
106 -0.929178 5 C px 41 -0.800579 2 N s
160 0.748166 7 N px 199 0.740588 9 C pz
133 0.717778 6 N px 108 0.686813 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.880672D-01
MO Center= 4.0D-01, 4.8D-01, 2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.359891 6 N s 159 -4.293623 7 N s
105 2.259311 5 C s 107 -1.887594 5 C py
196 -1.378981 9 C s 162 -1.294022 7 N pz
106 1.068406 5 C px 41 -0.994065 2 N s
135 -0.927644 6 N pz 161 0.907699 7 N py
Vector 51 Occ=0.000000D+00 E=-1.826230D-01
MO Center= -1.1D-01, 5.0D-06, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.801403 7 N s 196 -2.801672 9 C s
132 -2.324469 6 N s 106 1.268522 5 C px
107 1.273813 5 C py 108 -1.021243 5 C pz
199 -1.022293 9 C pz 252 -0.855343 11 N py
105 0.834316 5 C s 41 0.828264 2 N s
Vector 52 Occ=0.000000D+00 E=-1.657697D-01
MO Center= 5.5D-01, 3.9D-02, -7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.521343 2 N s 108 -2.522949 5 C pz
196 -1.940680 9 C s 68 -1.727211 3 O s
198 1.411554 9 C py 250 -1.407227 11 N s
252 -1.317257 11 N py 132 1.051993 6 N s
44 1.014300 2 N pz 107 0.760653 5 C py
Vector 53 Occ=0.000000D+00 E=-1.595368D-01
MO Center= 1.3D-01, 7.5D-02, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.934875 9 C s 108 2.757619 5 C pz
41 -2.089102 2 N s 252 -1.553177 11 N py
161 -1.337464 7 N py 68 1.253729 3 O s
106 -1.188765 5 C px 105 -1.045387 5 C s
84 -0.907670 4 H s 192 0.794604 9 C s
Vector 54 Occ=0.000000D+00 E=-1.498333D-01
MO Center= -1.6D-01, -5.0D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 1.890927 6 N py 196 -1.703353 9 C s
132 -1.630296 6 N s 43 1.527870 2 N py
250 1.481948 11 N s 14 1.472478 1 O s
267 1.385791 12 H s 44 -1.339896 2 N pz
41 -1.288413 2 N s 161 -1.243578 7 N py
Vector 55 Occ=0.000000D+00 E=-1.471432D-01
MO Center= -3.2D-01, -7.1D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.063576 7 N s 132 -3.151579 6 N s
41 2.100755 2 N s 14 -1.308252 1 O s
276 1.189409 13 H s 42 1.076819 2 N px
161 -1.062229 7 N py 44 -1.011925 2 N pz
250 -0.915779 11 N s 105 -0.891621 5 C s
Vector 56 Occ=0.000000D+00 E=-1.404688D-01
MO Center= 3.7D-01, 5.1D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.505852 5 C s 159 3.174201 7 N s
132 -2.585507 6 N s 196 -2.050124 9 C s
107 -1.831427 5 C py 199 -1.503491 9 C pz
161 -1.460071 7 N py 14 -1.365499 1 O s
176 1.258329 8 H s 198 1.180688 9 C py
Vector 57 Occ=0.000000D+00 E=-1.303849D-01
MO Center= -5.5D-01, 1.1D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.895873 2 N s 159 -2.450418 7 N s
68 -2.287483 3 O s 105 2.296524 5 C s
132 2.275063 6 N s 43 1.524625 2 N py
196 -1.511797 9 C s 135 -1.494913 6 N pz
160 1.367952 7 N px 199 -1.146247 9 C pz
Vector 58 Occ=0.000000D+00 E=-1.215370D-01
MO Center= -4.5D-01, -5.7D-02, 1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.496976 3 O s 250 -2.112557 11 N s
44 -1.965833 2 N pz 85 1.678519 4 H s
108 -1.535152 5 C pz 41 -1.483858 2 N s
84 -1.305039 4 H s 106 1.206661 5 C px
105 1.140766 5 C s 253 -1.106450 11 N pz
Vector 59 Occ=0.000000D+00 E=-1.157050D-01
MO Center= 5.7D-01, -5.9D-01, -2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.977445 12 H s 107 2.559370 5 C py
196 -2.490383 9 C s 176 -2.145502 8 H s
250 2.012526 11 N s 198 1.955729 9 C py
161 1.903637 7 N py 252 1.503077 11 N py
134 -1.377936 6 N py 43 -1.316689 2 N py
Vector 60 Occ=0.000000D+00 E=-1.106634D-01
MO Center= -1.7D-01, -2.9D-02, -3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.400503 5 C s 196 -8.166604 9 C s
250 -3.473990 11 N s 199 -3.284057 9 C pz
108 -3.177745 5 C pz 197 2.549474 9 C px
107 2.494388 5 C py 106 1.796048 5 C px
41 -1.554194 2 N s 43 -1.020902 2 N py
Vector 61 Occ=0.000000D+00 E=-1.062660D-01
MO Center= 1.5D-01, 4.4D-01, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.333392 5 C s 196 -6.187334 9 C s
108 -4.554986 5 C pz 132 -3.072026 6 N s
159 2.819894 7 N s 250 2.636273 11 N s
135 2.599591 6 N pz 106 2.417336 5 C px
199 -2.399704 9 C pz 197 2.207486 9 C px
Vector 62 Occ=0.000000D+00 E=-9.611259D-02
MO Center= 1.5D-02, -1.3D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.655615 9 C s 159 -6.595663 7 N s
108 5.824434 5 C pz 132 5.469397 6 N s
105 -5.039659 5 C s 41 -4.705811 2 N s
199 4.170975 9 C pz 106 -3.117388 5 C px
107 -2.486845 5 C py 162 -2.120668 7 N pz
Vector 63 Occ=0.000000D+00 E=-8.824735D-02
MO Center= 6.8D-02, 1.4D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.405042 9 C s 176 -3.107592 8 H s
43 -2.440449 2 N py 132 -2.443500 6 N s
161 1.867793 7 N py 159 1.813921 7 N s
133 -1.613811 6 N px 198 1.587569 9 C py
108 1.540986 5 C pz 199 1.368467 9 C pz
Vector 64 Occ=0.000000D+00 E=-8.788992D-02
MO Center= -5.1D-01, -4.8D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.848598 9 C s 41 -5.592475 2 N s
107 -5.199355 5 C py 108 3.306831 5 C pz
105 -3.244519 5 C s 252 2.772738 11 N py
132 -2.674006 6 N s 44 -2.553607 2 N pz
197 -2.504995 9 C px 162 2.289771 7 N pz
Vector 65 Occ=0.000000D+00 E=-7.789651D-02
MO Center= -6.9D-01, -8.4D-02, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.240006 7 N s 132 -4.524792 6 N s
105 -3.249124 5 C s 43 2.722204 2 N py
108 2.699964 5 C pz 107 -2.382465 5 C py
160 -2.240834 7 N px 250 1.968223 11 N s
251 -1.971028 11 N px 106 1.906342 5 C px
Vector 66 Occ=0.000000D+00 E=-6.951788D-02
MO Center= -2.6D-01, -1.9D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.611264 9 C s 250 -5.470483 11 N s
159 -5.408400 7 N s 105 4.931011 5 C s
44 3.701765 2 N pz 132 -3.253015 6 N s
68 -2.581966 3 O s 43 2.177800 2 N py
108 -2.181077 5 C pz 175 1.758236 8 H s
Vector 67 Occ=0.000000D+00 E=-6.151230D-02
MO Center= 7.7D-01, -3.7D-01, -5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.033575 9 C s 41 -7.442043 2 N s
250 -4.806762 11 N s 252 -3.369683 11 N py
267 -3.283159 12 H s 68 3.228679 3 O s
14 3.119180 1 O s 108 2.920019 5 C pz
132 -2.897046 6 N s 44 -2.869553 2 N pz
Vector 68 Occ=0.000000D+00 E=-5.641858D-02
MO Center= 2.8D-01, -1.9D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.113363 5 C s 159 -5.847213 7 N s
196 -5.854715 9 C s 41 -4.745897 2 N s
106 3.594778 5 C px 107 3.576174 5 C py
132 2.569436 6 N s 160 2.136541 7 N px
135 -2.073599 6 N pz 44 -1.952683 2 N pz
Vector 69 Occ=0.000000D+00 E=-4.764987D-02
MO Center= 3.2D-01, -7.6D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.956737 7 N s 196 -3.826975 9 C s
105 3.640052 5 C s 267 -2.828051 12 H s
41 -2.347630 2 N s 250 2.319387 11 N s
175 -2.108303 8 H s 198 -1.857601 9 C py
161 1.694946 7 N py 44 1.675653 2 N pz
Vector 70 Occ=0.000000D+00 E=-3.867485D-02
MO Center= 3.1D-01, -2.3D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.054238 5 C s 196 -14.924604 9 C s
108 -6.350903 5 C pz 159 -6.225112 7 N s
253 -4.300208 11 N pz 106 3.822622 5 C px
198 3.747706 9 C py 132 3.492085 6 N s
251 3.031636 11 N px 199 -2.738450 9 C pz
Vector 71 Occ=0.000000D+00 E=-2.581271D-02
MO Center= -3.6D-01, -7.1D-02, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.392934 5 C s 159 11.302694 7 N s
132 -10.043519 6 N s 196 -9.224943 9 C s
43 -3.785841 2 N py 253 -3.229048 11 N pz
135 3.122098 6 N pz 134 -3.084719 6 N py
162 2.943273 7 N pz 198 2.881139 9 C py
Vector 72 Occ=0.000000D+00 E=-2.090994D-02
MO Center= -6.1D-01, -4.1D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.752470 6 N s 159 -7.449479 7 N s
42 -3.492754 2 N px 41 -3.418090 2 N s
250 3.364089 11 N s 196 -3.340225 9 C s
252 3.117367 11 N py 43 -2.477375 2 N py
135 -2.182465 6 N pz 160 2.128524 7 N px
Vector 73 Occ=0.000000D+00 E=-1.855920D-02
MO Center= 2.0D-01, -4.6D-03, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.914943 2 N s 250 10.405858 11 N s
105 -10.239352 5 C s 196 5.488572 9 C s
252 -5.078504 11 N py 132 -4.677492 6 N s
107 4.639954 5 C py 198 4.205407 9 C py
266 -4.024562 12 H s 159 -3.208478 7 N s
Vector 74 Occ=0.000000D+00 E=-1.046303D-02
MO Center= -1.3D+00, 8.1D-02, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.771850 2 N s 108 -12.943360 5 C pz
196 -9.720292 9 C s 106 9.067545 5 C px
250 -8.318447 11 N s 159 7.828659 7 N s
132 -6.666065 6 N s 135 5.361348 6 N pz
105 4.726229 5 C s 133 -3.356326 6 N px
Vector 75 Occ=0.000000D+00 E=-4.222178D-03
MO Center= -4.6D-01, 1.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.569440 2 N s 159 -14.828883 7 N s
132 10.340284 6 N s 250 -6.449402 11 N s
107 5.830474 5 C py 162 -5.202424 7 N pz
108 -5.161925 5 C pz 14 -4.808297 1 O s
161 3.987724 7 N py 135 -3.717595 6 N pz
Vector 76 Occ=0.000000D+00 E= 5.459749D-03
MO Center= -1.3D-01, 8.7D-02, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.119028 7 N s 105 8.479566 5 C s
250 -6.492292 11 N s 196 -5.929740 9 C s
14 5.601944 1 O s 106 5.494633 5 C px
107 -5.377871 5 C py 43 5.255890 2 N py
108 -4.915719 5 C pz 41 -4.551140 2 N s
Vector 77 Occ=0.000000D+00 E= 1.259995D-02
MO Center= 1.2D-02, -3.4D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.935997 9 C s 107 -7.326428 5 C py
108 5.941349 5 C pz 276 -4.505577 13 H s
42 4.029834 2 N px 105 -3.890106 5 C s
162 3.458393 7 N pz 250 -3.407457 11 N s
16 -3.233066 1 O py 197 -3.089363 9 C px
Vector 78 Occ=0.000000D+00 E= 2.590056D-02
MO Center= 2.7D-01, 6.9D-01, -3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.037127 6 N s 159 -18.239463 7 N s
196 15.184228 9 C s 41 -12.185348 2 N s
105 -11.825436 5 C s 108 5.944986 5 C pz
107 -4.376101 5 C py 133 4.328353 6 N px
161 4.241770 7 N py 106 -3.927752 5 C px
Vector 79 Occ=0.000000D+00 E= 3.394413D-02
MO Center= 5.2D-01, 5.2D-01, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.988755 2 N s 196 -4.750770 9 C s
108 -4.464710 5 C pz 250 -4.255066 11 N s
105 3.959206 5 C s 159 -3.458209 7 N s
197 3.293844 9 C px 68 -2.968152 3 O s
44 2.918266 2 N pz 42 2.882948 2 N px
Vector 80 Occ=0.000000D+00 E= 3.859120D-02
MO Center= 3.7D-01, 8.9D-01, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.853936 6 N s 159 -15.149780 7 N s
135 -5.401217 6 N pz 107 -4.373707 5 C py
162 -4.327615 7 N pz 108 4.123698 5 C pz
41 -4.081341 2 N s 160 4.020612 7 N px
134 3.238497 6 N py 250 -3.124053 11 N s
Vector 81 Occ=0.000000D+00 E= 5.185814D-02
MO Center= 1.8D-01, 8.9D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.940039 6 N s 159 -12.992512 7 N s
161 8.404042 7 N py 41 -6.267065 2 N s
250 6.109352 11 N s 162 -5.481577 7 N pz
175 -4.182839 8 H s 14 4.105000 1 O s
135 -2.996052 6 N pz 176 -2.590607 8 H s
Vector 82 Occ=0.000000D+00 E= 6.210685D-02
MO Center= 3.7D-01, 6.9D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.858990 2 N s 159 8.816812 7 N s
196 -8.622540 9 C s 108 -8.215707 5 C pz
252 -7.478224 11 N py 161 -6.115384 7 N py
105 5.289066 5 C s 14 -4.965528 1 O s
266 -4.784578 12 H s 250 -3.958891 11 N s
Vector 83 Occ=0.000000D+00 E= 7.945275D-02
MO Center= 1.1D+00, 8.2D-01, -2.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 25.140954 5 C s 196 -24.068088 9 C s
132 -19.504546 6 N s 159 17.334393 7 N s
199 -9.591835 9 C pz 108 -8.188873 5 C pz
41 -7.034546 2 N s 106 6.261589 5 C px
252 5.888473 11 N py 198 5.705395 9 C py
Vector 84 Occ=0.000000D+00 E= 8.578713D-02
MO Center= 1.1D+00, 9.3D-02, -1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.628307 7 N s 132 -29.292761 6 N s
105 13.407982 5 C s 196 -13.047158 9 C s
135 7.200498 6 N pz 14 -7.079614 1 O s
162 7.040753 7 N pz 107 6.702184 5 C py
199 -6.295846 9 C pz 108 -6.098590 5 C pz
Vector 85 Occ=0.000000D+00 E= 8.824854D-02
MO Center= 1.7D-01, 1.4D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -21.934019 9 C s 105 21.107386 5 C s
14 10.718442 1 O s 108 -10.383656 5 C pz
250 -8.836978 11 N s 106 7.581543 5 C px
159 7.243564 7 N s 132 -6.758644 6 N s
252 -6.589470 11 N py 161 -5.913662 7 N py
Vector 86 Occ=0.000000D+00 E= 9.863707D-02
MO Center= -1.8D-01, -4.6D-02, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.911204 6 N s 159 -20.019536 7 N s
68 13.455824 3 O s 41 -11.273471 2 N s
196 10.292740 9 C s 105 -8.708394 5 C s
135 -7.396906 6 N pz 108 6.558638 5 C pz
162 -5.997305 7 N pz 44 -5.680014 2 N pz
Vector 87 Occ=0.000000D+00 E= 1.120170D-01
MO Center= -9.2D-01, 2.1D-01, 8.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.792540 7 N s 132 -30.251444 6 N s
41 -17.149522 2 N s 135 15.640414 6 N pz
68 14.241306 3 O s 134 -11.587943 6 N py
162 9.802840 7 N pz 160 -8.778826 7 N px
84 -8.191950 4 H s 133 -7.514382 6 N px
Vector 88 Occ=0.000000D+00 E= 1.305880D-01
MO Center= 6.5D-02, -6.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.576516 7 N s 132 15.478279 6 N s
41 -11.561683 2 N s 14 10.684096 1 O s
68 9.376749 3 O s 223 -5.502689 10 O s
196 5.207193 9 C s 105 -4.638657 5 C s
252 4.587031 11 N py 44 -4.433172 2 N pz
Vector 89 Occ=0.000000D+00 E= 1.374190D-01
MO Center= 4.9D-01, 7.7D-01, -1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.427875 7 N s 132 -19.534921 6 N s
196 -9.068505 9 C s 135 6.609311 6 N pz
105 5.891448 5 C s 175 -5.859579 8 H s
134 -5.690214 6 N py 223 5.546326 10 O s
160 -4.997870 7 N px 161 4.999834 7 N py
Vector 90 Occ=0.000000D+00 E= 1.512549D-01
MO Center= -1.0D-01, -1.0D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.904729 7 N s 132 -19.918492 6 N s
135 8.403488 6 N pz 41 6.908357 2 N s
253 -6.664130 11 N pz 68 -6.471397 3 O s
107 -5.508809 5 C py 14 5.060700 1 O s
276 -5.026570 13 H s 223 -4.882714 10 O s
Vector 91 Occ=0.000000D+00 E= 1.928037D-01
MO Center= -7.7D-01, -1.1D+00, 2.0D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.882055 7 N s 132 -8.010109 6 N s
84 -6.296640 4 H s 14 5.150268 1 O s
41 -5.161627 2 N s 250 3.792318 11 N s
276 -3.656141 13 H s 135 2.945849 6 N pz
68 2.922192 3 O s 71 2.931533 3 O pz
Vector 92 Occ=0.000000D+00 E= 2.023268D-01
MO Center= -6.1D-01, -2.0D+00, 1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 4.932526 13 H s 68 4.780675 3 O s
84 -3.521036 4 H s 196 -3.351320 9 C s
250 -2.823144 11 N s 108 -2.405464 5 C pz
44 -2.237996 2 N pz 41 -2.169971 2 N s
252 2.105216 11 N py 16 1.852247 1 O py
Vector 93 Occ=0.000000D+00 E= 2.421242D-01
MO Center= -4.8D-02, -6.3D-01, 1.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.950130 11 N s 132 10.471596 6 N s
159 -9.992781 7 N s 266 -5.895214 12 H s
41 -5.362961 2 N s 135 -5.286512 6 N pz
14 4.826129 1 O s 105 -4.352900 5 C s
162 -3.535477 7 N pz 43 3.463545 2 N py
Vector 94 Occ=0.000000D+00 E= 2.531252D-01
MO Center= -1.0D-01, 1.7D-02, 2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.005595 2 N s 159 -7.117251 7 N s
68 -5.131688 3 O s 132 4.919334 6 N s
103 3.604949 5 C py 135 -3.469888 6 N pz
134 3.350522 6 N py 162 -3.131868 7 N pz
161 2.494815 7 N py 175 -2.501113 8 H s
Vector 95 Occ=0.000000D+00 E= 2.660532D-01
MO Center= 6.4D-02, 1.5D-01, -6.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.405806 9 C s 41 -5.746192 2 N s
108 4.542364 5 C pz 159 4.476368 7 N s
105 -3.170113 5 C s 68 2.861291 3 O s
175 -2.807132 8 H s 44 -2.441790 2 N pz
101 2.449077 5 C s 132 -2.408396 6 N s
Vector 96 Occ=0.000000D+00 E= 2.698015D-01
MO Center= 5.1D-02, -7.2D-02, -4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.827966 2 N s 68 -12.309973 3 O s
44 6.398895 2 N pz 43 4.566168 2 N py
196 -3.861804 9 C s 108 -3.520500 5 C pz
159 3.346275 7 N s 132 -3.271509 6 N s
105 2.622466 5 C s 134 2.627862 6 N py
Vector 97 Occ=0.000000D+00 E= 2.716718D-01
MO Center= -1.7D-01, 8.3D-01, -6.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.469916 6 N s 41 -7.819970 2 N s
175 -6.214996 8 H s 252 6.129698 11 N py
107 -5.600426 5 C py 108 5.067623 5 C pz
223 -3.996268 10 O s 161 3.877665 7 N py
266 3.307480 12 H s 105 -3.281230 5 C s
Vector 98 Occ=0.000000D+00 E= 2.865617D-01
MO Center= 1.2D-01, 3.5D-01, -5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.649471 5 C s 250 -9.615552 11 N s
161 7.735899 7 N py 175 -6.398487 8 H s
266 4.988942 12 H s 108 -4.888886 5 C pz
196 -4.247625 9 C s 106 3.882794 5 C px
246 -3.350901 11 N s 223 3.282718 10 O s
Vector 99 Occ=0.000000D+00 E= 2.975516D-01
MO Center= 3.1D-01, -6.9D-02, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.705298 6 N s 159 -7.999047 7 N s
196 4.062298 9 C s 105 -3.727906 5 C s
108 3.711027 5 C pz 135 -2.751611 6 N pz
106 -2.487022 5 C px 253 -2.260173 11 N pz
42 2.143922 2 N px 133 1.970668 6 N px
Vector 100 Occ=0.000000D+00 E= 3.151812D-01
MO Center= 6.3D-01, 1.5D-01, -8.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.606308 7 N s 41 12.745533 2 N s
132 6.441360 6 N s 68 -6.219861 3 O s
251 5.175826 11 N px 253 -5.072303 11 N pz
266 -5.079035 12 H s 198 4.282256 9 C py
42 3.963680 2 N px 192 3.865098 9 C s
Vector 101 Occ=0.000000D+00 E= 3.242061D-01
MO Center= -4.5D-01, -5.9D-01, 9.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.474579 2 N s 159 8.031211 7 N s
101 -7.458243 5 C s 250 -4.663354 11 N s
108 -4.385710 5 C pz 104 -3.995233 5 C pz
84 -3.401594 4 H s 14 -3.327383 1 O s
37 3.327472 2 N s 42 3.262073 2 N px
Vector 102 Occ=0.000000D+00 E= 3.337812D-01
MO Center= -1.7D-01, 1.7D-01, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.362481 7 N s 101 5.411282 5 C s
41 4.322257 2 N s 68 -4.132459 3 O s
132 -4.071508 6 N s 250 -3.658428 11 N s
134 -3.145497 6 N py 162 3.056790 7 N pz
104 -2.890483 5 C pz 102 2.832786 5 C px
Vector 103 Occ=0.000000D+00 E= 3.379723D-01
MO Center= 1.7D-01, 9.1D-01, -7.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.424368 7 N s 132 -4.992874 6 N s
41 -3.290357 2 N s 160 -3.049360 7 N px
135 2.987497 6 N pz 42 -2.324284 2 N px
134 -1.996856 6 N py 101 1.860382 5 C s
43 1.796081 2 N py 106 1.802503 5 C px
Vector 104 Occ=0.000000D+00 E= 3.514829D-01
MO Center= -6.4D-02, 3.4D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.049445 11 N s 198 3.831802 9 C py
162 3.553323 7 N pz 101 -3.293152 5 C s
194 3.304903 9 C py 160 -2.992327 7 N px
14 2.892994 1 O s 253 -2.820867 11 N pz
252 2.599867 11 N py 195 -2.399064 9 C pz
Vector 105 Occ=0.000000D+00 E= 3.705620D-01
MO Center= -2.8D-01, 3.1D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.324872 2 N s 196 -8.901821 9 C s
108 -5.847415 5 C pz 68 -5.082043 3 O s
101 -4.616159 5 C s 107 4.120076 5 C py
105 3.880732 5 C s 192 3.741453 9 C s
162 -3.481694 7 N pz 106 3.342835 5 C px
Vector 106 Occ=0.000000D+00 E= 3.818260D-01
MO Center= 1.3D-01, 3.6D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.874342 7 N s 105 11.456402 5 C s
132 -10.537344 6 N s 250 -10.000223 11 N s
196 -7.655611 9 C s 108 -5.642322 5 C pz
101 4.997297 5 C s 106 4.534251 5 C px
194 -4.110049 9 C py 223 3.823474 10 O s
Vector 107 Occ=0.000000D+00 E= 4.072351D-01
MO Center= 1.1D-01, 1.2D-01, 1.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.345542 6 N s 101 -4.549245 5 C s
41 -4.272012 2 N s 128 3.913503 6 N s
159 -3.008303 7 N s 103 -2.724585 5 C py
105 2.566921 5 C s 192 2.239258 9 C s
42 -2.165168 2 N px 108 -2.156530 5 C pz
Vector 108 Occ=0.000000D+00 E= 4.267373D-01
MO Center= -4.2D-01, 1.2D-01, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.531030 2 N s 132 -4.916616 6 N s
159 4.368005 7 N s 196 -2.948724 9 C s
107 2.613994 5 C py 68 -2.254234 3 O s
42 2.155877 2 N px 128 -2.143333 6 N s
71 2.080065 3 O pz 155 1.958235 7 N s
Vector 109 Occ=0.000000D+00 E= 4.314423D-01
MO Center= -2.4D-01, -2.0D-01, 5.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.385328 2 N s 250 -7.974513 11 N s
14 -5.164109 1 O s 252 -4.471825 11 N py
161 -4.365353 7 N py 223 4.184519 10 O s
159 -4.097893 7 N s 68 -3.652979 3 O s
175 3.644952 8 H s 246 -3.402037 11 N s
Vector 110 Occ=0.000000D+00 E= 4.339851D-01
MO Center= -2.9D-02, 4.3D-01, -1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.841248 5 C s 196 -11.378843 9 C s
132 -11.199615 6 N s 159 8.945267 7 N s
108 -5.960613 5 C pz 223 5.440244 10 O s
101 4.865018 5 C s 192 -4.502386 9 C s
14 4.456637 1 O s 135 4.314463 6 N pz
Vector 111 Occ=0.000000D+00 E= 4.434923D-01
MO Center= -2.2D-01, 4.6D-01, 1.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.896635 2 N s 105 -9.945839 5 C s
196 8.649168 9 C s 106 -4.884572 5 C px
42 4.458275 2 N px 161 -4.227818 7 N py
14 -4.093800 1 O s 223 -3.981557 10 O s
68 -3.783629 3 O s 175 3.201807 8 H s
Vector 112 Occ=0.000000D+00 E= 4.635083D-01
MO Center= 2.0D-01, 1.8D-01, -5.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.701802 9 C s 101 10.422676 5 C s
250 -7.027261 11 N s 252 -6.123299 11 N py
103 5.026413 5 C py 196 4.943116 9 C s
223 -4.855574 10 O s 104 -4.576814 5 C pz
132 -4.171275 6 N s 266 -4.010525 12 H s
Vector 113 Occ=0.000000D+00 E= 4.696580D-01
MO Center= -1.3D-01, 2.3D-02, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.394352 6 N s 159 -9.895709 7 N s
135 -5.935594 6 N pz 41 -5.275781 2 N s
196 4.933821 9 C s 252 -4.553830 11 N py
108 4.358863 5 C pz 101 3.929543 5 C s
161 -3.861803 7 N py 175 3.641836 8 H s
Vector 114 Occ=0.000000D+00 E= 4.848877D-01
MO Center= -1.5D-01, 6.1D-02, 3.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.336748 2 N s 192 -5.481076 9 C s
105 -4.794323 5 C s 101 -4.095569 5 C s
68 -3.717431 3 O s 159 -3.489639 7 N s
223 3.274816 10 O s 43 2.188795 2 N py
14 2.025123 1 O s 37 1.822376 2 N s
Vector 115 Occ=0.000000D+00 E= 5.208588D-01
MO Center= -6.3D-03, 1.0D-01, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.974012 2 N s 196 -7.131488 9 C s
105 5.338549 5 C s 223 -5.026495 10 O s
14 -4.188459 1 O s 159 3.646908 7 N s
195 -3.516411 9 C pz 101 3.451120 5 C s
134 3.383290 6 N py 108 -3.244080 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.275272D-01
MO Center= -6.7D-01, -5.8D-01, 6.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.692582 2 N s 132 -8.070396 6 N s
196 -6.178636 9 C s 107 5.166950 5 C py
103 5.104909 5 C py 108 -4.555131 5 C pz
104 -4.017545 5 C pz 128 -3.304763 6 N s
155 2.831165 7 N s 106 2.751773 5 C px
Vector 117 Occ=0.000000D+00 E= 5.329915D-01
MO Center= -2.7D-01, -1.9D-01, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.331195 2 N s 250 -7.944277 11 N s
159 -7.332983 7 N s 192 6.794025 9 C s
14 -6.671765 1 O s 68 -4.517081 3 O s
157 3.927898 7 N py 196 3.866259 9 C s
195 3.665280 9 C pz 248 -3.633311 11 N py
Vector 118 Occ=0.000000D+00 E= 5.382267D-01
MO Center= 1.1D-01, 6.1D-02, -3.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.521863 7 N s 132 19.951641 6 N s
105 -12.554190 5 C s 196 12.442980 9 C s
192 6.126258 9 C s 41 4.799397 2 N s
194 4.581084 9 C py 223 -4.485998 10 O s
162 -3.843945 7 N pz 135 -3.812058 6 N pz
Vector 119 Occ=0.000000D+00 E= 5.576149D-01
MO Center= 2.3D-01, 2.9D-01, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.934702 2 N s 132 -3.901192 6 N s
68 -1.835533 3 O s 159 1.786587 7 N s
101 -1.763996 5 C s 103 1.580105 5 C py
104 -1.540237 5 C pz 135 1.481327 6 N pz
161 1.455192 7 N py 192 1.449887 9 C s
Vector 120 Occ=0.000000D+00 E= 5.900571D-01
MO Center= 9.7D-02, -7.4D-04, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.595630 6 N s 159 -14.987415 7 N s
101 -5.986861 5 C s 196 5.623113 9 C s
105 -5.194178 5 C s 155 4.593177 7 N s
41 4.127247 2 N s 135 -4.140866 6 N pz
162 -3.839867 7 N pz 250 -3.399633 11 N s
Vector 121 Occ=0.000000D+00 E= 5.946202D-01
MO Center= -2.5D-01, -6.6D-01, 9.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.649793 5 C s 223 3.619137 10 O s
104 3.594694 5 C pz 132 -3.290869 6 N s
41 -3.069526 2 N s 196 -2.890227 9 C s
102 -2.820059 5 C px 39 -2.676899 2 N py
246 2.532760 11 N s 266 2.292370 12 H s
Vector 122 Occ=0.000000D+00 E= 6.032019D-01
MO Center= -2.4D-01, -5.4D-01, 7.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.672997 7 N s 132 -9.602802 6 N s
135 3.477777 6 N pz 134 -2.671422 6 N py
68 2.564555 3 O s 162 2.458168 7 N pz
107 2.269977 5 C py 160 -2.167651 7 N px
41 -2.133098 2 N s 103 2.089329 5 C py
Vector 123 Occ=0.000000D+00 E= 6.208828D-01
MO Center= -5.2D-01, -4.3D-01, 4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.244944 2 N s 105 -6.142567 5 C s
132 4.383077 6 N s 246 -3.655592 11 N s
14 -3.336133 1 O s 40 3.149800 2 N pz
196 2.950519 9 C s 103 -2.796377 5 C py
252 -2.763233 11 N py 250 -2.652839 11 N s
Vector 124 Occ=0.000000D+00 E= 6.584126D-01
MO Center= 3.0D-01, 4.9D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.615630 6 N s 250 -6.492578 11 N s
155 -6.370948 7 N s 252 -5.265610 11 N py
195 3.985176 9 C pz 41 3.765845 2 N s
161 -3.603283 7 N py 193 -3.563749 9 C px
266 -3.540742 12 H s 159 -3.399576 7 N s
Vector 125 Occ=0.000000D+00 E= 6.651320D-01
MO Center= 8.5D-02, 5.3D-01, -5.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.945141 6 N s 159 -13.410893 7 N s
41 -9.821423 2 N s 196 8.141967 9 C s
192 7.934491 9 C s 105 -5.257827 5 C s
246 -4.479199 11 N s 103 -4.445255 5 C py
128 4.052935 6 N s 108 3.909408 5 C pz
Vector 126 Occ=0.000000D+00 E= 6.841518D-01
MO Center= 2.7D-01, 3.1D-01, -6.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.595366 11 N s 155 3.511188 7 N s
195 -3.429485 9 C pz 252 3.172882 11 N py
192 -3.097414 9 C s 223 -2.247798 10 O s
132 -2.185080 6 N s 39 1.760514 2 N py
246 1.622245 11 N s 14 1.552947 1 O s
Vector 127 Occ=0.000000D+00 E= 6.895195D-01
MO Center= 8.0D-02, 1.7D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.257631 11 N s 101 -6.769962 5 C s
196 -6.386450 9 C s 132 5.939552 6 N s
161 -4.992881 7 N py 159 -4.884945 7 N s
41 4.437910 2 N s 175 4.146674 8 H s
192 -4.064115 9 C s 105 3.250327 5 C s
Vector 128 Occ=0.000000D+00 E= 7.211668D-01
MO Center= -2.4D-01, -4.5D-02, 5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.170097 6 N s 159 -12.834508 7 N s
196 6.576189 9 C s 105 -6.307509 5 C s
103 -4.881716 5 C py 41 -4.836645 2 N s
161 4.338875 7 N py 246 -4.123184 11 N s
155 2.730662 7 N s 102 2.423453 5 C px
Vector 129 Occ=0.000000D+00 E= 7.409387D-01
MO Center= -2.8D-01, 4.5D-02, 7.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.530938 7 N s 132 -11.865239 6 N s
196 -8.079372 9 C s 105 7.297240 5 C s
155 -5.722403 7 N s 250 -4.282969 11 N s
108 -4.139753 5 C pz 161 -3.968159 7 N py
162 3.811192 7 N pz 135 3.708243 6 N pz
Vector 130 Occ=0.000000D+00 E= 7.498242D-01
MO Center= -1.3D-01, -1.7D-01, 6.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.931206 7 N s 132 10.534853 6 N s
135 -4.320717 6 N pz 162 -2.778178 7 N pz
160 2.552247 7 N px 134 2.285563 6 N py
64 2.063327 3 O s 246 -2.071459 11 N s
194 -2.043776 9 C py 253 1.890576 11 N pz
Vector 131 Occ=0.000000D+00 E= 7.620934D-01
MO Center= -3.3D-01, -1.4D-01, 9.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.510942 11 N s 132 2.432806 6 N s
159 -2.163677 7 N s 192 -2.037124 9 C s
107 -2.010138 5 C py 135 -1.904135 6 N pz
101 1.819283 5 C s 134 1.679605 6 N py
68 -1.662876 3 O s 253 -1.662517 11 N pz
Vector 132 Occ=0.000000D+00 E= 7.672644D-01
MO Center= -2.6D-01, -2.6D-01, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.722487 7 N s 41 4.317330 2 N s
196 -3.615784 9 C s 107 3.285044 5 C py
108 -2.655370 5 C pz 250 2.401649 11 N s
68 -2.342955 3 O s 70 2.054319 3 O py
103 1.994183 5 C py 105 1.898491 5 C s
Vector 133 Occ=0.000000D+00 E= 7.925143D-01
MO Center= 7.9D-02, -2.0D-01, 2.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.573594 9 C s 14 -3.662788 1 O s
105 -3.561491 5 C s 159 2.480763 7 N s
192 2.451944 9 C s 108 2.176088 5 C pz
68 -2.146184 3 O s 37 2.082803 2 N s
198 -2.063414 9 C py 106 -1.853964 5 C px
Vector 134 Occ=0.000000D+00 E= 7.943179D-01
MO Center= 6.6D-01, 3.4D-01, -9.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.420930 2 N s 101 -2.386165 5 C s
159 -1.759848 7 N s 220 1.498652 10 O px
39 1.281461 2 N py 223 -1.220234 10 O s
197 1.123146 9 C px 42 1.036140 2 N px
195 -1.039534 9 C pz 104 -1.011786 5 C pz
Vector 135 Occ=0.000000D+00 E= 8.133033D-01
MO Center= 5.0D-01, 2.5D-01, -8.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.231843 9 C s 105 4.137633 5 C s
223 -3.804363 10 O s 37 3.189242 2 N s
246 -2.974421 11 N s 219 -2.952515 10 O s
104 -2.697040 5 C pz 102 2.660048 5 C px
222 -2.625425 10 O pz 101 -2.517106 5 C s
Vector 136 Occ=0.000000D+00 E= 8.193903D-01
MO Center= 8.1D-01, 3.0D-01, -9.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.426147 9 C s 41 5.021038 2 N s
105 4.144208 5 C s 223 -3.934440 10 O s
250 -3.446365 11 N s 246 -3.330684 11 N s
219 -3.013669 10 O s 132 2.882868 6 N s
108 -2.508694 5 C pz 104 -2.478075 5 C pz
Vector 137 Occ=0.000000D+00 E= 8.436719D-01
MO Center= 1.3D-01, 2.5D-01, -4.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.608358 10 O s 192 -2.951137 9 C s
105 -2.651253 5 C s 219 2.401694 10 O s
68 -2.310522 3 O s 195 2.297348 9 C pz
196 2.148531 9 C s 222 2.041804 10 O pz
250 -2.050067 11 N s 199 2.013115 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.575203D-01
MO Center= 9.1D-01, 5.3D-01, -1.5D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.640384 5 C s 196 -5.495701 9 C s
192 3.198176 9 C s 108 -2.998755 5 C pz
198 2.995902 9 C py 132 -2.864804 6 N s
246 -2.820622 11 N s 103 -2.476976 5 C py
14 -2.278209 1 O s 199 -2.052741 9 C pz
Vector 139 Occ=0.000000D+00 E= 8.780918D-01
MO Center= -1.8D-01, 1.2D-02, 2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.636474 5 C s 132 3.859367 6 N s
250 -3.341723 11 N s 104 -2.888265 5 C pz
68 -2.731971 3 O s 192 -2.618944 9 C s
159 -2.559298 7 N s 249 -2.233668 11 N pz
247 2.095252 11 N px 41 2.074106 2 N s
Vector 140 Occ=0.000000D+00 E= 8.946992D-01
MO Center= 2.1D-01, -3.2D-01, 8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.195869 2 N s 14 -6.111878 1 O s
101 -5.681380 5 C s 37 5.504442 2 N s
68 -5.500375 3 O s 246 4.107106 11 N s
250 3.126546 11 N s 249 2.495550 11 N pz
252 -2.464921 11 N py 102 -2.237838 5 C px
Vector 141 Occ=0.000000D+00 E= 9.100802D-01
MO Center= 1.3D-01, 6.6D-01, -5.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.221050 6 N s 155 -8.030301 7 N s
132 -7.242521 6 N s 192 7.074828 9 C s
103 -6.790327 5 C py 101 -6.098161 5 C s
196 -5.919704 9 C s 105 5.276477 5 C s
159 5.184055 7 N s 41 5.093253 2 N s
Vector 142 Occ=0.000000D+00 E= 9.222430D-01
MO Center= -2.8D-02, -3.6D-01, 1.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.843369 7 N s 192 -7.185467 9 C s
246 4.985330 11 N s 132 -4.959638 6 N s
14 4.055715 1 O s 41 -3.591838 2 N s
196 -3.410984 9 C s 195 -2.399161 9 C pz
157 -2.346576 7 N py 104 2.284100 5 C pz
Vector 143 Occ=0.000000D+00 E= 9.480730D-01
MO Center= -6.3D-02, -4.4D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.686998 5 C s 246 -3.439441 11 N s
104 -3.358167 5 C pz 194 3.151916 9 C py
128 -2.757057 6 N s 192 2.601754 9 C s
41 -2.579947 2 N s 158 2.580202 7 N pz
102 2.564607 5 C px 159 -2.538347 7 N s
Vector 144 Occ=0.000000D+00 E= 9.766830D-01
MO Center= 2.8D-01, -6.4D-02, -6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.376666 9 C py 101 6.518122 5 C s
128 -5.643970 6 N s 249 -5.260601 11 N pz
192 -4.843503 9 C s 246 3.966566 11 N s
158 3.852030 7 N pz 132 -3.776029 6 N s
247 3.597603 11 N px 253 -3.098679 11 N pz
Vector 145 Occ=0.000000D+00 E= 1.009234D+00
MO Center= -1.5D-01, -2.6D-01, 5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.862838 2 N s 68 -6.073468 3 O s
192 3.867843 9 C s 159 3.307568 7 N s
132 -3.142900 6 N s 14 -2.961632 1 O s
128 2.406380 6 N s 71 2.346926 3 O pz
40 2.218444 2 N pz 155 -2.187850 7 N s
Vector 146 Occ=0.000000D+00 E= 1.029762D+00
MO Center= -4.1D-01, 1.6D-01, 9.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.563017 6 N s 159 -4.412460 7 N s
192 -4.022971 9 C s 84 3.819911 4 H s
37 3.413310 2 N s 155 -3.350745 7 N s
175 3.347979 8 H s 249 -2.896031 11 N pz
14 -2.729090 1 O s 68 -2.678891 3 O s
Vector 147 Occ=0.000000D+00 E= 1.033295D+00
MO Center= -2.4D-01, -1.3D+00, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.015330 2 N s 276 -3.765576 13 H s
10 2.356423 1 O s 196 2.270466 9 C s
42 2.058972 2 N px 108 1.752963 5 C pz
16 -1.667675 1 O py 68 -1.523740 3 O s
105 -1.521445 5 C s 282 -1.393119 13 H py
Vector 148 Occ=0.000000D+00 E= 1.045232D+00
MO Center= 3.6D-01, 1.3D-01, -7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.166752 7 N s 246 -7.151855 11 N s
250 -6.602732 11 N s 266 5.257291 12 H s
132 -5.021360 6 N s 194 -4.475161 9 C py
14 -4.201745 1 O s 175 -3.562814 8 H s
128 3.173956 6 N s 105 3.154830 5 C s
Vector 149 Occ=0.000000D+00 E= 1.071046D+00
MO Center= -3.2D-01, -8.6D-02, 6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.326629 7 N s 132 -13.712825 6 N s
192 -8.102502 9 C s 101 7.726514 5 C s
68 4.920696 3 O s 135 4.735345 6 N pz
196 -4.419115 9 C s 41 -3.970671 2 N s
162 3.768810 7 N pz 105 3.742696 5 C s
Vector 150 Occ=0.000000D+00 E= 1.079816D+00
MO Center= 6.2D-01, 6.1D-01, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.060422 11 N s 246 4.814348 11 N s
101 -4.142511 5 C s 128 3.961166 6 N s
158 -3.303572 7 N pz 105 -3.045189 5 C s
252 2.728475 11 N py 41 -2.667217 2 N s
249 2.543112 11 N pz 156 2.443271 7 N px
Vector 151 Occ=0.000000D+00 E= 1.125043D+00
MO Center= -1.6D-01, 5.1D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.335530 9 C s 41 2.275783 2 N s
14 -1.581113 1 O s 37 -1.573081 2 N s
159 -1.527948 7 N s 196 -1.496471 9 C s
102 -1.414312 5 C px 108 -1.309661 5 C pz
248 -1.299948 11 N py 249 1.192494 11 N pz
Vector 152 Occ=0.000000D+00 E= 1.165779D+00
MO Center= 3.6D-01, 5.9D-01, -8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.154556 2 N s 101 -4.348221 5 C s
175 4.258639 8 H s 14 -3.865525 1 O s
132 -3.385681 6 N s 161 -2.995683 7 N py
219 2.785542 10 O s 128 -2.737692 6 N s
266 2.620876 12 H s 157 -2.540426 7 N py
Vector 153 Occ=0.000000D+00 E= 1.191848D+00
MO Center= -2.2D-01, -5.4D-02, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.563258 2 N s 68 -4.953446 3 O s
132 -4.791135 6 N s 159 4.450884 7 N s
196 -4.309328 9 C s 194 -3.890195 9 C py
105 3.719033 5 C s 161 -3.442418 7 N py
248 -3.219090 11 N py 157 -3.075657 7 N py
Vector 154 Occ=0.000000D+00 E= 1.205394D+00
MO Center= -4.1D-01, -1.3D+00, 8.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.581099 1 O s 132 5.039145 6 N s
159 -4.776603 7 N s 68 -4.503921 3 O s
43 3.543238 2 N py 10 -3.491777 1 O s
276 -3.376487 13 H s 101 -3.120536 5 C s
64 2.436892 3 O s 192 2.176862 9 C s
Vector 155 Occ=0.000000D+00 E= 1.233827D+00
MO Center= -9.5D-02, 4.7D-02, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.638840 2 N s 68 -6.267387 3 O s
14 -5.611511 1 O s 132 -3.273886 6 N s
159 2.917464 7 N s 44 2.421536 2 N pz
10 2.261519 1 O s 101 2.129597 5 C s
196 -2.095378 9 C s 42 1.769100 2 N px
Vector 156 Occ=0.000000D+00 E= 1.237655D+00
MO Center= -4.7D-02, -7.8D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.041744 2 N s 192 6.023057 9 C s
14 -5.251088 1 O s 248 -4.844562 11 N py
37 3.988185 2 N s 101 -3.438362 5 C s
266 -3.153843 12 H s 252 -3.021508 11 N py
246 -2.967697 11 N s 194 -2.752682 9 C py
Vector 157 Occ=0.000000D+00 E= 1.259421D+00
MO Center= -3.7D-01, 2.0D-01, 4.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.089134 3 O s 132 4.973273 6 N s
159 -4.843377 7 N s 41 -4.772668 2 N s
64 -4.458478 3 O s 105 -3.228756 5 C s
44 -2.797667 2 N pz 157 -2.739874 7 N py
196 2.736124 9 C s 135 -2.451864 6 N pz
Vector 158 Occ=0.000000D+00 E= 1.293744D+00
MO Center= 2.0D-01, 3.4D-01, -4.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.864037 9 C s 41 -3.086630 2 N s
157 2.878175 7 N py 155 -2.827348 7 N s
101 2.811738 5 C s 196 2.700757 9 C s
219 -2.469096 10 O s 37 -2.332715 2 N s
105 -1.846837 5 C s 175 -1.744221 8 H s
Vector 159 Occ=0.000000D+00 E= 1.324976D+00
MO Center= 7.1D-02, 4.1D-01, -1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.264512 2 N s 68 -5.958718 3 O s
105 -4.144754 5 C s 14 -4.095088 1 O s
196 3.971504 9 C s 155 3.821651 7 N s
246 -2.478157 11 N s 161 -2.415502 7 N py
175 2.322282 8 H s 102 2.142686 5 C px
Vector 160 Occ=0.000000D+00 E= 1.336412D+00
MO Center= -7.3D-02, 3.4D-02, 2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.847601 5 C s 37 4.524169 2 N s
40 -3.471767 2 N pz 104 -3.370421 5 C pz
41 3.215795 2 N s 64 2.099029 3 O s
103 2.095154 5 C py 105 -1.870793 5 C s
192 1.814915 9 C s 102 1.618175 5 C px
Vector 161 Occ=0.000000D+00 E= 1.349202D+00
MO Center= 1.8D-01, 2.0D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.635543 5 C s 195 4.909275 9 C pz
132 -4.488113 6 N s 219 4.173850 10 O s
105 4.078736 5 C s 248 -4.092370 11 N py
157 3.983489 7 N py 159 3.884574 7 N s
193 -3.866983 9 C px 155 -3.438587 7 N s
Vector 162 Occ=0.000000D+00 E= 1.370619D+00
MO Center= 3.2D-01, 2.8D-01, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.417599 9 C s 219 -6.514787 10 O s
103 4.353413 5 C py 41 4.321220 2 N s
128 -3.992303 6 N s 195 -3.729965 9 C pz
14 -3.371718 1 O s 37 3.286450 2 N s
107 2.598306 5 C py 193 2.587406 9 C px
Vector 163 Occ=0.000000D+00 E= 1.399742D+00
MO Center= -1.8D-01, -1.1D-02, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.871070 2 N s 104 -7.714603 5 C pz
192 7.695810 9 C s 246 -5.008964 11 N s
102 4.979018 5 C px 159 -4.280601 7 N s
219 -4.035963 10 O s 132 3.981105 6 N s
196 3.812362 9 C s 41 3.552449 2 N s
Vector 164 Occ=0.000000D+00 E= 1.409213D+00
MO Center= 1.0D-01, 4.0D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.929565 5 C s 128 -6.038399 6 N s
252 -3.558753 11 N py 250 -3.247370 11 N s
192 3.129320 9 C s 246 -3.132150 11 N s
37 -3.000658 2 N s 266 -2.988240 12 H s
248 -2.783567 11 N py 158 2.702436 7 N pz
Vector 165 Occ=0.000000D+00 E= 1.439209D+00
MO Center= -4.7D-01, -9.6D-01, 1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.512180 2 N s 14 5.165327 1 O s
192 -3.616065 9 C s 68 2.871168 3 O s
39 2.532881 2 N py 246 2.073384 11 N s
64 -1.883104 3 O s 219 1.798568 10 O s
128 1.645372 6 N s 104 -1.634510 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.465121D+00
MO Center= -2.6D-01, -4.2D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.323586 5 C s 128 -6.443483 6 N s
246 -4.997784 11 N s 192 4.094564 9 C s
41 -3.736920 2 N s 155 3.729958 7 N s
37 -3.360688 2 N s 131 2.628876 6 N pz
132 2.483344 6 N s 219 -2.447060 10 O s
Vector 167 Occ=0.000000D+00 E= 1.501585D+00
MO Center= 1.9D-01, -2.2D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.913256 9 C s 128 4.991161 6 N s
195 4.902088 9 C pz 155 -4.185624 7 N s
41 4.088356 2 N s 157 3.742217 7 N py
246 -3.696940 11 N s 101 -3.173296 5 C s
193 -3.082339 9 C px 250 -2.950010 11 N s
Vector 168 Occ=0.000000D+00 E= 1.520833D+00
MO Center= -3.4D-03, 5.8D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -8.202841 6 N s 41 7.796880 2 N s
155 7.027347 7 N s 159 -6.823947 7 N s
246 4.534615 11 N s 265 -4.260515 12 H s
37 3.905617 2 N s 103 3.861559 5 C py
131 3.682747 6 N pz 132 3.618087 6 N s
Vector 169 Occ=0.000000D+00 E= 1.566103D+00
MO Center= -1.1D-01, -3.1D-02, 1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.316436 6 N s 101 -5.942040 5 C s
41 4.358843 2 N s 132 3.929609 6 N s
103 -3.618334 5 C py 155 -3.409874 7 N s
105 -3.106999 5 C s 159 -2.953638 7 N s
130 -2.503969 6 N py 157 2.246968 7 N py
Vector 170 Occ=0.000000D+00 E= 1.598142D+00
MO Center= 2.3D-01, 5.9D-01, -6.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -10.639038 9 C s 155 9.787281 7 N s
246 8.465094 11 N s 101 -8.275551 5 C s
252 3.991475 11 N py 195 -3.815286 9 C pz
250 3.434661 11 N s 248 3.085756 11 N py
266 3.015357 12 H s 37 2.646073 2 N s
Vector 171 Occ=0.000000D+00 E= 1.618218D+00
MO Center= 6.4D-02, -1.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.433463 6 N s 159 -9.121078 7 N s
103 -4.575625 5 C py 41 -4.269816 2 N s
194 3.307986 9 C py 130 -3.133308 6 N py
158 2.746452 7 N pz 249 -2.725898 11 N pz
196 2.679557 9 C s 135 -2.655128 6 N pz
Vector 172 Occ=0.000000D+00 E= 1.646184D+00
MO Center= -3.8D-01, -8.2D-01, 8.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.227020 5 C s 37 -3.901998 2 N s
132 -3.461639 6 N s 128 -3.158078 6 N s
159 2.437685 7 N s 265 2.200912 12 H s
10 2.072379 1 O s 250 1.827359 11 N s
130 1.766673 6 N py 103 1.650492 5 C py
Vector 173 Occ=0.000000D+00 E= 1.657132D+00
MO Center= -2.3D-01, 3.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.713218 7 N s 132 -10.951831 6 N s
155 -10.228654 7 N s 246 9.228817 11 N s
128 8.139584 6 N s 101 -5.803146 5 C s
131 -3.949217 6 N pz 265 -3.788542 12 H s
135 3.720160 6 N pz 162 3.562887 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.678975D+00
MO Center= -2.6D-01, -4.8D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.074118 11 N s 192 -7.983684 9 C s
128 -5.675940 6 N s 195 -4.638057 9 C pz
103 4.611639 5 C py 155 4.464825 7 N s
132 -4.150187 6 N s 250 3.926374 11 N s
41 3.670516 2 N s 157 -3.425462 7 N py
Vector 175 Occ=0.000000D+00 E= 1.757783D+00
MO Center= 8.0D-02, 8.3D-01, -6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.822656 6 N s 246 4.531699 11 N s
155 -4.369489 7 N s 196 -4.111374 9 C s
101 -3.607020 5 C s 41 3.402499 2 N s
161 -2.864488 7 N py 192 -2.793378 9 C s
130 -2.757910 6 N py 174 2.713561 8 H s
Vector 176 Occ=0.000000D+00 E= 1.763221D+00
MO Center= 8.9D-01, 6.7D-01, -1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.278643 11 N s 101 -2.475398 5 C s
192 -2.114630 9 C s 195 -1.945891 9 C pz
193 1.554704 9 C px 250 1.510570 11 N s
223 -1.479152 10 O s 248 1.268028 11 N py
41 1.241461 2 N s 174 1.240249 8 H s
Vector 177 Occ=0.000000D+00 E= 1.801215D+00
MO Center= -2.1D-01, 1.7D-02, 2.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.284272 7 N s 128 -5.585688 6 N s
103 4.469769 5 C py 174 -4.068560 8 H s
104 -2.725499 5 C pz 37 2.707087 2 N s
41 2.272340 2 N s 40 -2.219683 2 N pz
132 -2.140509 6 N s 107 2.053416 5 C py
Vector 178 Occ=0.000000D+00 E= 1.867222D+00
MO Center= -6.6D-02, -2.0D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.011720 5 C s 250 -4.575298 11 N s
248 -2.735071 11 N py 265 -2.713966 12 H s
64 -2.623113 3 O s 195 2.434392 9 C pz
219 2.393025 10 O s 105 2.339801 5 C s
246 -1.882409 11 N s 128 -1.687165 6 N s
Vector 179 Occ=0.000000D+00 E= 1.882040D+00
MO Center= -4.9D-01, -7.4D-01, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.831433 5 C s 64 4.174967 3 O s
101 3.786611 5 C s 10 -3.618776 1 O s
37 -3.519607 2 N s 196 -3.536020 9 C s
41 -3.438112 2 N s 83 -2.737402 4 H s
159 2.653282 7 N s 275 2.394099 13 H s
Vector 180 Occ=0.000000D+00 E= 1.912610D+00
MO Center= 8.9D-03, -7.3D-01, 3.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.083699 11 N s 265 -4.740242 12 H s
128 -4.139331 6 N s 275 -4.054340 13 H s
41 3.575223 2 N s 250 -2.992507 11 N s
12 -2.965696 1 O py 158 2.410955 7 N pz
272 -1.872333 12 H py 108 -1.820002 5 C pz
Vector 181 Occ=0.000000D+00 E= 1.941941D+00
MO Center= -8.0D-01, -2.2D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 5.694527 4 H s 67 -3.881302 3 O pz
37 -3.418607 2 N s 41 2.457824 2 N s
155 -2.460703 7 N s 64 -2.406869 3 O s
174 2.293906 8 H s 91 -1.867902 4 H pz
249 -1.551287 11 N pz 159 1.522022 7 N s
Vector 182 Occ=0.000000D+00 E= 1.964902D+00
MO Center= -3.1D-01, -1.2D+00, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.975802 1 O s 275 -5.546626 13 H s
37 -4.541251 2 N s 128 3.302547 6 N s
64 3.039923 3 O s 11 -2.714762 1 O px
265 2.045721 12 H s 282 -1.977783 13 H py
196 -1.827273 9 C s 250 1.773134 11 N s
Vector 183 Occ=0.000000D+00 E= 2.044246D+00
MO Center= -7.1D-01, -7.5D-01, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.355969 2 N s 64 -8.260864 3 O s
101 -5.233786 5 C s 83 4.143032 4 H s
105 -3.990810 5 C s 132 3.620191 6 N s
159 -3.614693 7 N s 196 3.362628 9 C s
66 3.135388 3 O py 10 -2.771282 1 O s
Vector 184 Occ=0.000000D+00 E= 2.099042D+00
MO Center= -4.4D-01, -3.5D-01, 7.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.986804 6 N s 159 -4.596434 7 N s
41 -4.243015 2 N s 196 4.096159 9 C s
155 3.998200 7 N s 128 -3.692056 6 N s
105 -3.315635 5 C s 195 -3.197206 9 C pz
10 2.899416 1 O s 68 2.905814 3 O s
Vector 185 Occ=0.000000D+00 E= 2.203126D+00
MO Center= 1.1D+00, 7.2D-01, -2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.290181 9 C d -1 221 2.062648 10 O py
205 -1.629781 9 C d -2 128 -1.613232 6 N s
174 1.320263 8 H s 233 1.136801 10 O d -1
246 1.112672 11 N s 265 -0.992834 12 H s
101 0.978757 5 C s 151 -0.970273 7 N s
Vector 186 Occ=0.000000D+00 E= 2.257034D+00
MO Center= 1.4D+00, 7.2D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.907816 9 C s 219 -9.387395 10 O s
195 -4.368438 9 C pz 223 -4.351442 10 O s
222 -4.254751 10 O pz 159 -3.667133 7 N s
128 -3.383376 6 N s 104 -3.341293 5 C pz
193 3.244758 9 C px 220 3.187405 10 O px
Vector 187 Occ=0.000000D+00 E= 2.370310D+00
MO Center= -2.6D-01, -1.3D+00, 6.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.855963 7 N s 14 -2.236911 1 O s
132 -1.747938 6 N s 155 -1.617653 7 N s
128 1.572582 6 N s 192 1.417364 9 C s
195 1.409212 9 C pz 43 -1.384689 2 N py
246 -1.341468 11 N s 275 1.307900 13 H s
Vector 188 Occ=0.000000D+00 E= 2.380977D+00
MO Center= -8.9D-01, -5.8D-01, 2.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.592532 2 N s 68 -2.360708 3 O s
14 -1.945184 1 O s 37 1.757322 2 N s
101 -1.721368 5 C s 108 -1.654721 5 C pz
83 1.564317 4 H s 250 -1.566152 11 N s
82 -1.420216 4 H s 84 -1.384271 4 H s
Vector 189 Occ=0.000000D+00 E= 2.413529D+00
MO Center= 2.9D-01, -3.2D-01, -5.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.692600 1 O s 192 -1.457813 9 C s
159 -1.162249 7 N s 189 -1.144431 9 C px
250 1.138321 11 N s 275 -1.136047 13 H s
246 1.015547 11 N s 43 1.002960 2 N py
252 0.953064 11 N py 194 0.945593 9 C py
Vector 190 Occ=0.000000D+00 E= 2.456437D+00
MO Center= 2.9D-02, -1.2D-01, -8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.617406 2 N s 68 -3.060131 3 O s
14 -2.455722 1 O s 44 1.605676 2 N pz
37 1.596061 2 N s 196 1.517046 9 C s
42 1.496656 2 N px 98 1.174674 5 C px
106 -1.029450 5 C px 105 -1.014387 5 C s
Vector 191 Occ=0.000000D+00 E= 2.626692D+00
MO Center= 4.2D-01, 4.3D-01, -9.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.658266 12 H s 159 4.342494 7 N s
248 -4.352303 11 N py 132 -3.919872 6 N s
105 3.703121 5 C s 174 3.587661 8 H s
157 -3.492894 7 N py 250 -3.372865 11 N s
101 2.960626 5 C s 196 -1.936629 9 C s
Vector 192 Occ=0.000000D+00 E= 2.774643D+00
MO Center= 2.2D-01, 8.4D-01, -8.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.761342 7 N s 132 -7.218959 6 N s
250 5.662325 11 N s 192 -4.445501 9 C s
157 -4.125334 7 N py 174 4.142254 8 H s
196 -3.687641 9 C s 128 -3.038174 6 N s
248 2.437740 11 N py 246 2.204756 11 N s
Vector 193 Occ=0.000000D+00 E= 2.833226D+00
MO Center= 4.8D-01, 4.9D-01, -1.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.294455 7 N s 132 -0.999839 6 N s
68 0.762368 3 O s 200 -0.652931 9 C d -2
201 -0.546340 9 C d -1 14 -0.503668 1 O s
205 0.417771 9 C d -2 105 -0.409329 5 C s
252 -0.386375 11 N py 38 0.376788 2 N px
Vector 194 Occ=0.000000D+00 E= 2.871822D+00
MO Center= 4.9D-01, 4.1D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.422274 2 N s 64 -1.367871 3 O s
105 -1.343824 5 C s 41 1.244487 2 N s
40 1.002616 2 N pz 10 -0.914106 1 O s
14 -0.915211 1 O s 101 -0.896793 5 C s
196 0.809848 9 C s 155 -0.745031 7 N s
Vector 195 Occ=0.000000D+00 E= 2.887926D+00
MO Center= 3.8D-01, 3.7D-01, -8.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.764329 9 C s 159 -4.147098 7 N s
246 -4.119481 11 N s 132 2.458153 6 N s
219 -2.198721 10 O s 37 1.761024 2 N s
100 -1.354621 5 C pz 41 -1.336260 2 N s
195 1.316232 9 C pz 223 1.313190 10 O s
Vector 196 Occ=0.000000D+00 E= 2.911659D+00
MO Center= 1.0D-01, 1.0D-01, -3.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.569523 6 N s 132 1.295799 6 N s
37 -1.120549 2 N s 155 -1.010839 7 N s
192 -0.761142 9 C s 39 -0.738047 2 N py
159 -0.712480 7 N s 118 0.692978 5 C d 2
219 0.620743 10 O s 64 0.614840 3 O s
Vector 197 Occ=0.000000D+00 E= 2.924371D+00
MO Center= 1.1D-02, 2.3D-01, -3.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.295139 11 N s 159 2.823016 7 N s
105 2.798012 5 C s 132 -2.445556 6 N s
250 -2.284470 11 N s 192 -2.207773 9 C s
196 -2.190814 9 C s 101 -2.145158 5 C s
37 1.810597 2 N s 128 1.525264 6 N s
Vector 198 Occ=0.000000D+00 E= 3.022749D+00
MO Center= 3.4D-01, 5.7D-01, -8.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.177384 7 N s 128 2.895961 6 N s
101 -2.580267 5 C s 246 2.297094 11 N s
174 2.201660 8 H s 103 -1.894139 5 C py
132 1.824937 6 N s 190 1.637121 9 C py
130 -1.594591 6 N py 37 -1.535035 2 N s
Vector 199 Occ=0.000000D+00 E= 3.037051D+00
MO Center= 1.0D-01, 1.3D-01, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.355419 5 C s 37 1.956505 2 N s
250 -1.723800 11 N s 64 -1.681332 3 O s
104 -1.402600 5 C pz 132 -1.320591 6 N s
10 -1.222694 1 O s 246 -1.188229 11 N s
247 1.044778 11 N px 249 -1.025556 11 N pz
Vector 200 Occ=0.000000D+00 E= 3.039551D+00
MO Center= 5.5D-01, 5.3D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.456427 7 N s 128 4.431134 6 N s
194 2.907378 9 C py 103 -2.302758 5 C py
101 -2.155161 5 C s 246 2.026998 11 N s
157 2.004911 7 N py 132 1.836068 6 N s
190 1.826830 9 C py 130 -1.740002 6 N py
Vector 201 Occ=0.000000D+00 E= 3.054859D+00
MO Center= 1.8D-01, -3.4D-02, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.291924 5 C s 250 -2.911117 11 N s
159 2.493252 7 N s 132 -2.088161 6 N s
265 -2.065348 12 H s 128 -1.616164 6 N s
249 -1.622472 11 N pz 247 1.539782 11 N px
155 -1.520801 7 N s 104 -1.368368 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.084087D+00
MO Center= 2.6D-01, 3.2D-01, -6.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.496302 5 C s 192 -4.491655 9 C s
246 -3.500285 11 N s 249 -2.314483 11 N pz
132 2.245627 6 N s 155 2.071364 7 N s
159 -1.943754 7 N s 196 1.877271 9 C s
104 -1.824661 5 C pz 105 -1.747370 5 C s
Vector 203 Occ=0.000000D+00 E= 3.170948D+00
MO Center= 5.3D-03, 2.1D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -4.899537 11 N s 159 4.687920 7 N s
246 -4.699863 11 N s 248 -4.599627 11 N py
132 -3.959942 6 N s 105 3.394760 5 C s
101 3.278973 5 C s 108 -2.598896 5 C pz
265 -2.531961 12 H s 196 -2.510770 9 C s
Vector 204 Occ=0.000000D+00 E= 3.194168D+00
MO Center= 1.8D-02, 1.5D+00, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.344914 2 N s 250 -1.566065 11 N s
159 1.341667 7 N s 132 -1.221473 6 N s
248 -1.212638 11 N py 14 -1.032217 1 O s
246 -0.967212 11 N s 108 -0.956601 5 C pz
192 0.955855 9 C s 152 0.877386 7 N px
Vector 205 Occ=0.000000D+00 E= 3.246663D+00
MO Center= 3.4D-01, 1.7D-01, -7.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.974778 11 N s 219 -3.284306 10 O s
195 -2.228663 9 C pz 37 -2.107678 2 N s
191 -2.117484 9 C pz 155 1.928281 7 N s
192 -1.829668 9 C s 101 1.754529 5 C s
193 1.581968 9 C px 189 1.460723 9 C px
Vector 206 Occ=0.000000D+00 E= 3.282474D+00
MO Center= 5.2D-02, 4.6D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.173645 7 N s 248 2.764251 11 N py
37 2.346466 2 N s 250 2.265437 11 N s
219 -2.238887 10 O s 101 -2.207620 5 C s
195 -2.174878 9 C pz 246 2.132161 11 N s
192 -2.002587 9 C s 41 -1.935875 2 N s
Vector 207 Occ=0.000000D+00 E= 3.325369D+00
MO Center= 6.1D-01, -5.5D-01, -8.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.690851 2 N s 246 -1.070324 11 N s
250 -1.012921 11 N s 68 -0.788981 3 O s
248 -0.782275 11 N py 243 -0.760676 11 N px
192 0.753344 9 C s 159 -0.672580 7 N s
195 0.659172 9 C pz 268 -0.626559 12 H px
Vector 208 Occ=0.000000D+00 E= 3.403156D+00
MO Center= -6.3D-01, -1.6D+00, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.408319 2 N s 196 -2.352463 9 C s
132 -2.201603 6 N s 159 2.006603 7 N s
105 1.967924 5 C s 14 -1.584502 1 O s
37 -1.359744 2 N s 101 1.320925 5 C s
68 -1.241848 3 O s 108 -1.140839 5 C pz
Vector 209 Occ=0.000000D+00 E= 3.411279D+00
MO Center= -6.9D-01, -1.7D+00, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.830293 2 N s 37 -1.232594 2 N s
250 -1.058697 11 N s 14 -1.015788 1 O s
10 0.852346 1 O s 42 0.779155 2 N px
101 0.780923 5 C s 192 0.696476 9 C s
278 0.644152 13 H px 132 -0.619162 6 N s
Vector 210 Occ=0.000000D+00 E= 3.439513D+00
MO Center= -2.7D-01, 1.3D+00, -2.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.564174 2 N s 68 -0.930016 3 O s
108 -0.878724 5 C pz 125 0.803020 6 N px
127 0.692450 6 N pz 250 -0.682968 11 N s
121 -0.615599 6 N px 132 -0.597096 6 N s
177 -0.575969 8 H px 43 0.561046 2 N py
Vector 211 Occ=0.000000D+00 E= 3.463140D+00
MO Center= -6.8D-01, -7.6D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.578049 2 N s 68 -1.414848 3 O s
159 -1.237180 7 N s 132 1.226788 6 N s
43 0.951523 2 N py 196 -0.925356 9 C s
134 0.919696 6 N py 135 -0.872653 6 N pz
108 -0.828294 5 C pz 106 0.793296 5 C px
Vector 212 Occ=0.000000D+00 E= 3.485090D+00
MO Center= 4.4D-01, 6.6D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.841144 6 N s 159 -2.817132 7 N s
192 2.423858 9 C s 41 -2.020649 2 N s
161 1.853157 7 N py 219 -1.805415 10 O s
175 -1.710324 8 H s 196 1.703901 9 C s
208 1.711882 9 C d 1 157 1.400111 7 N py
Vector 213 Occ=0.000000D+00 E= 3.528143D+00
MO Center= -7.5D-01, -1.5D+00, 1.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.807672 2 N s 250 -1.740994 11 N s
68 -1.369779 3 O s 192 0.963058 9 C s
248 -0.961319 11 N py 64 0.737965 3 O s
276 -0.693181 13 H s 159 -0.641301 7 N s
155 -0.626915 7 N s 87 0.609702 4 H py
Vector 214 Occ=0.000000D+00 E= 3.563629D+00
MO Center= -8.8D-02, 9.3D-01, -3.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -0.727023 7 N px 152 0.700059 7 N px
154 0.657591 7 N pz 125 -0.604233 6 N px
14 0.597650 1 O s 127 -0.591051 6 N pz
131 0.588802 6 N pz 266 -0.532739 12 H s
148 -0.528966 7 N px 129 0.508638 6 N px
Vector 215 Occ=0.000000D+00 E= 3.572989D+00
MO Center= -9.3D-02, -3.6D-01, 3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.539300 7 N s 249 1.494511 11 N pz
246 1.387639 11 N s 266 1.305493 12 H s
252 1.170551 11 N py 104 1.119613 5 C pz
102 -1.047603 5 C px 115 -1.047607 5 C d -1
175 -1.029182 8 H s 132 -0.900443 6 N s
Vector 216 Occ=0.000000D+00 E= 3.623296D+00
MO Center= 4.7D-01, -2.7D-01, -7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.303192 6 N s 159 -2.309332 7 N s
37 2.082409 2 N s 105 -1.740448 5 C s
196 1.527688 9 C s 247 1.485969 11 N px
246 -1.217517 11 N s 104 -1.068945 5 C pz
101 -0.914954 5 C s 14 -0.905204 1 O s
Vector 217 Occ=0.000000D+00 E= 3.637591D+00
MO Center= -1.6D-01, -1.4D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.340753 2 N s 105 -2.407251 5 C s
246 -2.344671 11 N s 132 2.264768 6 N s
196 2.222688 9 C s 155 1.911391 7 N s
101 -1.662151 5 C s 104 -1.348940 5 C pz
159 -1.320544 7 N s 64 -1.298193 3 O s
Vector 218 Occ=0.000000D+00 E= 3.693225D+00
MO Center= -1.5D-01, -2.7D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.775141 5 C s 266 -1.803229 12 H s
192 1.764787 9 C s 37 -1.481387 2 N s
155 -1.469907 7 N s 132 1.421683 6 N s
84 1.373091 4 H s 246 -1.351463 11 N s
158 -1.199849 7 N pz 159 -1.189972 7 N s
Vector 219 Occ=0.000000D+00 E= 3.708290D+00
MO Center= -1.9D-01, 7.4D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.497074 7 N s 192 -2.404604 9 C s
37 -2.314845 2 N s 155 2.319356 7 N s
196 -2.263362 9 C s 132 -1.886487 6 N s
101 1.526068 5 C s 157 -1.505317 7 N py
194 -1.508618 9 C py 105 1.461849 5 C s
Vector 220 Occ=0.000000D+00 E= 3.731469D+00
MO Center= -3.9D-01, 2.4D-01, 8.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.431411 9 C s 155 4.115570 7 N s
246 3.449737 11 N s 101 -2.871347 5 C s
157 -2.332019 7 N py 195 -1.959951 9 C pz
84 1.821337 4 H s 68 -1.760033 3 O s
128 -1.713282 6 N s 41 1.665790 2 N s
Vector 221 Occ=0.000000D+00 E= 3.773170D+00
MO Center= -4.9D-01, -2.1D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -2.734243 13 H s 14 2.543087 1 O s
15 -1.086422 1 O px 279 1.005139 13 H py
104 -0.993771 5 C pz 196 0.979343 9 C s
107 -0.886246 5 C py 275 0.774324 13 H s
84 -0.769745 4 H s 194 0.719224 9 C py
Vector 222 Occ=0.000000D+00 E= 3.845384D+00
MO Center= 3.9D-01, 6.1D-01, -9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.978094 9 C s 159 -2.996498 7 N s
248 -2.530011 11 N py 101 2.473510 5 C s
132 2.335776 6 N s 196 2.283111 9 C s
128 -2.203577 6 N s 246 -2.015047 11 N s
157 1.925211 7 N py 266 -1.471225 12 H s
Vector 223 Occ=0.000000D+00 E= 3.846332D+00
MO Center= 5.3D-01, -3.4D-01, -7.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.808630 5 C s 159 3.063406 7 N s
132 -2.979856 6 N s 105 2.860231 5 C s
249 -2.778908 11 N pz 194 2.208953 9 C py
103 -2.133228 5 C py 246 -2.063005 11 N s
247 2.048520 11 N px 196 -1.932643 9 C s
Vector 224 Occ=0.000000D+00 E= 3.881224D+00
MO Center= -6.5D-01, -5.9D-01, 1.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.771875 6 N s 246 -2.620346 11 N s
250 -2.552776 11 N s 192 2.379395 9 C s
101 2.341838 5 C s 155 -2.108677 7 N s
128 1.819202 6 N s 10 -1.658343 1 O s
68 -1.664164 3 O s 159 -1.523169 7 N s
Vector 225 Occ=0.000000D+00 E= 4.056598D+00
MO Center= -4.7D-01, -1.5D-01, 5.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.775372 5 C s 128 -1.935856 6 N s
105 1.890026 5 C s 246 1.267675 11 N s
36 1.252768 2 N pz 196 -1.049605 9 C s
115 -0.977353 5 C d -1 126 0.977280 6 N py
35 -0.921964 2 N py 10 -0.910851 1 O s
Vector 226 Occ=0.000000D+00 E= 4.239338D+00
MO Center= -4.2D-01, 6.9D-01, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.629508 6 N s 155 -4.300302 7 N s
159 3.909582 7 N s 101 -3.417876 5 C s
132 -2.676980 6 N s 41 2.465719 2 N s
103 -2.020944 5 C py 158 -1.931979 7 N pz
99 -1.750022 5 C py 192 1.500952 9 C s
Vector 227 Occ=0.000000D+00 E= 4.373458D+00
MO Center= -1.1D-01, 1.5D+00, -5.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.730057 7 N d 0 159 0.654253 7 N s
41 0.619577 2 N s 132 -0.545616 6 N s
167 -0.482147 7 N d 2 138 -0.474921 6 N d 0
170 -0.462324 7 N d 0 158 0.400863 7 N pz
136 0.366082 6 N d -2 193 -0.358487 9 C px
Vector 228 Occ=0.000000D+00 E= 4.394500D+00
MO Center= 1.0D-01, 3.7D-01, -4.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.480731 7 N s 132 -2.858764 6 N s
101 -2.534316 5 C s 155 -2.162871 7 N s
196 -2.130521 9 C s 37 2.061406 2 N s
105 1.870138 5 C s 192 1.807581 9 C s
128 1.764276 6 N s 219 -1.720862 10 O s
Vector 229 Occ=0.000000D+00 E= 4.429667D+00
MO Center= -2.8D-02, 9.3D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.139860 9 C s 132 -1.425846 6 N s
219 -1.304772 10 O s 246 -1.271582 11 N s
250 0.895176 11 N s 41 0.863761 2 N s
101 0.810676 5 C s 194 0.718407 9 C py
223 -0.704826 10 O s 174 0.664808 8 H s
Vector 230 Occ=0.000000D+00 E= 4.442897D+00
MO Center= 2.0D-02, 7.1D-01, -5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.440556 5 C s 37 -1.659215 2 N s
250 1.531242 11 N s 41 -1.465406 2 N s
194 1.135585 9 C py 246 -1.064303 11 N s
192 0.928775 9 C s 132 -0.884140 6 N s
158 0.866878 7 N pz 68 0.814620 3 O s
Vector 231 Occ=0.000000D+00 E= 4.454885D+00
MO Center= -1.7D-01, 6.0D-01, -2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.925895 6 N s 105 0.789212 5 C s
41 -0.756559 2 N s 40 -0.732577 2 N pz
250 -0.693826 11 N s 64 0.597514 3 O s
196 -0.558118 9 C s 158 -0.515093 7 N pz
138 0.511703 6 N d 0 14 0.483011 1 O s
Vector 232 Occ=0.000000D+00 E= 4.529347D+00
MO Center= -2.1D-01, 3.1D-01, 9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.164283 5 C s 105 1.038257 5 C s
246 -1.040827 11 N s 64 0.795785 3 O s
250 -0.685432 11 N s 170 0.545866 7 N d 0
138 -0.513675 6 N d 0 143 0.514900 6 N d 0
40 -0.491244 2 N pz 165 -0.475469 7 N d 0
Vector 233 Occ=0.000000D+00 E= 4.544799D+00
MO Center= -1.4D-01, 5.7D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.029777 5 C s 128 -2.676286 6 N s
246 -1.455084 11 N s 103 1.155953 5 C py
104 -1.042437 5 C pz 252 -1.009638 11 N py
130 0.852370 6 N py 250 -0.838718 11 N s
155 0.798717 7 N s 64 0.699984 3 O s
Vector 234 Occ=0.000000D+00 E= 4.553302D+00
MO Center= -2.0D-01, 1.2D-01, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.330699 5 C s 128 -2.872712 6 N s
246 -1.187501 11 N s 103 1.074998 5 C py
130 0.917634 6 N py 155 0.809464 7 N s
10 0.775151 1 O s 252 -0.721454 11 N py
39 0.602298 2 N py 50 0.565614 2 N d -2
Vector 235 Occ=0.000000D+00 E= 4.563391D+00
MO Center= -4.4D-01, -2.1D-01, 8.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.746842 6 N s 159 -1.509006 7 N s
132 1.307149 6 N s 101 -1.038441 5 C s
14 -0.982887 1 O s 61 -0.917922 3 O px
155 -0.903901 7 N s 41 0.791187 2 N s
57 0.746584 3 O px 42 0.733648 2 N px
Vector 236 Occ=0.000000D+00 E= 4.606224D+00
MO Center= -6.0D-02, 2.0D-01, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.566670 2 N s 101 -1.431912 5 C s
68 -1.232764 3 O s 128 0.838664 6 N s
155 -0.718130 7 N s 44 0.699298 2 N pz
246 0.631818 11 N s 129 0.568308 6 N px
61 0.553710 3 O px 102 -0.528437 5 C px
Vector 237 Occ=0.000000D+00 E= 4.627198D+00
MO Center= 5.7D-02, 1.9D-02, -9.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.858118 6 N s 159 -3.225722 7 N s
101 -2.189032 5 C s 130 -1.553468 6 N py
155 1.497049 7 N s 41 -1.279471 2 N s
158 1.079050 7 N pz 131 1.005476 6 N pz
135 -1.004992 6 N pz 103 -0.883879 5 C py
Vector 238 Occ=0.000000D+00 E= 4.630953D+00
MO Center= 1.8D-01, -2.4D-02, -3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.685269 5 C s 246 -3.340137 11 N s
128 -2.392967 6 N s 155 2.253070 7 N s
105 2.233495 5 C s 250 -2.046933 11 N s
192 1.972958 9 C s 37 -1.932938 2 N s
131 1.545825 6 N pz 158 1.525388 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.662232D+00
MO Center= 5.9D-01, 5.3D-01, -1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.900717 6 N s 101 2.752856 5 C s
159 2.066570 7 N s 105 1.624361 5 C s
128 -1.117812 6 N s 196 -1.051895 9 C s
41 -0.949876 2 N s 216 0.926854 10 O px
39 -0.921819 2 N py 155 0.877903 7 N s
Vector 240 Occ=0.000000D+00 E= 4.693921D+00
MO Center= -2.4D-01, 5.4D-01, -5.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.121973 6 N s 155 -2.451145 7 N s
159 -2.160131 7 N s 41 -2.099160 2 N s
128 1.927395 6 N s 192 1.470156 9 C s
196 1.107801 9 C s 103 -1.093950 5 C py
105 -1.043483 5 C s 130 -1.037408 6 N py
Vector 241 Occ=0.000000D+00 E= 4.700271D+00
MO Center= -4.8D-01, -6.2D-01, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.094751 2 N s 101 -3.151535 5 C s
40 -1.804353 2 N pz 159 -1.471893 7 N s
68 -1.377258 3 O s 39 1.296739 2 N py
64 1.169316 3 O s 108 -1.038888 5 C pz
50 0.893552 2 N d -2 10 0.886583 1 O s
Vector 242 Occ=0.000000D+00 E= 4.726733D+00
MO Center= -2.0D-02, 6.5D-01, -3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.182877 7 N s 192 -2.122207 9 C s
159 1.866205 7 N s 37 1.777543 2 N s
132 -1.681913 6 N s 104 -1.517625 5 C pz
102 0.978684 5 C px 195 -0.977406 9 C pz
193 0.889856 9 C px 249 -0.836046 11 N pz
Vector 243 Occ=0.000000D+00 E= 4.753653D+00
MO Center= -4.8D-01, -4.0D-01, 6.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.547723 7 N s 132 -1.854032 6 N s
37 1.377394 2 N s 40 -1.033335 2 N pz
104 -1.026206 5 C pz 135 1.021891 6 N pz
101 -0.915809 5 C s 103 0.894125 5 C py
105 -0.786725 5 C s 41 0.766258 2 N s
Vector 244 Occ=0.000000D+00 E= 4.785117D+00
MO Center= -2.6D-01, 2.1D-01, 1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.871939 6 N s 155 1.586407 7 N s
37 -1.248625 2 N s 159 -1.210758 7 N s
130 -1.093189 6 N py 68 -1.014595 3 O s
103 -0.936942 5 C py 192 -0.809720 9 C s
64 0.779511 3 O s 153 -0.777677 7 N py
Vector 245 Occ=0.000000D+00 E= 4.806800D+00
MO Center= -3.8D-01, -5.8D-02, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.978089 5 C s 196 -1.820496 9 C s
155 -1.572605 7 N s 39 -1.484830 2 N py
108 -1.323554 5 C pz 64 1.266932 3 O s
10 -1.242388 1 O s 132 -1.148945 6 N s
192 0.887105 9 C s 106 0.811193 5 C px
Vector 246 Occ=0.000000D+00 E= 4.823725D+00
MO Center= 1.9D-01, -5.3D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.891877 6 N s 101 1.780879 5 C s
37 -1.565950 2 N s 41 -1.491627 2 N s
155 1.103688 7 N s 104 1.080854 5 C pz
105 1.070408 5 C s 132 0.977412 6 N s
260 0.858247 11 N d -1 14 0.810772 1 O s
Vector 247 Occ=0.000000D+00 E= 4.880995D+00
MO Center= 6.5D-02, -2.3D-01, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.911096 2 N s 101 -2.767460 5 C s
246 2.304839 11 N s 159 -2.208648 7 N s
37 1.820775 2 N s 155 1.477422 7 N s
266 -1.234305 12 H s 196 -1.191144 9 C s
248 -1.098035 11 N py 250 1.102278 11 N s
Vector 248 Occ=0.000000D+00 E= 4.905319D+00
MO Center= -3.0D-01, 1.6D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.571531 6 N s 159 -3.055006 7 N s
128 -2.637190 6 N s 155 2.585229 7 N s
131 1.749038 6 N pz 129 -1.243933 6 N px
158 1.079794 7 N pz 135 -1.070433 6 N pz
104 -1.043879 5 C pz 196 0.990534 9 C s
Vector 249 Occ=0.000000D+00 E= 4.934917D+00
MO Center= 4.4D-01, 1.1D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.901403 6 N s 159 -2.411444 7 N s
194 2.079614 9 C py 105 -1.457816 5 C s
249 -1.379484 11 N pz 196 1.362681 9 C s
158 1.327069 7 N pz 41 -1.229324 2 N s
130 -1.168335 6 N py 14 1.159619 1 O s
Vector 250 Occ=0.000000D+00 E= 5.023201D+00
MO Center= -2.5D-01, -5.6D-01, 6.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.865654 1 O s 10 -1.413930 1 O s
159 -1.307286 7 N s 41 -1.260846 2 N s
7 1.103067 1 O px 155 1.089956 7 N s
105 1.082505 5 C s 161 1.074179 7 N py
99 -1.011910 5 C py 196 -0.951822 9 C s
Vector 251 Occ=0.000000D+00 E= 5.118306D+00
MO Center= -9.5D-01, -4.2D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.069196 7 N s 132 -3.542496 6 N s
64 2.303126 3 O s 135 1.590561 6 N pz
62 -1.482996 3 O py 68 -1.400693 3 O s
128 1.049550 6 N s 58 1.012325 3 O py
36 -0.918806 2 N pz 155 -0.902810 7 N s
Vector 252 Occ=0.000000D+00 E= 5.139281D+00
MO Center= 2.7D-02, -1.9D-01, -6.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.305851 12 H s 37 2.276324 2 N s
155 1.866854 7 N s 115 1.589084 5 C d -1
104 -1.578469 5 C pz 41 1.503151 2 N s
10 1.209479 1 O s 244 -1.209793 11 N py
161 1.196013 7 N py 175 -1.174392 8 H s
Vector 253 Occ=0.000000D+00 E= 5.230659D+00
MO Center= 4.3D-01, 7.4D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.789272 7 N s 174 2.244876 8 H s
157 -1.945520 7 N py 194 -1.914609 9 C py
132 -1.792142 6 N s 250 -1.724973 11 N s
153 -1.546688 7 N py 190 -1.462996 9 C py
206 -1.446101 9 C d -1 244 -1.368301 11 N py
Vector 254 Occ=0.000000D+00 E= 5.396111D+00
MO Center= 2.6D-01, 5.7D-01, -7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.944688 7 N s 128 2.793531 6 N s
192 2.378559 9 C s 132 2.229240 6 N s
159 -2.239224 7 N s 103 -2.068691 5 C py
246 -1.882109 11 N s 174 1.385808 8 H s
130 -1.323719 6 N py 172 1.285043 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.472280D+00
MO Center= -2.9D-01, -1.0D+00, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.086656 7 N s 132 1.995441 6 N s
155 1.446364 7 N s 8 1.393532 1 O py
246 -1.270531 11 N s 275 1.212064 13 H s
105 -1.131499 5 C s 10 -0.980546 1 O s
37 0.956377 2 N s 64 -0.917889 3 O s
Vector 256 Occ=0.000000D+00 E= 5.511175D+00
MO Center= 2.1D-01, 5.2D-01, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.680511 11 N s 155 -2.965734 7 N s
265 -2.677705 12 H s 174 2.537253 8 H s
159 1.621813 7 N s 172 1.225558 7 N d 2
250 -1.197381 11 N s 272 -1.143905 12 H py
99 -1.117846 5 C py 126 -1.079190 6 N py
Vector 257 Occ=0.000000D+00 E= 5.573807D+00
MO Center= 5.2D-02, 3.5D-01, -3.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.642181 7 N s 132 2.431829 6 N s
246 -2.272699 11 N s 41 -1.981441 2 N s
192 1.527223 9 C s 196 1.472873 9 C s
161 1.315166 7 N py 265 1.267940 12 H s
219 -1.245761 10 O s 175 -1.046466 8 H s
Vector 258 Occ=0.000000D+00 E= 5.734923D+00
MO Center= -6.1D-01, -6.1D-01, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -1.675311 10 O s 63 1.541392 3 O pz
196 0.965849 9 C s 105 -0.953503 5 C s
59 -0.940264 3 O pz 8 0.855912 1 O py
83 -0.828932 4 H s 191 -0.802128 9 C pz
192 0.779362 9 C s 41 -0.714475 2 N s
Vector 259 Occ=0.000000D+00 E= 5.785931D+00
MO Center= 1.0D+00, 6.2D-01, -1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.462271 10 O s 192 -3.680672 9 C s
159 3.168486 7 N s 132 -2.793325 6 N s
191 2.556647 9 C pz 196 -2.248279 9 C s
105 2.070219 5 C s 189 -1.908725 9 C px
195 1.829303 9 C pz 218 1.774103 10 O pz
Vector 260 Occ=0.000000D+00 E= 6.401962D+00
MO Center= 1.5D+00, 7.7D-01, -2.5D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.808486 10 O d -2 228 0.656366 10 O d -1
232 -0.433295 10 O d -2 231 -0.404244 10 O d 2
233 -0.351032 10 O d -1 205 0.219176 9 C d -2
236 0.216389 10 O d 2 159 -0.196355 7 N s
206 0.189193 9 C d -1 230 0.186337 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.431294D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.070140 11 N s 192 -0.809466 9 C s
20 -0.683911 1 O d 0 250 0.683698 11 N s
248 0.572246 11 N py 21 0.556979 1 O d 1
195 -0.542309 9 C pz 159 0.502233 7 N s
108 0.489202 5 C pz 105 -0.483429 5 C s
Vector 262 Occ=0.000000D+00 E= 6.457491D+00
MO Center= 9.5D-01, 2.6D-01, -1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.395221 5 C s 155 -1.245024 7 N s
219 1.235951 10 O s 195 1.199094 9 C pz
246 -1.203765 11 N s 196 -1.125920 9 C s
41 -0.967458 2 N s 101 0.958520 5 C s
193 -0.896395 9 C px 231 -0.732381 10 O d 2
Vector 263 Occ=0.000000D+00 E= 6.464868D+00
MO Center= -3.8D-01, -2.0D-01, 1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.550752 2 N s 101 -1.697163 5 C s
196 -1.108161 9 C s 37 0.980197 2 N s
132 -0.851704 6 N s 103 0.822007 5 C py
108 -0.814663 5 C pz 72 -0.809044 3 O d -2
219 0.695618 10 O s 68 -0.691478 3 O s
Vector 264 Occ=0.000000D+00 E= 6.512091D+00
MO Center= -1.0D+00, -3.1D-01, 2.3D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.107406 6 N s 75 1.061176 3 O d 1
103 0.869927 5 C py 41 0.806992 2 N s
80 -0.686056 3 O d 1 101 0.437060 5 C s
132 -0.423861 6 N s 107 0.390643 5 C py
130 0.357919 6 N py 38 0.330349 2 N px
Vector 265 Occ=0.000000D+00 E= 6.568134D+00
MO Center= -1.1D-01, -1.9D+00, 1.4D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.024644 3 O s 105 0.847675 5 C s
21 -0.782147 1 O d 1 196 -0.772817 9 C s
159 0.764480 7 N s 19 -0.739256 1 O d -1
40 -0.732727 2 N pz 10 -0.674316 1 O s
14 -0.593794 1 O s 26 0.541693 1 O d 1
Vector 266 Occ=0.000000D+00 E= 6.578386D+00
MO Center= -2.5D-01, -1.6D+00, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.202572 2 N s 246 -0.931209 11 N s
250 -0.912191 11 N s 68 -0.685688 3 O s
101 0.668502 5 C s 104 -0.638265 5 C pz
19 -0.605891 1 O d -1 22 -0.593304 1 O d 2
11 -0.570061 1 O px 10 0.555063 1 O s
Vector 267 Occ=0.000000D+00 E= 6.652785D+00
MO Center= -1.3D-01, -2.9D-01, 7.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.208650 3 O s 64 -1.200518 3 O s
37 1.180909 2 N s 41 1.153918 2 N s
66 0.909795 3 O py 83 0.811870 4 H s
40 0.748680 2 N pz 76 -0.683729 3 O d 2
101 -0.577738 5 C s 159 0.545780 7 N s
Vector 268 Occ=0.000000D+00 E= 6.662363D+00
MO Center= 8.5D-01, 3.6D-01, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -0.936024 3 O s 37 0.922393 2 N s
229 -0.824200 10 O d 0 41 0.728116 2 N s
68 -0.632116 3 O s 66 0.628049 3 O py
234 0.627017 10 O d 0 196 0.609433 9 C s
83 0.559362 4 H s 105 -0.552874 5 C s
Vector 269 Occ=0.000000D+00 E= 6.791411D+00
MO Center= -1.9D-01, -1.7D+00, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.620955 2 N s 41 2.673979 2 N s
10 -2.600371 1 O s 14 -1.931097 1 O s
64 -1.653998 3 O s 275 1.275013 13 H s
11 1.138863 1 O px 101 -1.136504 5 C s
38 1.102837 2 N px 68 -1.078493 3 O s
Vector 270 Occ=0.000000D+00 E= 6.801235D+00
MO Center= -1.0D+00, -3.4D-01, 2.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.946478 3 O s 37 -1.641541 2 N s
196 -1.174311 9 C s 132 -1.146687 6 N s
74 -1.106606 3 O d 0 159 1.101972 7 N s
68 1.010422 3 O s 79 1.009642 3 O d 0
39 -0.937620 2 N py 105 0.932770 5 C s
Vector 271 Occ=0.000000D+00 E= 6.832574D+00
MO Center= 1.5D+00, 7.6D-01, -2.5D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.739585 9 C s 219 -2.749723 10 O s
132 2.444910 6 N s 159 -2.409825 7 N s
223 -1.817240 10 O s 196 1.607972 9 C s
222 -1.464506 10 O pz 41 1.146009 2 N s
220 1.099935 10 O px 230 1.006334 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.888751D+00
MO Center= 1.5D+00, 7.6D-01, -2.5D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.274382 9 C d -1 221 1.050699 10 O py
228 -0.912563 10 O d -1 205 -0.895056 9 C d -2
233 0.886999 10 O d -1 248 0.738792 11 N py
227 0.662867 10 O d -2 232 -0.644120 10 O d -2
157 0.628053 7 N py 246 0.622403 11 N s
Vector 273 Occ=0.000000D+00 E= 6.996663D+00
MO Center= -8.5D-01, -6.4D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.569544 2 N s 41 2.517082 2 N s
67 1.688149 3 O pz 83 -1.643178 4 H s
68 -1.438433 3 O s 14 -1.198556 1 O s
78 -1.030190 3 O d -1 12 -1.024446 1 O py
73 1.002030 3 O d -1 101 -0.935748 5 C s
Vector 274 Occ=0.000000D+00 E= 7.029346D+00
MO Center= -2.6D-01, -1.7D+00, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 1.685082 13 H s 12 1.592794 1 O py
14 1.264157 1 O s 41 -1.265856 2 N s
10 -1.104816 1 O s 83 -0.997889 4 H s
23 -0.953176 1 O d -2 18 0.932737 1 O d -2
67 0.773774 3 O pz 37 -0.705984 2 N s
Vector 275 Occ=0.000000D+00 E= 2.349191D+01
MO Center= -1.1D-01, 5.3D-02, -1.0D-01, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.089851 5 C s 92 -1.890627 5 C s
246 1.382757 11 N s 192 -1.372866 9 C s
101 -1.250828 5 C s 128 0.934619 6 N s
97 -0.888938 5 C s 184 0.848193 9 C s
183 -0.767742 9 C s 219 0.766755 10 O s
Vector 276 Occ=0.000000D+00 E= 2.370762D+01
MO Center= 6.9D-01, 5.6D-01, -1.3D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.112768 9 C s 183 -1.895226 9 C s
219 1.493491 10 O s 105 -1.375538 5 C s
196 1.357041 9 C s 192 -1.303823 9 C s
188 -1.066494 9 C s 93 -0.859146 5 C s
159 -0.838233 7 N s 92 0.770114 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498699D+01
MO Center= -5.9D-01, -2.2D-01, 6.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.881999 2 N s 28 1.767407 2 N s
101 1.497021 5 C s 37 -0.957028 2 N s
147 -0.881433 7 N s 146 0.829228 7 N s
120 -0.743957 6 N s 119 0.700476 6 N s
250 -0.645679 11 N s 192 0.627394 9 C s
Vector 278 Occ=0.000000D+00 E= 3.512106D+01
MO Center= -7.9D-02, 1.2D+00, -5.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -2.063627 7 N s 146 1.933481 7 N s
29 1.001262 2 N s 28 -0.936505 2 N s
250 -0.914574 11 N s 192 0.907942 9 C s
246 -0.760155 11 N s 155 -0.643092 7 N s
157 0.628331 7 N py 41 0.587595 2 N s
Vector 279 Occ=0.000000D+00 E= 3.515008D+01
MO Center= -2.3D-01, 4.6D-01, -1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.647693 6 N s 119 1.543675 6 N s
238 -1.274405 11 N s 128 -1.191139 6 N s
237 1.195211 11 N s 101 0.866249 5 C s
192 0.866280 9 C s 159 -0.849798 7 N s
29 0.841967 2 N s 103 0.825023 5 C py
Vector 280 Occ=0.000000D+00 E= 3.524283D+01
MO Center= 1.2D-01, 1.9D-01, -4.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.812026 11 N s 237 1.694722 11 N s
120 1.415950 6 N s 119 -1.322915 6 N s
128 0.893474 6 N s 246 -0.853059 11 N s
242 0.526929 11 N s 195 0.501115 9 C pz
103 -0.479547 5 C py 157 0.471171 7 N py
Vector 281 Occ=0.000000D+00 E= 4.950101D+01
MO Center= -6.0D-01, -1.1D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.687802 3 O s 2 -1.630730 1 O s
55 -1.616241 3 O s 1 1.561696 1 O s
14 0.817642 1 O s 68 -0.698997 3 O s
64 0.561843 3 O s 10 -0.477412 1 O s
105 0.458969 5 C s 43 0.408346 2 N py
Vector 282 Occ=0.000000D+00 E= 4.952351D+01
MO Center= -5.6D-01, -1.1D+00, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.688672 1 O s 56 -1.631804 3 O s
1 1.616357 1 O s 55 1.561825 3 O s
41 -1.306156 2 N s 68 0.844857 3 O s
14 0.779609 1 O s 64 -0.738678 3 O s
10 -0.670762 1 O s 37 0.653765 2 N s
Vector 283 Occ=0.000000D+00 E= 4.964364D+01
MO Center= 1.6D+00, 7.7D-01, -2.5D+00, r^2= 5.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.352553 10 O s 210 2.248094 10 O s
219 -0.723790 10 O s 195 -0.686324 9 C pz
128 -0.546714 6 N s 193 0.502773 9 C px
155 0.429987 7 N s 215 0.424746 10 O s
223 -0.407145 10 O s 103 0.330693 5 C py
center of mass
--------------
x = 0.02490135 y = 0.06145962 z = -0.04441871
moments of inertia (a.u.)
------------------
1722.566526682629 -117.013376473583 535.741496370206
-117.013376473583 1423.275260479432 482.889134532436
535.741496370206 482.889134532436 936.461785646980
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.508976 -0.826284 -0.826284 1.143593
1 0 1 0 -0.629522 -1.232859 -1.232859 1.836196
1 0 0 1 0.481708 0.762136 0.762136 -1.042564
2 2 0 0 -31.250464 -97.282032 -97.282032 163.313600
2 1 1 0 3.343625 -28.745478 -28.745478 60.834581
2 1 0 1 -6.272480 135.116818 135.116818 -276.506116
2 0 2 0 -9.521558 -175.021817 -175.021817 340.522077
2 0 1 1 -11.414143 121.809113 121.809113 -255.032368
2 0 0 2 -15.721634 -296.165432 -296.165432 576.609229
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.120580 -3.781483 2.626642 0.021999 -0.004788 0.016814
2 N -1.638742 -1.609894 2.217019 -0.070020 -0.005988 -0.021161
3 O -2.073202 -0.450835 4.485638 0.012097 -0.015709 0.027859
4 H -1.908323 -1.591412 5.952561 0.001987 0.010451 0.011605
5 C -0.511012 -0.099166 0.288510 0.016714 0.052935 -0.034209
6 N -1.074671 2.388516 0.103792 -0.000659 -0.030829 0.018001
7 N 0.197545 3.187229 -1.790663 0.023293 -0.009093 -0.030210
8 H 0.131266 5.064971 -2.307609 -0.000498 -0.000020 0.000943
9 C 1.601662 1.249860 -3.003216 -0.030214 0.010698 0.039478
10 O 2.941696 1.465438 -4.792858 0.009650 -0.000568 -0.012412
11 N 1.034896 -0.891507 -1.544988 0.013248 -0.000577 -0.010237
12 H 1.798528 -2.634372 -1.881862 0.000447 -0.002288 -0.002790
13 H -1.038278 -5.292530 2.031078 0.001956 -0.004224 -0.003682
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.06 |
----------------------------------------
| WALL | 0.03 | 28.12 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -522.51651186 -4.5D-02 0.04720 0.01087 0.11529 0.34197 428.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.41879 0.02287
2 Stretch 1 13 0.98719 0.00364
3 Stretch 2 3 1.36757 0.02992
4 Stretch 2 5 1.42713 0.04720
5 Stretch 3 4 0.98716 0.00291
6 Stretch 5 6 1.35333 -0.02764
7 Stretch 5 11 1.33656 0.00766
8 Stretch 6 7 1.27941 0.01667
9 Stretch 7 8 1.03122 -0.00025
10 Stretch 7 9 1.41946 -0.02436
11 Stretch 9 10 1.18859 0.01559
12 Stretch 9 11 1.40338 -0.01046
13 Stretch 11 12 1.02259 0.00273
14 Bend 1 2 3 108.92539 -0.00881
15 Bend 1 2 5 109.03757 -0.00736
16 Bend 2 1 13 109.19177 0.00290
17 Bend 2 3 4 113.65418 0.01441
18 Bend 2 5 6 120.29056 0.00160
19 Bend 2 5 11 126.82039 -0.00191
20 Bend 3 2 5 116.53790 0.00505
21 Bend 5 6 7 105.18686 -0.00223
22 Bend 5 11 9 106.06091 -0.00238
23 Bend 5 11 12 130.64387 0.00204
24 Bend 6 5 11 112.80644 0.00037
25 Bend 6 7 8 120.54968 -0.00000
26 Bend 6 7 9 113.01970 -0.00104
27 Bend 7 9 10 127.09594 -0.00142
28 Bend 7 9 11 102.87107 0.00531
29 Bend 8 7 9 126.42950 0.00105
30 Bend 9 11 12 123.22611 0.00035
31 Bend 10 9 11 130.02449 -0.00389
32 Torsion 1 2 3 4 -23.34458 -0.00441
33 Torsion 1 2 5 6 -158.44768 0.00813
34 Torsion 1 2 5 11 25.10554 0.00664
35 Torsion 2 5 6 7 -179.40248 -0.00049
36 Torsion 2 5 11 9 178.69573 0.00137
37 Torsion 2 5 11 12 -4.31813 0.00148
38 Torsion 3 2 1 13 120.55851 0.00422
39 Torsion 3 2 5 6 -34.67937 -0.00606
40 Torsion 3 2 5 11 148.87385 -0.00755
41 Torsion 4 3 2 5 -147.17053 0.00904
42 Torsion 5 2 1 13 -111.27397 -0.00080
43 Torsion 5 6 7 8 -178.42645 0.00014
44 Torsion 5 6 7 9 1.93470 -0.00034
45 Torsion 5 11 9 7 -0.75748 0.00018
46 Torsion 5 11 9 10 178.22232 0.00035
47 Torsion 6 5 11 9 2.02381 -0.00006
48 Torsion 6 5 11 12 179.00995 0.00004
49 Torsion 6 7 9 10 -179.79170 0.00044
50 Torsion 6 7 9 11 -0.77115 0.00056
51 Torsion 7 6 5 11 -2.48765 0.00071
52 Torsion 7 9 11 12 -178.02394 0.00001
53 Torsion 8 7 9 10 0.59485 -0.00007
54 Torsion 8 7 9 11 179.61541 0.00005
55 Torsion 10 9 11 12 0.95586 0.00018
Restricting large step in mode 1 eval= 2.9D-02 step=-3.2D-01 new=-3.0D-01
Restricting large step in mode 10 eval= 3.6D-02 step= 6.0D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 430.3
Time prior to 1st pass: 430.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5142311989 -9.93D+02 2.44D-03 1.26D-01 443.5
d= 0,ls=0.0,diis 2 -522.5313148143 -1.71D-02 1.30D-03 2.60D-02 457.0
d= 0,ls=0.0,diis 3 -522.5109211838 2.04D-02 1.07D-03 1.72D-01 470.5
d= 0,ls=0.0,diis 4 -522.5340545932 -2.31D-02 1.78D-04 5.31D-03 484.3
d= 0,ls=0.0,diis 5 -522.5345781896 -5.24D-04 5.76D-05 7.80D-04 497.9
d= 0,ls=0.0,diis 6 -522.5346440069 -6.58D-05 2.06D-05 6.59D-05 511.4
d= 0,ls=0.0,diis 7 -522.5346498256 -5.82D-06 8.83D-06 1.96D-05 525.1
d= 0,ls=0.0,diis 8 -522.5346515523 -1.73D-06 2.51D-06 1.05D-06 538.3
d= 0,ls=0.0,diis 9 -522.5346516505 -9.82D-08 9.40D-07 1.42D-07 552.0
Total DFT energy = -522.534651650496
One electron energy = -1618.275225337992
Coulomb energy = 690.280380937452
Exchange-Corr. energy = -65.095325129816
Nuclear repulsion energy = 470.555517879860
Numeric. integr. density = 66.000004247163
Total iterative time = 121.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.960857D+01
MO Center= -9.0D-02, -2.0D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469687 1 O s
14 0.025203 1 O s
Vector 2 Occ=2.000000D+00 E=-1.960089D+01
MO Center= -1.1D+00, -1.7D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469694 3 O s
Vector 3 Occ=2.000000D+00 E=-1.955562D+01
MO Center= 1.5D+00, 8.0D-01, -2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551287 10 O s 211 0.469650 10 O s
Vector 4 Occ=2.000000D+00 E=-1.493493D+01
MO Center= -7.8D-01, -8.4D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557525 2 N s 29 0.465646 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488914D+01
MO Center= 7.4D-02, 1.7D+00, -9.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465621 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485947D+01
MO Center= -5.5D-01, 1.3D+00, 6.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557320 6 N s 120 0.465691 6 N s
128 -0.031604 6 N s
Vector 7 Occ=2.000000D+00 E=-1.481695D+01
MO Center= 5.8D-01, -4.9D-01, -8.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557352 11 N s 238 0.465540 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075782D+01
MO Center= -2.1D-01, -9.5D-02, 1.9D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.562992 5 C s 93 0.462951 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074757D+01
MO Center= 8.5D-01, 6.5D-01, -1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563052 9 C s 184 0.462850 9 C s
196 -0.025108 9 C s
Vector 10 Occ=2.000000D+00 E=-1.609182D+00
MO Center= -4.0D-01, -3.0D-01, 7.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.290737 2 N s 6 0.227207 1 O s
60 0.203961 3 O s 124 0.186191 6 N s
151 0.185370 7 N s 10 0.182642 1 O s
64 0.168779 3 O s 97 0.164796 5 C s
41 0.135385 2 N s 128 0.122226 6 N s
Vector 11 Occ=2.000000D+00 E=-1.587149D+00
MO Center= -2.2D-01, 3.5D-01, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.283112 7 N s 124 0.246268 6 N s
33 -0.203824 2 N s 6 -0.190867 1 O s
60 -0.165841 3 O s 10 -0.155263 1 O s
155 0.147059 7 N s 128 0.135537 6 N s
64 -0.133956 3 O s 188 0.119732 9 C s
Vector 12 Occ=2.000000D+00 E=-1.500554D+00
MO Center= 1.2D+00, 7.7D-01, -2.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.464954 10 O s 219 0.323629 10 O s
188 0.263848 9 C s 211 -0.161442 10 O s
124 -0.124573 6 N s 210 -0.100991 10 O s
184 -0.100168 9 C s 218 0.099243 10 O pz
191 -0.087090 9 C pz 187 -0.082165 9 C pz
Vector 13 Occ=2.000000D+00 E=-1.464200D+00
MO Center= -6.5D-01, -1.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.400579 3 O s 6 -0.364081 1 O s
64 0.306748 3 O s 10 -0.291206 1 O s
68 -0.166228 3 O s 56 -0.137153 3 O s
2 0.125146 1 O s 14 0.123724 1 O s
35 0.103865 2 N py 55 -0.085580 3 O s
Vector 14 Occ=2.000000D+00 E=-1.412338D+00
MO Center= 2.8D-01, -5.4D-02, -5.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.397438 11 N s 246 0.266677 11 N s
97 0.225839 5 C s 151 -0.201708 7 N s
238 -0.145215 11 N s 6 -0.126384 1 O s
124 -0.106678 6 N s 10 -0.105341 1 O s
215 -0.092232 10 O s 237 -0.092096 11 N s
Vector 15 Occ=2.000000D+00 E=-1.308784D+00
MO Center= -3.0D-01, -2.0D-01, 4.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.238161 5 C s 33 0.226647 2 N s
37 0.205470 2 N s 60 -0.196032 3 O s
242 -0.176139 11 N s 64 -0.165256 3 O s
246 -0.165494 11 N s 6 -0.161913 1 O s
124 0.151252 6 N s 10 -0.142848 1 O s
Vector 16 Occ=2.000000D+00 E=-1.226238D+00
MO Center= -1.5D-01, 6.2D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.283072 7 N s 124 0.258440 6 N s
155 -0.249048 7 N s 128 0.237938 6 N s
33 -0.224970 2 N s 37 -0.175919 2 N s
41 0.149960 2 N s 6 0.144820 1 O s
10 0.128985 1 O s 99 0.127488 5 C py
Vector 17 Occ=2.000000D+00 E=-1.133425D+00
MO Center= 2.5D-01, 6.3D-01, -7.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.304030 7 N s 132 -0.233378 6 N s
188 -0.208366 9 C s 196 -0.179339 9 C s
242 0.172980 11 N s 126 0.147201 6 N py
153 0.142384 7 N py 244 -0.139890 11 N py
152 -0.136566 7 N px 154 0.131251 7 N pz
Vector 18 Occ=2.000000D+00 E=-1.083020D+00
MO Center= 2.9D-02, -9.5D-02, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.248092 5 C s 33 -0.182967 2 N s
245 0.166173 11 N pz 37 -0.128895 2 N s
60 0.127927 3 O s 188 -0.127889 9 C s
63 0.115487 3 O pz 190 0.114965 9 C py
243 -0.113487 11 N px 64 0.112606 3 O s
Vector 19 Occ=2.000000D+00 E=-1.048213D+00
MO Center= -1.4D-01, -7.4D-01, 4.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.207154 1 O py 35 -0.167659 2 N py
4 0.139940 1 O py 245 0.119932 11 N pz
12 0.118780 1 O py 31 -0.110470 2 N py
98 0.106472 5 C px 39 -0.102392 2 N py
100 -0.101525 5 C pz 128 -0.101279 6 N s
Vector 20 Occ=2.000000D+00 E=-9.944826D-01
MO Center= -5.2D-01, -3.7D-01, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.253024 3 O pz 36 -0.216315 2 N pz
59 0.169662 3 O pz 67 0.148694 3 O pz
32 -0.142817 2 N pz 100 0.126361 5 C pz
40 -0.119334 2 N pz 245 -0.119853 11 N pz
188 0.113775 9 C s 34 0.111668 2 N px
Vector 21 Occ=2.000000D+00 E=-9.873647D-01
MO Center= -2.5D-01, 1.5D-01, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.166057 1 O py 127 0.165702 6 N pz
153 0.156049 7 N py 99 0.153927 5 C py
41 0.129055 2 N s 126 -0.122535 6 N py
174 0.115427 8 H s 123 0.113588 6 N pz
4 0.112252 1 O py 128 0.110108 6 N s
Vector 22 Occ=2.000000D+00 E=-9.642491D-01
MO Center= -9.2D-02, 3.0D-01, -1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.145194 6 N px 152 0.131852 7 N px
37 -0.129662 2 N s 154 0.114992 7 N pz
100 0.112955 5 C pz 35 0.111290 2 N py
153 -0.111393 7 N py 34 0.103696 2 N px
98 0.100447 5 C px 190 0.099508 9 C py
Vector 23 Occ=2.000000D+00 E=-9.590469D-01
MO Center= 4.1D-01, 1.3D-01, -7.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.251456 11 N py 240 0.170190 11 N py
153 0.167081 7 N py 190 -0.167716 9 C py
265 -0.164690 12 H s 159 0.136275 7 N s
248 0.124662 11 N py 264 -0.117737 12 H s
186 -0.114933 9 C py 149 0.110685 7 N py
Vector 24 Occ=2.000000D+00 E=-9.222793D-01
MO Center= -2.5D-01, -3.0D-01, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.201686 1 O s 37 -0.173422 2 N s
7 0.171751 1 O px 34 0.158032 2 N px
152 -0.154466 7 N px 6 0.135304 1 O s
41 0.124485 2 N s 35 0.122931 2 N py
3 0.118706 1 O px 11 0.116535 1 O px
Vector 25 Occ=2.000000D+00 E=-8.677075D-01
MO Center= 1.5D+00, 7.8D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.428919 10 O s 215 0.294292 10 O s
218 -0.272825 10 O pz 188 -0.216484 9 C s
216 0.198130 10 O px 214 -0.196974 10 O pz
192 -0.173781 9 C s 191 0.156582 9 C pz
212 0.142829 10 O px 222 -0.142547 10 O pz
Vector 26 Occ=2.000000D+00 E=-8.386708D-01
MO Center= -8.2D-01, -4.5D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.304919 3 O s 62 0.300885 3 O py
66 0.214656 3 O py 159 0.215532 7 N s
58 0.209379 3 O py 60 0.203322 3 O s
132 -0.186390 6 N s 9 -0.154568 1 O pz
83 -0.147486 4 H s 13 -0.130392 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.267334D-01
MO Center= 6.3D-01, 7.0D-01, -1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.190841 10 O px 189 0.165710 9 C px
125 -0.164504 6 N px 220 0.143370 10 O px
243 0.137471 11 N px 218 0.135410 10 O pz
191 0.132042 9 C pz 212 0.128618 10 O px
152 -0.121913 7 N px 129 -0.115358 6 N px
Vector 28 Occ=2.000000D+00 E=-8.114145D-01
MO Center= -8.9D-02, -8.5D-01, 7.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.240040 1 O px 10 0.223807 1 O s
11 0.187510 1 O px 3 0.165799 1 O px
6 0.158218 1 O s 61 -0.147632 3 O px
98 -0.128015 5 C px 34 -0.123050 2 N px
275 -0.123221 13 H s 65 -0.121492 3 O px
Vector 29 Occ=2.000000D+00 E=-7.934760D-01
MO Center= -1.9D-01, 1.1D+00, -3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.404135 6 N s 124 0.230557 6 N s
126 0.218332 6 N py 125 -0.169512 6 N px
127 0.165171 6 N pz 155 -0.164874 7 N s
130 0.161661 6 N py 217 0.159163 10 O py
122 0.147943 6 N py 99 -0.121532 5 C py
Vector 30 Occ=2.000000D+00 E=-7.805127D-01
MO Center= -3.3D-02, -2.4D-01, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.247927 3 O px 65 0.211493 3 O px
57 0.168939 3 O px 243 -0.163558 11 N px
7 -0.131219 1 O px 247 -0.130185 11 N px
41 0.127208 2 N s 216 0.126259 10 O px
245 -0.112952 11 N pz 98 -0.111401 5 C px
Vector 31 Occ=2.000000D+00 E=-7.537222D-01
MO Center= -2.8D-01, -1.5D+00, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.370255 1 O pz 13 0.340961 1 O pz
5 0.255023 1 O pz 159 0.189828 7 N s
62 0.178868 3 O py 132 -0.177048 6 N s
66 0.148004 3 O py 7 -0.137147 1 O px
41 0.126541 2 N s 58 0.122552 3 O py
Vector 32 Occ=2.000000D+00 E=-7.167554D-01
MO Center= 1.0D+00, 8.0D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.368021 10 O py 221 0.297575 10 O py
213 0.253293 10 O py 159 -0.194852 7 N s
128 -0.160578 6 N s 132 0.116557 6 N s
216 -0.105162 10 O px 41 0.099223 2 N s
127 -0.095653 6 N pz 162 -0.094915 7 N pz
Vector 33 Occ=2.000000D+00 E=-6.765494D-01
MO Center= -3.4D-01, -2.9D-01, 7.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.287577 3 O px 65 0.265837 3 O px
34 -0.197915 2 N px 57 0.197824 3 O px
196 0.170438 9 C s 38 -0.156725 2 N px
243 0.137912 11 N px 30 -0.131679 2 N px
37 0.131178 2 N s 105 -0.130624 5 C s
Vector 34 Occ=0.000000D+00 E=-5.866996D-01
MO Center= -1.7D-01, 5.7D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.196889 6 N px 125 -0.194219 6 N px
156 0.192475 7 N px 34 0.189874 2 N px
152 0.186644 7 N px 38 0.163189 2 N px
37 -0.151962 2 N s 127 -0.151899 6 N pz
131 -0.149151 6 N pz 158 0.147308 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.338086D-01
MO Center= -2.9D-01, 1.7D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.409143 2 N s 102 0.338633 5 C px
98 0.285237 5 C px 37 0.276746 2 N s
104 0.271815 5 C pz 129 -0.261196 6 N px
125 -0.211875 6 N px 131 -0.205861 6 N pz
247 -0.180126 11 N px 94 0.179023 5 C px
Vector 36 Occ=0.000000D+00 E=-3.823596D-01
MO Center= 8.2D-01, 6.0D-01, -1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.480387 9 C px 195 0.322739 9 C pz
189 0.320366 9 C px 220 -0.236205 10 O px
191 0.231551 9 C pz 216 -0.204416 10 O px
185 0.202919 9 C px 247 -0.203792 11 N px
196 0.189108 9 C s 222 -0.181529 10 O pz
Vector 37 Occ=0.000000D+00 E=-3.524154D-01
MO Center= -3.3D-01, -1.0D+00, 5.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.595358 1 O s 10 0.454973 1 O s
68 -0.377154 3 O s 246 0.378581 11 N s
196 -0.361014 9 C s 39 0.325781 2 N py
43 0.321519 2 N py 132 -0.306402 6 N s
155 0.307766 7 N s 159 0.279119 7 N s
Vector 38 Occ=0.000000D+00 E=-3.316803D-01
MO Center= -1.5D-01, -6.6D-01, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.024204 6 N s 159 -0.468459 7 N s
266 -0.457990 12 H s 68 0.436727 3 O s
196 -0.433437 9 C s 128 0.394911 6 N s
162 -0.366935 7 N pz 64 0.304998 3 O s
155 0.294897 7 N s 246 0.291052 11 N s
Vector 39 Occ=0.000000D+00 E=-3.204746D-01
MO Center= -2.5D-01, -5.9D-01, 6.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.202630 2 N s 196 -0.816295 9 C s
37 0.727688 2 N s 14 -0.503696 1 O s
276 0.458810 13 H s 68 -0.456060 3 O s
246 0.387266 11 N s 10 -0.378138 1 O s
108 -0.358644 5 C pz 33 0.332740 2 N s
Vector 40 Occ=0.000000D+00 E=-3.095045D-01
MO Center= -3.7D-01, 8.4D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.778507 7 N s 175 -0.720298 8 H s
105 0.650035 5 C s 41 -0.535345 2 N s
155 0.537048 7 N s 37 -0.458729 2 N s
276 0.319644 13 H s 14 -0.310097 1 O s
266 -0.305584 12 H s 250 0.296722 11 N s
Vector 41 Occ=0.000000D+00 E=-2.930958D-01
MO Center= 9.4D-02, -3.1D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.655640 2 N s 266 0.646794 12 H s
132 -0.583865 6 N s 196 -0.495282 9 C s
267 0.469158 12 H s 250 -0.444696 11 N s
159 0.434547 7 N s 175 -0.419394 8 H s
84 -0.413534 4 H s 101 0.354651 5 C s
Vector 42 Occ=0.000000D+00 E=-2.785776D-01
MO Center= -1.1D-02, -2.3D-01, 1.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.220301 5 C s 132 -1.070928 6 N s
159 0.974774 7 N s 41 0.916984 2 N s
14 -0.642135 1 O s 107 0.523764 5 C py
37 0.520035 2 N s 192 -0.512533 9 C s
266 -0.465632 12 H s 84 -0.440144 4 H s
Vector 43 Occ=0.000000D+00 E=-2.604143D-01
MO Center= -3.7D-01, -9.9D-01, 1.3D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.850090 6 N s 84 0.718384 4 H s
196 -0.685360 9 C s 276 -0.586689 13 H s
106 0.514399 5 C px 85 0.478648 4 H s
68 -0.453104 3 O s 14 0.420789 1 O s
159 -0.390674 7 N s 107 0.318742 5 C py
Vector 44 Occ=0.000000D+00 E=-2.446165D-01
MO Center= 4.1D-02, 1.6D-01, -7.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.818328 6 N s 159 -1.158263 7 N s
41 1.148920 2 N s 196 -1.087287 9 C s
162 -0.911666 7 N pz 192 -0.808713 9 C s
105 0.718708 5 C s 253 -0.615528 11 N pz
108 -0.561580 5 C pz 160 0.510529 7 N px
Vector 45 Occ=0.000000D+00 E=-2.372695D-01
MO Center= 1.5D-01, 7.1D-01, -4.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.668866 9 C s 105 1.523588 5 C s
192 -0.980300 9 C s 14 -0.720125 1 O s
107 0.692551 5 C py 159 -0.617847 7 N s
68 0.537606 3 O s 101 0.434004 5 C s
108 0.429166 5 C pz 135 -0.425490 6 N pz
Vector 46 Occ=0.000000D+00 E=-2.327995D-01
MO Center= 8.9D-02, 2.6D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.835699 6 N s 159 -0.868821 7 N s
276 0.855154 13 H s 106 0.767648 5 C px
162 -0.602112 7 N pz 160 0.556136 7 N px
223 -0.515030 10 O s 16 0.429561 1 O py
128 0.425924 6 N s 197 0.407210 9 C px
Vector 47 Occ=0.000000D+00 E=-2.123124D-01
MO Center= 1.2D-01, -1.3D-01, -2.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.415386 2 N s 14 -1.177372 1 O s
108 -0.900553 5 C pz 107 0.844414 5 C py
159 -0.805296 7 N s 101 0.785652 5 C s
267 -0.682319 12 H s 68 -0.582834 3 O s
155 -0.572561 7 N s 192 0.503977 9 C s
Vector 48 Occ=0.000000D+00 E=-1.939512D-01
MO Center= -6.0D-01, -4.8D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.534102 6 N s 159 -3.404089 7 N s
106 -1.376650 5 C px 250 1.236353 11 N s
101 0.960162 5 C s 162 -0.928294 7 N pz
197 0.879890 9 C px 160 0.852576 7 N px
135 -0.824741 6 N pz 133 0.804854 6 N px
Vector 49 Occ=0.000000D+00 E=-1.907983D-01
MO Center= 3.2D-01, 4.3D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.708898 6 N s 159 -1.575084 7 N s
196 -1.401116 9 C s 162 -0.999711 7 N pz
250 0.914612 11 N s 252 0.815720 11 N py
105 0.780233 5 C s 101 0.743167 5 C s
251 0.685298 11 N px 199 -0.597310 9 C pz
Vector 50 Occ=0.000000D+00 E=-1.856462D-01
MO Center= -2.5D-01, 1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.343688 6 N s 159 -6.161250 7 N s
107 -2.664122 5 C py 105 2.007715 5 C s
41 -1.836585 2 N s 162 -1.613058 7 N pz
161 1.410967 7 N py 252 1.192991 11 N py
135 -1.167245 6 N pz 133 0.917063 6 N px
Vector 51 Occ=0.000000D+00 E=-1.772558D-01
MO Center= 2.5D-01, 3.3D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.271883 9 C s 199 1.569476 9 C pz
105 -1.261652 5 C s 101 -1.175430 5 C s
106 -0.955333 5 C px 159 -0.900222 7 N s
107 -0.832683 5 C py 253 0.711495 11 N pz
176 -0.530396 8 H s 132 0.526955 6 N s
Vector 52 Occ=0.000000D+00 E=-1.657201D-01
MO Center= 8.2D-01, 9.5D-02, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.893965 2 N s 132 2.801627 6 N s
196 -2.666618 9 C s 108 -1.689847 5 C pz
198 1.660326 9 C py 252 -1.372388 11 N py
68 -1.258988 3 O s 159 -1.070015 7 N s
44 1.009673 2 N pz 105 0.937236 5 C s
Vector 53 Occ=0.000000D+00 E=-1.571349D-01
MO Center= -2.7D-01, 6.0D-01, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.728531 2 N s 108 -4.040527 5 C pz
196 -3.575951 9 C s 68 -2.299636 3 O s
106 1.756379 5 C px 44 1.649619 2 N pz
161 1.252299 7 N py 14 -1.022077 1 O s
84 0.928716 4 H s 198 -0.856056 9 C py
Vector 54 Occ=0.000000D+00 E=-1.521968D-01
MO Center= 3.4D-01, -1.1D+00, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.376493 9 C s 159 1.949694 7 N s
250 -1.539816 11 N s 14 -1.511863 1 O s
267 -1.487705 12 H s 105 -1.425602 5 C s
43 -1.326815 2 N py 134 -1.266003 6 N py
198 -1.245539 9 C py 276 1.231944 13 H s
Vector 55 Occ=0.000000D+00 E=-1.436006D-01
MO Center= -5.6D-01, -6.0D-01, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.194637 7 N s 132 4.822163 6 N s
161 2.043856 7 N py 44 1.923437 2 N pz
42 -1.550208 2 N px 41 -1.304676 2 N s
250 1.252387 11 N s 133 1.177211 6 N px
107 1.088061 5 C py 197 -1.076182 9 C px
Vector 56 Occ=0.000000D+00 E=-1.362651D-01
MO Center= -2.2D-01, -6.7D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.058369 7 N s 132 -3.662965 6 N s
105 2.114302 5 C s 162 1.719814 7 N pz
43 -1.499922 2 N py 199 -1.374863 9 C pz
107 -1.359712 5 C py 135 1.352184 6 N pz
44 1.329960 2 N pz 14 -1.253281 1 O s
Vector 57 Occ=0.000000D+00 E=-1.277426D-01
MO Center= -6.9D-01, 1.5D-01, 7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.749966 2 N s 68 -2.538534 3 O s
105 1.964328 5 C s 132 1.912099 6 N s
196 -1.793086 9 C s 159 -1.679274 7 N s
135 -1.325798 6 N pz 43 1.317843 2 N py
160 1.239539 7 N px 176 -1.176820 8 H s
Vector 58 Occ=0.000000D+00 E=-1.181054D-01
MO Center= 4.6D-01, -1.0D+00, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.802629 12 H s 250 3.448872 11 N s
105 -2.557510 5 C s 107 2.163402 5 C py
106 -1.700742 5 C px 176 -1.635211 8 H s
196 -1.627549 9 C s 41 1.435389 2 N s
198 1.344914 9 C py 161 1.306246 7 N py
Vector 59 Occ=0.000000D+00 E=-1.153105D-01
MO Center= 3.6D-01, 5.9D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.761427 9 C s 105 6.592195 5 C s
108 -3.418012 5 C pz 199 -2.826569 9 C pz
107 2.776024 5 C py 159 2.743294 7 N s
197 2.446600 9 C px 250 -2.444031 11 N s
134 -1.916897 6 N py 68 1.872518 3 O s
Vector 60 Occ=0.000000D+00 E=-1.091281D-01
MO Center= 1.5D-01, 7.0D-01, -7.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.104324 6 N s 108 -4.045107 5 C pz
105 3.787222 5 C s 196 -3.595652 9 C s
159 3.284986 7 N s 250 2.885705 11 N s
135 2.758627 6 N pz 106 2.282313 5 C px
199 -1.939478 9 C pz 197 1.496036 9 C px
Vector 61 Occ=0.000000D+00 E=-1.040746D-01
MO Center= -6.6D-01, 6.4D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.808174 5 C s 196 -4.800408 9 C s
41 -2.788506 2 N s 199 -1.961016 9 C pz
108 -1.714251 5 C pz 134 1.660620 6 N py
250 -1.595543 11 N s 159 -1.478642 7 N s
14 1.401435 1 O s 197 1.314601 9 C px
Vector 62 Occ=0.000000D+00 E=-9.756371D-02
MO Center= 2.0D-02, 3.6D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.906843 7 N s 132 -5.688804 6 N s
196 -5.342796 9 C s 108 -3.574182 5 C pz
41 3.151748 2 N s 199 -2.882451 9 C pz
162 2.577240 7 N pz 105 2.218674 5 C s
106 1.887515 5 C px 133 -1.694200 6 N px
Vector 63 Occ=0.000000D+00 E=-8.977524D-02
MO Center= 4.0D-01, 1.0D+00, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.466730 9 C s 105 -6.476971 5 C s
108 5.610757 5 C pz 41 -4.487786 2 N s
107 -4.127832 5 C py 199 3.540716 9 C pz
176 -2.725775 8 H s 132 -2.623790 6 N s
160 -2.212873 7 N px 197 -2.211785 9 C px
Vector 64 Occ=0.000000D+00 E=-8.382200D-02
MO Center= -6.2D-01, -8.1D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.523528 9 C s 107 -4.975946 5 C py
41 -4.491378 2 N s 105 -2.628340 5 C s
252 2.609535 11 N py 108 2.577355 5 C pz
44 -2.545204 2 N pz 132 -2.527635 6 N s
197 -2.236153 9 C px 43 2.224354 2 N py
Vector 65 Occ=0.000000D+00 E=-7.554470D-02
MO Center= -6.4D-01, -2.4D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.996321 7 N s 132 -5.878114 6 N s
43 3.741039 2 N py 108 2.378411 5 C pz
107 -2.230615 5 C py 14 2.207439 1 O s
106 2.146567 5 C px 162 2.090056 7 N pz
160 -1.834440 7 N px 251 -1.603835 11 N px
Vector 66 Occ=0.000000D+00 E=-6.787932D-02
MO Center= -5.0D-01, -3.4D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.307009 7 N s 105 -6.705618 5 C s
44 -4.519280 2 N pz 250 4.470213 11 N s
108 3.460553 5 C pz 68 3.242372 3 O s
196 -2.348616 9 C s 43 -2.026385 2 N py
101 -1.989167 5 C s 175 -1.549967 8 H s
Vector 67 Occ=0.000000D+00 E=-6.069068D-02
MO Center= 7.7D-01, -8.4D-01, -8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.561705 9 C s 159 6.220655 7 N s
41 -5.735999 2 N s 132 -4.459186 6 N s
250 -4.362776 11 N s 267 -3.657257 12 H s
108 3.248627 5 C pz 198 -2.935679 9 C py
252 -2.620581 11 N py 199 2.128800 9 C pz
Vector 68 Occ=0.000000D+00 E=-5.545605D-02
MO Center= 6.1D-01, 4.0D-01, 7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.738165 7 N s 105 -6.263942 5 C s
41 6.198458 2 N s 44 3.740567 2 N pz
106 -3.647143 5 C px 250 3.627833 11 N s
107 -3.429785 5 C py 14 -2.688916 1 O s
68 -2.559025 3 O s 132 -2.064962 6 N s
Vector 69 Occ=0.000000D+00 E=-4.653381D-02
MO Center= 2.9D-02, -8.5D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.655579 7 N s 196 -3.696563 9 C s
41 -3.473205 2 N s 250 2.621221 11 N s
175 -2.054724 8 H s 16 1.826497 1 O py
105 1.752637 5 C s 133 -1.677957 6 N px
267 -1.681923 12 H s 277 1.591756 13 H s
Vector 70 Occ=0.000000D+00 E=-3.894881D-02
MO Center= 4.2D-01, -4.0D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.730690 5 C s 196 -15.995466 9 C s
108 -6.291646 5 C pz 253 -4.617264 11 N pz
132 3.711960 6 N s 198 3.728606 9 C py
159 -3.554026 7 N s 106 3.496219 5 C px
199 -3.267774 9 C pz 251 3.068568 11 N px
Vector 71 Occ=0.000000D+00 E=-2.690131D-02
MO Center= 1.1D-01, 3.6D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.954355 6 N s 159 -16.892920 7 N s
41 -8.541083 2 N s 162 -6.514590 7 N pz
135 -5.793963 6 N pz 198 -5.183154 9 C py
160 4.651273 7 N px 108 4.600075 5 C pz
134 3.564835 6 N py 196 3.129582 9 C s
Vector 72 Occ=0.000000D+00 E=-2.357030D-02
MO Center= -1.9D-01, -1.1D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.330489 2 N s 105 -10.375895 5 C s
196 6.515707 9 C s 43 4.862057 2 N py
159 -4.421303 7 N s 252 -4.171567 11 N py
250 2.951348 11 N s 68 -2.826182 3 O s
266 -2.437477 12 H s 101 -2.353233 5 C s
Vector 73 Occ=0.000000D+00 E=-1.892382D-02
MO Center= -5.0D-01, -1.4D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.571722 11 N s 159 -7.393099 7 N s
105 -6.236344 5 C s 132 4.784557 6 N s
42 -3.546530 2 N px 108 2.760493 5 C pz
135 -2.713974 6 N pz 69 1.937616 3 O px
175 1.732718 8 H s 44 1.669408 2 N pz
Vector 74 Occ=0.000000D+00 E=-1.174060D-02
MO Center= -8.4D-01, 4.7D-03, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 10.919408 5 C pz 250 10.394499 11 N s
196 10.226411 9 C s 106 -8.575527 5 C px
105 -6.858314 5 C s 41 -5.335436 2 N s
135 -3.600150 6 N pz 42 3.382688 2 N px
266 -3.377319 12 H s 252 -3.239239 11 N py
Vector 75 Occ=0.000000D+00 E=-3.067100D-03
MO Center= -7.9D-01, -2.7D-02, 7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.489363 2 N s 159 -12.740084 7 N s
108 -9.362385 5 C pz 132 8.946319 6 N s
107 8.049517 5 C py 196 -6.965843 9 C s
14 -5.462530 1 O s 250 -5.268349 11 N s
106 4.960756 5 C px 161 4.704249 7 N py
Vector 76 Occ=0.000000D+00 E= 6.011942D-03
MO Center= -4.7D-02, -5.6D-02, 2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.665781 7 N s 41 -7.343387 2 N s
14 6.573649 1 O s 43 6.498742 2 N py
105 6.235087 5 C s 107 -6.123049 5 C py
42 -4.869090 2 N px 250 -4.383444 11 N s
132 -3.960866 6 N s 106 3.901639 5 C px
Vector 77 Occ=0.000000D+00 E= 1.537916D-02
MO Center= 8.5D-02, -3.5D-01, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.745027 7 N s 250 -6.523716 11 N s
132 -5.631113 6 N s 107 -5.413015 5 C py
276 -4.942073 13 H s 162 4.003147 7 N pz
41 3.972223 2 N s 42 3.822537 2 N px
16 -3.268190 1 O py 133 -3.064498 6 N px
Vector 78 Occ=0.000000D+00 E= 2.629262D-02
MO Center= 1.4D-01, 9.0D-01, -5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 28.911353 6 N s 159 -20.491543 7 N s
196 17.001615 9 C s 41 -13.815867 2 N s
105 -12.324977 5 C s 108 7.660392 5 C pz
107 -6.162201 5 C py 161 4.579888 7 N py
133 4.437374 6 N px 135 -4.394895 6 N pz
Vector 79 Occ=0.000000D+00 E= 3.426077D-02
MO Center= 4.2D-01, 4.7D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.837086 2 N s 159 -8.070509 7 N s
132 6.640755 6 N s 250 -6.319527 11 N s
108 -4.869855 5 C pz 196 -4.805414 9 C s
105 4.709509 5 C s 42 4.102963 2 N px
197 3.089168 9 C px 68 -3.053074 3 O s
Vector 80 Occ=0.000000D+00 E= 3.949108D-02
MO Center= 4.1D-01, 7.2D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.444041 6 N s 159 -22.407946 7 N s
135 -7.569218 6 N pz 108 6.641240 5 C pz
162 -5.583912 7 N pz 41 -5.043443 2 N s
134 4.797636 6 N py 160 4.643008 7 N px
196 4.067966 9 C s 107 -4.044862 5 C py
Vector 81 Occ=0.000000D+00 E= 6.144960D-02
MO Center= 2.8D-01, 8.8D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.741716 2 N s 196 -12.140879 9 C s
105 9.333250 5 C s 108 -9.077496 5 C pz
159 6.931482 7 N s 252 -5.694353 11 N py
161 -4.671055 7 N py 223 -4.472526 10 O s
106 4.122504 5 C px 266 -4.045020 12 H s
Vector 82 Occ=0.000000D+00 E= 6.524876D-02
MO Center= 3.7D-01, 8.0D-01, -8.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.492680 7 N s 132 -10.262415 6 N s
161 -9.896299 7 N py 250 -8.175913 11 N s
41 6.740815 2 N s 252 -6.494293 11 N py
14 -5.676770 1 O s 105 -4.866103 5 C s
162 4.586967 7 N pz 175 4.584128 8 H s
Vector 83 Occ=0.000000D+00 E= 8.135312D-02
MO Center= 1.5D+00, 9.4D-01, -2.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 35.843516 6 N s 159 -35.884059 7 N s
105 -25.272117 5 C s 196 24.441154 9 C s
199 10.937863 9 C pz 108 9.883396 5 C pz
135 -9.021143 6 N pz 162 -8.167276 7 N pz
197 -6.981767 9 C px 160 6.105117 7 N px
Vector 84 Occ=0.000000D+00 E= 8.732222D-02
MO Center= 2.4D-01, 7.1D-02, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -23.524992 9 C s 105 22.508802 5 C s
108 -11.782788 5 C pz 14 10.702356 1 O s
132 -9.611544 6 N s 250 -8.380217 11 N s
159 7.784097 7 N s 106 7.464173 5 C px
68 -7.055879 3 O s 199 -6.778192 9 C pz
Vector 85 Occ=0.000000D+00 E= 8.915250D-02
MO Center= 4.5D-01, 2.7D-02, -7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.217118 7 N s 132 -14.288297 6 N s
41 8.021938 2 N s 14 -7.289645 1 O s
43 -5.488430 2 N py 134 -4.947708 6 N py
107 4.209865 5 C py 198 -4.108729 9 C py
162 3.995004 7 N pz 135 3.578493 6 N pz
Vector 86 Occ=0.000000D+00 E= 1.014774D-01
MO Center= -1.4D-01, -1.2D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.832310 6 N s 159 -14.441620 7 N s
68 12.377724 3 O s 41 -11.265035 2 N s
135 -6.348203 6 N pz 162 -5.440121 7 N pz
44 -4.740707 2 N pz 160 4.688591 7 N px
14 4.433793 1 O s 134 3.679399 6 N py
Vector 87 Occ=0.000000D+00 E= 1.190483D-01
MO Center= -4.5D-01, -3.2D-02, 1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.446760 7 N s 132 -43.615198 6 N s
135 17.673365 6 N pz 162 12.482715 7 N pz
134 -12.289925 6 N py 160 -9.927435 7 N px
14 -9.030578 1 O s 133 -8.680928 6 N px
223 8.270776 10 O s 68 7.757869 3 O s
Vector 88 Occ=0.000000D+00 E= 1.231550D-01
MO Center= -2.9D-01, -1.0D-01, 8.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.638594 7 N s 41 17.474651 2 N s
68 -13.972743 3 O s 132 12.714237 6 N s
135 -10.310837 6 N pz 134 8.654109 6 N py
14 -7.799756 1 O s 84 7.133889 4 H s
70 5.863826 3 O py 160 5.074773 7 N px
Vector 89 Occ=0.000000D+00 E= 1.512492D-01
MO Center= 2.2D-01, 4.1D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.236563 6 N s 159 -11.880971 7 N s
196 9.872910 9 C s 223 -6.595404 10 O s
105 -6.214280 5 C s 14 5.314928 1 O s
68 -4.637563 3 O s 250 -4.454380 11 N s
175 4.366560 8 H s 43 3.962523 2 N py
Vector 90 Occ=0.000000D+00 E= 1.531382D-01
MO Center= 1.4D-03, 1.4D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.978112 7 N s 132 -32.642852 6 N s
135 12.040413 6 N pz 41 9.832457 2 N s
68 -8.840974 3 O s 162 7.867922 7 N pz
134 -6.905077 6 N py 160 -6.779251 7 N px
253 -6.613135 11 N pz 133 -6.288066 6 N px
Vector 91 Occ=0.000000D+00 E= 1.964243D-01
MO Center= -7.5D-01, -1.3D+00, 1.5D+00, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.838601 7 N s 132 -14.337771 6 N s
41 -6.170922 2 N s 84 -5.665901 4 H s
135 5.505346 6 N pz 14 5.243338 1 O s
250 4.874525 11 N s 276 -4.865371 13 H s
162 4.147564 7 N pz 133 -3.338896 6 N px
Vector 92 Occ=0.000000D+00 E= 2.035483D-01
MO Center= -7.0D-01, -1.7D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 4.402394 4 H s 276 -3.840539 13 H s
68 -3.722982 3 O s 101 -2.630307 5 C s
250 2.586342 11 N s 196 2.421288 9 C s
108 1.838872 5 C pz 44 1.722541 2 N pz
252 -1.707251 11 N py 159 -1.688695 7 N s
Vector 93 Occ=0.000000D+00 E= 2.467710D-01
MO Center= -2.2D-01, -4.7D-01, 6.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.300913 2 N s 14 -5.106559 1 O s
68 -4.711491 3 O s 250 -4.574931 11 N s
132 -4.529451 6 N s 108 -3.622587 5 C pz
42 3.115114 2 N px 44 3.028145 2 N pz
266 2.509680 12 H s 103 2.074590 5 C py
Vector 94 Occ=0.000000D+00 E= 2.507701D-01
MO Center= -9.8D-04, -5.2D-01, 1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.512915 7 N s 132 13.246971 6 N s
250 10.054586 11 N s 135 -6.778968 6 N pz
105 -6.523384 5 C s 68 -5.989121 3 O s
162 -5.013102 7 N pz 134 4.957679 6 N py
266 -4.853298 12 H s 43 4.828374 2 N py
Vector 95 Occ=0.000000D+00 E= 2.660208D-01
MO Center= 1.1D-01, 6.2D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.024210 6 N s 159 -6.537550 7 N s
135 -3.284161 6 N pz 252 3.137251 11 N py
175 -3.026363 8 H s 161 2.601363 7 N py
41 -2.505694 2 N s 107 -2.072253 5 C py
195 -1.894344 9 C pz 162 -1.840966 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.671400D-01
MO Center= 1.8D-01, 1.6D-01, -5.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.519224 3 O s 41 -6.224436 2 N s
44 -5.860182 2 N pz 43 -3.978105 2 N py
252 -3.908619 11 N py 107 3.755848 5 C py
223 3.258875 10 O s 175 2.674122 8 H s
193 -2.672033 9 C px 14 -2.058547 1 O s
Vector 97 Occ=0.000000D+00 E= 2.719873D-01
MO Center= 4.9D-02, 3.9D-01, -5.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.264941 2 N s 159 -8.477921 7 N s
175 6.499675 8 H s 196 -6.462453 9 C s
108 -5.694943 5 C pz 161 -5.144654 7 N py
68 -4.965043 3 O s 107 4.150564 5 C py
252 -4.059228 11 N py 266 -3.529830 12 H s
Vector 98 Occ=0.000000D+00 E= 2.879103D-01
MO Center= 2.5D-01, 4.8D-01, -7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 7.174379 7 N py 250 -7.162663 11 N s
159 -6.405130 7 N s 105 6.351430 5 C s
175 -5.464082 8 H s 132 5.064756 6 N s
192 3.372045 9 C s 162 -2.960149 7 N pz
266 2.924328 12 H s 108 -2.835148 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.900323D-01
MO Center= 5.6D-02, -5.3D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.875579 6 N s 159 -11.252578 7 N s
105 -9.493186 5 C s 196 7.356751 9 C s
108 6.556485 5 C pz 250 6.059151 11 N s
266 -4.912067 12 H s 43 -4.742239 2 N py
106 -4.363123 5 C px 42 3.494463 2 N px
Vector 100 Occ=0.000000D+00 E= 3.169778D-01
MO Center= 5.6D-01, 1.0D-02, -8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.911317 7 N s 41 9.274229 2 N s
68 -5.645623 3 O s 266 -4.827637 12 H s
251 4.684070 11 N px 253 -4.326912 11 N pz
101 4.068177 5 C s 132 3.948180 6 N s
105 3.719725 5 C s 198 3.699569 9 C py
Vector 101 Occ=0.000000D+00 E= 3.284933D-01
MO Center= -7.8D-02, 7.0D-01, -2.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.462928 2 N s 101 -5.859440 5 C s
108 -3.443882 5 C pz 196 -3.045353 9 C s
84 -2.665145 4 H s 37 2.375961 2 N s
105 2.139624 5 C s 40 -2.020479 2 N pz
104 -2.001713 5 C pz 160 -1.947729 7 N px
Vector 102 Occ=0.000000D+00 E= 3.323742D-01
MO Center= -2.3D-01, -1.3D-01, 3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.168767 2 N s 101 -6.841883 5 C s
159 -6.012811 7 N s 68 -4.081684 3 O s
132 3.952001 6 N s 42 3.746963 2 N px
14 -3.025774 1 O s 108 -3.026677 5 C pz
44 2.916833 2 N pz 37 2.892962 2 N s
Vector 103 Occ=0.000000D+00 E= 3.384011D-01
MO Center= -3.2D-01, 1.4D-01, 2.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.562429 2 N s 159 11.496720 7 N s
250 -5.943239 11 N s 132 -5.738328 6 N s
135 4.873088 6 N pz 104 -4.727353 5 C pz
108 -4.468574 5 C pz 134 -4.477587 6 N py
102 4.446254 5 C px 68 -3.817539 3 O s
Vector 104 Occ=0.000000D+00 E= 3.552321D-01
MO Center= 9.2D-02, 3.7D-01, -3.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.140099 2 N s 250 -5.606269 11 N s
14 -4.521548 1 O s 196 -4.126189 9 C s
194 -4.080479 9 C py 162 -3.723966 7 N pz
108 -3.562288 5 C pz 252 -3.357297 11 N py
198 -3.204143 9 C py 160 2.875160 7 N px
Vector 105 Occ=0.000000D+00 E= 3.750888D-01
MO Center= -2.3D-01, 2.4D-01, -3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.990768 5 C s 196 6.432926 9 C s
41 -6.339995 2 N s 192 -3.800405 9 C s
104 -3.584200 5 C pz 107 -3.361099 5 C py
108 3.105883 5 C pz 68 3.033046 3 O s
159 -3.026806 7 N s 162 2.492675 7 N pz
Vector 106 Occ=0.000000D+00 E= 3.766738D-01
MO Center= 8.4D-02, 3.2D-01, -2.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.129240 7 N s 250 -10.656428 11 N s
132 -9.857635 6 N s 105 9.672904 5 C s
196 -6.784783 9 C s 108 -6.418278 5 C pz
106 5.013530 5 C px 194 -3.984514 9 C py
223 3.933511 10 O s 135 3.821250 6 N pz
Vector 107 Occ=0.000000D+00 E= 4.022717D-01
MO Center= 4.1D-02, 5.1D-02, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.622341 6 N s 101 -5.177304 5 C s
41 -5.073809 2 N s 128 4.347704 6 N s
161 3.321742 7 N py 103 -3.033722 5 C py
105 2.990004 5 C s 196 -2.802911 9 C s
107 -2.609771 5 C py 159 -2.444797 7 N s
Vector 108 Occ=0.000000D+00 E= 4.209017D-01
MO Center= -1.7D-01, -3.1D-02, 5.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.359147 7 N s 132 13.271593 6 N s
105 -9.281648 5 C s 196 8.092070 9 C s
41 7.489218 2 N s 14 -5.838927 1 O s
135 -5.424120 6 N pz 134 4.627346 6 N py
68 -4.152156 3 O s 253 3.742074 11 N pz
Vector 109 Occ=0.000000D+00 E= 4.279394D-01
MO Center= -3.3D-01, 2.4D-01, 1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.259243 2 N s 250 -4.266308 11 N s
161 -3.955009 7 N py 14 -3.718420 1 O s
132 -3.678199 6 N s 252 -3.644445 11 N py
107 3.290458 5 C py 155 3.112442 7 N s
175 3.105215 8 H s 68 -2.660233 3 O s
Vector 110 Occ=0.000000D+00 E= 4.360715D-01
MO Center= -1.3D-01, 4.2D-01, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.919041 5 C s 132 -9.804764 6 N s
196 -9.511159 9 C s 159 7.968631 7 N s
250 -7.174292 11 N s 108 -6.980400 5 C pz
101 6.235645 5 C s 223 6.219481 10 O s
252 -3.996348 11 N py 246 -3.586117 11 N s
Vector 111 Occ=0.000000D+00 E= 4.458169D-01
MO Center= -1.7D-01, 4.0D-01, 2.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -10.527482 5 C s 41 9.955824 2 N s
196 8.911393 9 C s 223 -5.234028 10 O s
106 -4.528131 5 C px 42 4.004495 2 N px
195 -3.516126 9 C pz 108 3.265615 5 C pz
132 -2.906693 6 N s 193 2.828375 9 C px
Vector 112 Occ=0.000000D+00 E= 4.587850D-01
MO Center= 2.0D-01, 2.2D-02, -3.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.429754 9 C s 101 8.683363 5 C s
250 -6.298117 11 N s 223 -5.775993 10 O s
252 -5.104183 11 N py 196 4.504987 9 C s
103 4.462524 5 C py 104 -4.273185 5 C pz
132 -3.980940 6 N s 219 -3.693828 10 O s
Vector 113 Occ=0.000000D+00 E= 4.681749D-01
MO Center= -7.9D-02, -1.2D-01, 1.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.733172 6 N s 159 -12.882150 7 N s
196 7.179409 9 C s 135 -7.011675 6 N pz
108 5.658824 5 C pz 41 -5.519537 2 N s
252 -4.623881 11 N py 101 4.233067 5 C s
134 4.126539 6 N py 223 -3.858632 10 O s
Vector 114 Occ=0.000000D+00 E= 4.843897D-01
MO Center= -7.7D-02, 6.9D-02, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.667666 7 N s 192 5.254223 9 C s
105 4.968327 5 C s 101 4.501599 5 C s
14 -4.139644 1 O s 41 -3.245331 2 N s
132 -3.142982 6 N s 68 3.103543 3 O s
223 -3.061786 10 O s 43 -2.833317 2 N py
Vector 115 Occ=0.000000D+00 E= 5.194888D-01
MO Center= -2.4D-01, 1.1D-01, -2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.892169 2 N s 196 -7.715614 9 C s
134 4.838938 6 N py 14 -4.509331 1 O s
108 -4.251311 5 C pz 223 -3.686190 10 O s
128 -3.603339 6 N s 105 3.471822 5 C s
107 3.480971 5 C py 161 -3.176566 7 N py
Vector 116 Occ=0.000000D+00 E= 5.274620D-01
MO Center= -3.5D-01, -5.1D-01, 2.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.856553 2 N s 159 -5.518714 7 N s
101 -4.223180 5 C s 105 -4.199007 5 C s
103 3.673665 5 C py 196 3.310630 9 C s
37 3.177195 2 N s 250 -3.045470 11 N s
104 -2.899002 5 C pz 107 2.850239 5 C py
Vector 117 Occ=0.000000D+00 E= 5.340572D-01
MO Center= 7.1D-02, 1.3D-01, -4.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.608392 6 N s 159 -20.559341 7 N s
105 -10.791674 5 C s 196 10.331506 9 C s
223 -5.858619 10 O s 194 4.744763 9 C py
135 -4.398099 6 N pz 108 4.293266 5 C pz
192 4.120589 9 C s 162 -4.060168 7 N pz
Vector 118 Occ=0.000000D+00 E= 5.351010D-01
MO Center= -1.4D-01, -7.6D-02, 5.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.875455 7 N s 41 -11.626731 2 N s
132 -9.663144 6 N s 192 -8.293649 9 C s
250 6.911931 11 N s 14 6.405463 1 O s
196 -5.678814 9 C s 68 3.714451 3 O s
248 3.426339 11 N py 157 -3.244458 7 N py
Vector 119 Occ=0.000000D+00 E= 5.550712D-01
MO Center= 2.2D-01, 2.6D-01, -4.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.320525 2 N s 132 -5.013641 6 N s
159 2.761679 7 N s 14 -2.578903 1 O s
192 2.562777 9 C s 135 2.287151 6 N pz
157 2.034219 7 N py 68 -1.971835 3 O s
250 -1.830876 11 N s 161 1.654851 7 N py
Vector 120 Occ=0.000000D+00 E= 5.844014D-01
MO Center= 1.2D-01, 3.3D-03, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.753690 6 N s 159 -16.600286 7 N s
101 -6.422740 5 C s 155 5.587968 7 N s
196 4.505020 9 C s 162 -4.327854 7 N pz
135 -4.035600 6 N pz 37 3.685756 2 N s
105 -3.570817 5 C s 223 -3.382744 10 O s
Vector 121 Occ=0.000000D+00 E= 6.037279D-01
MO Center= -7.7D-02, -7.0D-01, 7.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.864715 6 N s 159 -6.683472 7 N s
196 4.362771 9 C s 14 3.725273 1 O s
223 -3.450322 10 O s 104 -3.419026 5 C pz
107 -3.249416 5 C py 105 -3.157995 5 C s
192 3.108924 9 C s 43 3.089334 2 N py
Vector 122 Occ=0.000000D+00 E= 6.116902D-01
MO Center= -1.2D-01, -3.5D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.393099 5 C s 41 -4.718634 2 N s
246 4.297444 11 N s 196 -3.856004 9 C s
252 3.751849 11 N py 155 3.516928 7 N s
132 -3.409148 6 N s 192 -2.918236 9 C s
159 -2.695716 7 N s 250 2.675676 11 N s
Vector 123 Occ=0.000000D+00 E= 6.293095D-01
MO Center= -4.4D-01, -4.1D-01, 7.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.886399 6 N s 159 -4.985242 7 N s
40 3.897275 2 N pz 41 3.872501 2 N s
103 -3.869306 5 C py 105 -3.577553 5 C s
101 2.391530 5 C s 37 -2.082116 2 N s
68 -1.958642 3 O s 161 -1.786807 7 N py
Vector 124 Occ=0.000000D+00 E= 6.534500D-01
MO Center= 2.4D-01, 3.4D-01, -2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.107974 2 N s 250 -6.688956 11 N s
132 5.922800 6 N s 252 -4.900425 11 N py
161 -4.776611 7 N py 155 -4.414429 7 N s
68 -4.288713 3 O s 266 -3.826627 12 H s
159 -3.496759 7 N s 175 3.359832 8 H s
Vector 125 Occ=0.000000D+00 E= 6.675122D-01
MO Center= -3.5D-02, 2.5D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.967910 6 N s 159 -13.183554 7 N s
41 -10.529521 2 N s 196 8.145884 9 C s
192 7.874643 9 C s 105 -4.953766 5 C s
108 4.505242 5 C pz 103 -4.482343 5 C py
246 -4.205917 11 N s 128 3.961687 6 N s
Vector 126 Occ=0.000000D+00 E= 6.817840D-01
MO Center= 2.3D-01, 1.6D-01, -5.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.954354 11 N s 155 3.794676 7 N s
195 -3.371894 9 C pz 132 -3.267573 6 N s
252 3.268372 11 N py 192 -3.049454 9 C s
14 2.308435 1 O s 39 2.293257 2 N py
223 -2.151610 10 O s 248 1.635313 11 N py
Vector 127 Occ=0.000000D+00 E= 6.933883D-01
MO Center= 1.2D-01, 3.7D-01, -5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.509685 6 N s 246 -7.829443 11 N s
101 7.743855 5 C s 159 7.655913 7 N s
196 6.113103 9 C s 161 4.294936 7 N py
175 -3.901983 8 H s 41 -3.773267 2 N s
223 3.606169 10 O s 105 -3.465488 5 C s
Vector 128 Occ=0.000000D+00 E= 7.192819D-01
MO Center= -3.3D-01, -7.5D-02, 8.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.106028 6 N s 159 -14.409118 7 N s
103 -4.757560 5 C py 105 -4.457715 5 C s
196 4.435866 9 C s 161 3.906617 7 N py
246 -3.570451 11 N s 41 -3.193048 2 N s
135 -2.543187 6 N pz 162 -2.365398 7 N pz
Vector 129 Occ=0.000000D+00 E= 7.401583D-01
MO Center= -2.6D-01, -1.6D-01, 9.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.081726 7 N s 132 -11.852711 6 N s
196 -7.026505 9 C s 105 6.103910 5 C s
155 -5.179005 7 N s 161 -4.285674 7 N py
250 -4.061478 11 N s 108 -3.704526 5 C pz
162 3.402814 7 N pz 106 3.012785 5 C px
Vector 130 Occ=0.000000D+00 E= 7.560437D-01
MO Center= -3.7D-01, -1.0D-01, 8.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.934846 7 N s 132 15.769887 6 N s
135 -6.124922 6 N pz 162 -3.750699 7 N pz
134 3.508389 6 N py 160 3.513223 7 N px
196 3.342410 9 C s 250 -2.888544 11 N s
37 -2.733040 2 N s 133 2.520682 6 N px
Vector 131 Occ=0.000000D+00 E= 7.610920D-01
MO Center= 2.5D-01, 4.0D-01, -2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.882522 6 N s 196 3.102200 9 C s
105 -3.055338 5 C s 41 -2.786095 2 N s
159 -2.673093 7 N s 14 -2.177246 1 O s
68 2.157082 3 O s 192 1.575715 9 C s
253 1.564756 11 N pz 246 -1.414774 11 N s
Vector 132 Occ=0.000000D+00 E= 7.717939D-01
MO Center= -3.3D-01, 1.9D-01, 6.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.500701 7 N s 132 -3.581601 6 N s
41 -3.342867 2 N s 192 -3.328416 9 C s
107 -3.034804 5 C py 161 -2.857987 7 N py
250 -2.424967 11 N s 253 -2.117469 11 N pz
14 2.047645 1 O s 162 1.870591 7 N pz
Vector 133 Occ=0.000000D+00 E= 7.906595D-01
MO Center= 1.3D-01, -1.5D-01, -1.8D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.098970 7 N s 192 4.486088 9 C s
196 4.140603 9 C s 14 -3.637044 1 O s
37 3.281613 2 N s 134 -2.530019 6 N py
223 -2.251866 10 O s 108 2.150477 5 C pz
135 2.139470 6 N pz 103 -1.945248 5 C py
Vector 134 Occ=0.000000D+00 E= 7.971050D-01
MO Center= 1.0D+00, 4.1D-01, -1.6D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.127323 7 N s 132 -2.752936 6 N s
41 -2.581243 2 N s 220 -1.771047 10 O px
196 1.688649 9 C s 101 1.648773 5 C s
105 -1.634621 5 C s 108 1.468475 5 C pz
134 -1.474363 6 N py 197 -1.405143 9 C px
Vector 135 Occ=0.000000D+00 E= 8.171588D-01
MO Center= 8.2D-01, 3.9D-01, -1.4D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.891741 9 C s 105 6.447737 5 C s
223 -5.194398 10 O s 196 -4.246271 9 C s
219 -4.114525 10 O s 104 -3.631829 5 C pz
246 -3.364081 11 N s 199 -3.294588 9 C pz
222 -3.247398 10 O pz 102 3.188632 5 C px
Vector 136 Occ=0.000000D+00 E= 8.271209D-01
MO Center= 4.2D-01, -2.0D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.686922 9 C s 41 4.602374 2 N s
132 3.969847 6 N s 223 -3.218699 10 O s
250 -3.228307 11 N s 159 -3.086126 7 N s
101 2.885783 5 C s 68 -2.705051 3 O s
84 2.211938 4 H s 70 2.082618 3 O py
Vector 137 Occ=0.000000D+00 E= 8.475428D-01
MO Center= 5.7D-03, 3.8D-01, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.259131 10 O s 196 2.049921 9 C s
195 1.785798 9 C pz 107 -1.647490 5 C py
250 -1.640099 11 N s 105 -1.474453 5 C s
219 1.430117 10 O s 199 1.412367 9 C pz
222 1.255702 10 O pz 193 -1.242664 9 C px
Vector 138 Occ=0.000000D+00 E= 8.540895D-01
MO Center= 7.3D-01, 2.2D-01, -1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.037896 5 C s 105 4.700089 5 C s
14 -3.279489 1 O s 196 -3.192515 9 C s
246 -3.052166 11 N s 68 -2.899364 3 O s
159 -2.892446 7 N s 192 2.779918 9 C s
103 -2.435448 5 C py 198 2.347081 9 C py
Vector 139 Occ=0.000000D+00 E= 8.675385D-01
MO Center= -1.0D-01, -3.1D-01, 3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.034871 5 C s 132 5.461932 6 N s
250 -4.840968 11 N s 246 -3.865199 11 N s
159 -3.466516 7 N s 107 -2.905100 5 C py
196 2.802607 9 C s 104 -2.710910 5 C pz
249 -2.650275 11 N pz 37 -2.625956 2 N s
Vector 140 Occ=0.000000D+00 E= 8.876408D-01
MO Center= -5.6D-02, -1.7D-01, 4.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.720568 2 N s 68 -6.298294 3 O s
37 5.915188 2 N s 14 -5.813200 1 O s
101 -3.788502 5 C s 246 3.702723 11 N s
105 -3.362681 5 C s 128 -2.360706 6 N s
155 2.290692 7 N s 252 -2.167762 11 N py
Vector 141 Occ=0.000000D+00 E= 9.084089D-01
MO Center= 1.0D-01, 6.4D-01, -4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.312094 6 N s 159 -9.884496 7 N s
128 -9.084510 6 N s 155 8.535532 7 N s
196 7.219113 9 C s 103 6.759837 5 C py
192 -6.409479 9 C s 105 -6.327591 5 C s
101 5.171972 5 C s 41 -4.915110 2 N s
Vector 142 Occ=0.000000D+00 E= 9.383193D-01
MO Center= 9.7D-03, -1.0D-01, -6.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.388602 7 N s 192 -8.759353 9 C s
132 -6.501233 6 N s 246 5.898337 11 N s
41 -4.567345 2 N s 14 3.753678 1 O s
104 3.274062 5 C pz 156 3.134847 7 N px
37 -3.044321 2 N s 195 -2.926011 9 C pz
Vector 143 Occ=0.000000D+00 E= 9.598740D-01
MO Center= -1.4D-01, -7.4D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.521870 5 C s 104 -3.072950 5 C pz
41 -2.844613 2 N s 246 -2.849514 11 N s
194 2.766519 9 C py 276 2.771209 13 H s
249 -2.540476 11 N pz 102 2.361365 5 C px
10 -2.135975 1 O s 68 2.025466 3 O s
Vector 144 Occ=0.000000D+00 E= 9.915341D-01
MO Center= 3.2D-01, -2.2D-01, -5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 7.520799 9 C py 101 6.905436 5 C s
249 -6.133676 11 N pz 128 -4.609484 6 N s
158 3.997111 7 N pz 192 -3.949735 9 C s
247 3.965651 11 N px 253 -3.188406 11 N pz
132 -3.136924 6 N s 104 -2.975584 5 C pz
Vector 145 Occ=0.000000D+00 E= 1.019013D+00
MO Center= -9.4D-02, -2.3D-01, 4.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.031274 2 N s 192 5.453790 9 C s
68 -4.577771 3 O s 14 -2.961230 1 O s
101 -2.914109 5 C s 246 -2.915556 11 N s
250 -2.560752 11 N s 84 -2.255584 4 H s
105 -2.202590 5 C s 249 2.180371 11 N pz
Vector 146 Occ=0.000000D+00 E= 1.035456D+00
MO Center= -1.1D-01, 4.3D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.371988 9 C s 128 5.294917 6 N s
161 -4.197305 7 N py 175 3.680394 8 H s
246 -3.593710 11 N s 249 -3.559561 11 N pz
104 -3.141161 5 C pz 102 2.946699 5 C px
250 -2.894693 11 N s 84 2.833670 4 H s
Vector 147 Occ=0.000000D+00 E= 1.047908D+00
MO Center= -4.0D-02, -9.2D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.366962 7 N s 41 5.447193 2 N s
132 -5.287277 6 N s 246 -3.583363 11 N s
250 -3.474933 11 N s 104 -2.806946 5 C pz
276 -2.656281 13 H s 10 2.305615 1 O s
37 1.976560 2 N s 14 -1.879001 1 O s
Vector 148 Occ=0.000000D+00 E= 1.050630D+00
MO Center= 1.8D-01, -1.4D-01, -4.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.598212 7 N s 266 5.365595 12 H s
128 4.855547 6 N s 246 -4.556089 11 N s
132 -4.194856 6 N s 250 -3.700591 11 N s
158 -3.586618 7 N pz 14 -3.463907 1 O s
175 -3.377213 8 H s 194 -3.365475 9 C py
Vector 149 Occ=0.000000D+00 E= 1.070004D+00
MO Center= 5.3D-01, 6.6D-01, -1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.200586 11 N s 246 5.097219 11 N s
128 4.849690 6 N s 155 -4.300323 7 N s
105 -4.019940 5 C s 192 -3.910684 9 C s
101 -3.790563 5 C s 158 -3.215813 7 N pz
196 2.998688 9 C s 108 2.690214 5 C pz
Vector 150 Occ=0.000000D+00 E= 1.089849D+00
MO Center= -4.6D-01, -4.6D-01, 1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.249736 7 N s 132 -13.224319 6 N s
101 8.184637 5 C s 41 -6.113094 2 N s
192 -5.652331 9 C s 68 5.571544 3 O s
135 5.181002 6 N pz 84 -4.534779 4 H s
196 -4.213199 9 C s 37 -4.160068 2 N s
Vector 151 Occ=0.000000D+00 E= 1.128162D+00
MO Center= -1.1D-01, 5.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.235068 9 C s 41 2.774411 2 N s
159 -2.370998 7 N s 128 -2.136845 6 N s
108 -1.634177 5 C pz 196 -1.521751 9 C s
14 -1.384206 1 O s 102 -1.370664 5 C px
103 1.369644 5 C py 37 -1.360892 2 N s
Vector 152 Occ=0.000000D+00 E= 1.159389D+00
MO Center= 3.2D-01, 7.4D-01, -7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.028460 6 N s 159 -4.623356 7 N s
175 -4.509213 8 H s 161 3.584568 7 N py
14 3.515055 1 O s 219 -3.101461 10 O s
157 2.965559 7 N py 41 -2.856975 2 N s
192 2.817902 9 C s 155 2.306324 7 N s
Vector 153 Occ=0.000000D+00 E= 1.202586D+00
MO Center= -2.7D-01, -2.7D-01, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.306749 3 O s 14 -5.080873 1 O s
41 -4.739061 2 N s 43 -4.537123 2 N py
194 4.002500 9 C py 248 3.798330 11 N py
250 3.584093 11 N s 196 3.413214 9 C s
105 -3.324825 5 C s 157 3.055603 7 N py
Vector 154 Occ=0.000000D+00 E= 1.212902D+00
MO Center= -2.7D-01, -1.3D+00, 7.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.315209 1 O s 132 8.160118 6 N s
159 -8.062162 7 N s 41 -6.669554 2 N s
101 -4.233253 5 C s 10 -3.582270 1 O s
196 3.438294 9 C s 276 -3.253549 13 H s
161 2.642264 7 N py 252 2.610975 11 N py
Vector 155 Occ=0.000000D+00 E= 1.245798D+00
MO Center= -3.3D-01, -8.6D-02, 6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.534763 3 O s 132 5.341488 6 N s
159 -4.098646 7 N s 101 -3.490110 5 C s
41 -3.465554 2 N s 192 3.389308 9 C s
37 3.133046 2 N s 64 -3.077727 3 O s
196 2.876463 9 C s 105 -2.731405 5 C s
Vector 156 Occ=0.000000D+00 E= 1.249840D+00
MO Center= 7.7D-02, -5.6D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.181230 2 N s 14 -7.689722 1 O s
192 5.109732 9 C s 68 -4.140167 3 O s
248 -3.863509 11 N py 266 -2.859488 12 H s
246 -2.804818 11 N s 252 -2.701118 11 N py
37 2.624940 2 N s 250 -2.487339 11 N s
Vector 157 Occ=0.000000D+00 E= 1.273016D+00
MO Center= -3.7D-01, 2.9D-01, 4.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.497674 7 N s 68 7.130867 3 O s
132 6.677164 6 N s 64 -4.111002 3 O s
41 -3.370771 2 N s 135 -3.282884 6 N pz
157 -2.871717 7 N py 44 -2.570100 2 N pz
105 -2.492910 5 C s 175 2.396906 8 H s
Vector 158 Occ=0.000000D+00 E= 1.289694D+00
MO Center= 1.2D-01, 4.5D-01, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.247186 2 N s 192 -5.736437 9 C s
101 -4.391010 5 C s 68 -3.620738 3 O s
155 3.298242 7 N s 196 -2.899654 9 C s
157 -2.708293 7 N py 219 2.314846 10 O s
14 -2.076604 1 O s 37 1.948715 2 N s
Vector 159 Occ=0.000000D+00 E= 1.326412D+00
MO Center= 2.5D-01, 6.6D-01, -5.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.446006 2 N s 105 -6.158042 5 C s
196 5.979840 9 C s 68 -4.731772 3 O s
159 -4.282696 7 N s 155 3.724418 7 N s
14 -3.548862 1 O s 132 3.462119 6 N s
246 -2.766161 11 N s 104 -2.750551 5 C pz
Vector 160 Occ=0.000000D+00 E= 1.338591D+00
MO Center= 3.2D-02, -9.6D-02, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.501722 2 N s 192 4.334082 9 C s
248 -4.313003 11 N py 157 3.920003 7 N py
132 -3.702599 6 N s 246 -3.663738 11 N s
37 3.567296 2 N s 104 -3.536591 5 C pz
195 3.479730 9 C pz 250 -3.488052 11 N s
Vector 161 Occ=0.000000D+00 E= 1.357987D+00
MO Center= 3.9D-02, 7.0D-02, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.367808 9 C s 219 -4.374135 10 O s
128 -3.618714 6 N s 101 3.140965 5 C s
103 2.529166 5 C py 41 2.361060 2 N s
248 -2.259581 11 N py 252 -2.236544 11 N py
14 -2.092054 1 O s 107 1.948031 5 C py
Vector 162 Occ=0.000000D+00 E= 1.360500D+00
MO Center= 1.8D-01, 4.6D-02, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.270027 5 C s 37 -8.020404 2 N s
219 7.308655 10 O s 192 -6.531656 9 C s
41 -6.213202 2 N s 195 5.338213 9 C pz
105 4.406588 5 C s 103 -4.341137 5 C py
40 4.092062 2 N pz 104 4.028302 5 C pz
Vector 163 Occ=0.000000D+00 E= 1.409968D+00
MO Center= -4.9D-01, 7.9D-02, 8.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.640608 5 C s 37 -8.750625 2 N s
128 -6.698903 6 N s 41 -6.231527 2 N s
157 -3.512357 7 N py 104 3.348411 5 C pz
161 -3.131919 7 N py 105 2.910577 5 C s
155 2.854286 7 N s 38 -2.829279 2 N px
Vector 164 Occ=0.000000D+00 E= 1.411980D+00
MO Center= 3.9D-01, -1.2D-02, -6.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.369018 5 C pz 101 -4.666853 5 C s
102 -4.302074 5 C px 246 4.282532 11 N s
37 -4.243784 2 N s 249 4.071626 11 N pz
250 3.955161 11 N s 247 -3.452613 11 N px
14 -3.384622 1 O s 248 3.198309 11 N py
Vector 165 Occ=0.000000D+00 E= 1.417995D+00
MO Center= -3.4D-01, -6.7D-01, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.355556 5 C s 14 -4.739740 1 O s
192 4.747470 9 C s 128 -4.513927 6 N s
37 -3.920318 2 N s 41 3.268747 2 N s
219 -3.065748 10 O s 39 -2.998344 2 N py
246 -2.755324 11 N s 158 2.617089 7 N pz
Vector 166 Occ=0.000000D+00 E= 1.468278D+00
MO Center= -2.4D-01, -4.7D-01, 5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.878409 9 C s 246 -6.886235 11 N s
132 4.196142 6 N s 101 3.317299 5 C s
219 -3.246243 10 O s 159 -3.069110 7 N s
41 -2.559890 2 N s 196 1.653286 9 C s
265 1.568237 12 H s 161 1.525806 7 N py
Vector 167 Occ=0.000000D+00 E= 1.509317D+00
MO Center= 4.0D-01, 1.9D-01, -6.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.954295 2 N s 195 4.233752 9 C pz
101 -4.056852 5 C s 196 -3.529251 9 C s
128 3.412665 6 N s 105 2.718782 5 C s
108 -2.698569 5 C pz 219 2.689411 10 O s
157 2.537783 7 N py 223 2.516530 10 O s
Vector 168 Occ=0.000000D+00 E= 1.530619D+00
MO Center= -1.8D-01, 4.9D-01, -8.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 11.391129 6 N s 155 -9.664338 7 N s
159 7.582592 7 N s 41 -6.752870 2 N s
131 -4.607470 6 N pz 103 -4.422670 5 C py
132 -4.292745 6 N s 37 -4.087425 2 N s
265 3.824777 12 H s 129 3.672270 6 N px
Vector 169 Occ=0.000000D+00 E= 1.581128D+00
MO Center= -5.7D-02, 1.1D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.858841 6 N s 155 -5.366959 7 N s
41 4.724693 2 N s 101 -4.545512 5 C s
195 4.256439 9 C pz 103 -3.943900 5 C py
192 3.939605 9 C s 132 3.367922 6 N s
193 -2.979946 9 C px 157 2.957995 7 N py
Vector 170 Occ=0.000000D+00 E= 1.608584D+00
MO Center= 3.2D-01, 5.8D-01, -8.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.697717 9 C s 246 -9.167897 11 N s
155 -8.878596 7 N s 101 8.620585 5 C s
252 -3.652579 11 N py 37 -3.584640 2 N s
195 3.487249 9 C pz 41 -2.857392 2 N s
266 -2.811418 12 H s 174 2.607068 8 H s
Vector 171 Occ=0.000000D+00 E= 1.634229D+00
MO Center= -7.7D-02, -2.6D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.647395 7 N s 132 10.439846 6 N s
101 -5.033522 5 C s 246 4.256351 11 N s
130 -3.526696 6 N py 194 3.496076 9 C py
103 -3.333102 5 C py 155 3.150731 7 N s
158 3.155356 7 N pz 135 -2.854273 6 N pz
Vector 172 Occ=0.000000D+00 E= 1.647230D+00
MO Center= -1.2D-01, 2.9D-01, -1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.336155 7 N s 132 -11.474399 6 N s
155 -11.381641 7 N s 128 8.915070 6 N s
246 8.192545 11 N s 101 -5.808451 5 C s
265 -4.287219 12 H s 131 -4.120563 6 N pz
135 3.706942 6 N pz 162 3.620625 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.680691D+00
MO Center= -3.4D-01, -6.0D-01, 7.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.283263 11 N s 132 6.860889 6 N s
159 -6.474230 7 N s 192 4.467787 9 C s
102 2.737263 5 C px 250 -2.713107 11 N s
104 -2.696750 5 C pz 37 2.517410 2 N s
161 2.391942 7 N py 195 2.292705 9 C pz
Vector 174 Occ=0.000000D+00 E= 1.708575D+00
MO Center= -4.0D-01, -6.5D-01, 8.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.194403 11 N s 128 5.856636 6 N s
155 -5.343021 7 N s 192 4.937033 9 C s
103 -4.167288 5 C py 195 3.424061 9 C pz
250 -3.213128 11 N s 193 -2.439718 9 C px
105 2.338365 5 C s 157 1.839603 7 N py
Vector 175 Occ=0.000000D+00 E= 1.755723D+00
MO Center= 1.5D-01, 8.9D-01, -7.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.217094 11 N s 155 -5.106526 7 N s
128 4.477201 6 N s 196 -4.436490 9 C s
101 -3.507252 5 C s 174 3.477973 8 H s
192 -3.295728 9 C s 161 -3.096814 7 N py
41 3.042529 2 N s 105 2.234210 5 C s
Vector 176 Occ=0.000000D+00 E= 1.770379D+00
MO Center= 8.9D-01, 7.0D-01, -1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.885576 11 N s 101 -2.408477 5 C s
192 -2.084208 9 C s 195 -2.032749 9 C pz
174 1.644616 8 H s 223 -1.596734 10 O s
250 1.542042 11 N s 193 1.532519 9 C px
157 -1.482643 7 N py 194 1.349325 9 C py
Vector 177 Occ=0.000000D+00 E= 1.810262D+00
MO Center= -2.5D-01, -3.7D-01, 5.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.918227 7 N s 103 3.763061 5 C py
174 -3.308393 8 H s 128 -3.044153 6 N s
41 2.966278 2 N s 108 -2.733338 5 C pz
132 -2.685212 6 N s 196 -2.688615 9 C s
40 -2.537554 2 N pz 104 -2.396430 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.868509D+00
MO Center= 1.3D-01, 9.5D-03, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.897958 5 C s 250 -4.979806 11 N s
128 -3.698715 6 N s 105 3.254223 5 C s
248 -3.053829 11 N py 265 -3.054081 12 H s
195 2.443047 9 C pz 219 2.401864 10 O s
246 -2.084026 11 N s 174 -1.947152 8 H s
Vector 179 Occ=0.000000D+00 E= 1.903531D+00
MO Center= -1.9D-01, -1.2D+00, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.515878 1 O s 41 5.684966 2 N s
275 -5.643140 13 H s 101 -3.704064 5 C s
105 -2.909806 5 C s 11 -2.717533 1 O px
39 2.447775 2 N py 64 -2.198507 3 O s
282 -2.058503 13 H py 104 -1.962436 5 C pz
Vector 180 Occ=0.000000D+00 E= 1.927474D+00
MO Center= -2.2D-01, -6.8D-01, 7.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.755535 11 N s 128 -4.293872 6 N s
265 -3.780421 12 H s 83 -3.425634 4 H s
64 3.255005 3 O s 12 -2.520799 1 O py
250 -2.322354 11 N s 275 -2.261292 13 H s
158 2.206750 7 N pz 39 -1.928731 2 N py
Vector 181 Occ=0.000000D+00 E= 1.967460D+00
MO Center= -7.6D-01, -1.1D-01, 1.6D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.112667 4 H s 64 -4.127786 3 O s
67 -3.206048 3 O pz 41 3.089591 2 N s
250 -2.229231 11 N s 132 2.194925 6 N s
66 2.127325 3 O py 174 2.056065 8 H s
265 -1.919518 12 H s 91 -1.867760 4 H pz
Vector 182 Occ=0.000000D+00 E= 2.027923D+00
MO Center= -5.0D-01, -9.4D-01, 1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.668228 2 N s 10 -6.264495 1 O s
64 -4.633327 3 O s 275 3.438545 13 H s
196 2.739164 9 C s 66 2.629634 3 O py
83 2.443964 4 H s 103 2.451971 5 C py
11 2.429560 1 O px 128 -2.302153 6 N s
Vector 183 Occ=0.000000D+00 E= 2.045924D+00
MO Center= -6.3D-01, -7.7D-01, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.116248 2 N s 64 -6.861408 3 O s
159 -5.905546 7 N s 132 5.559032 6 N s
101 -4.772400 5 C s 105 -3.808210 5 C s
196 3.369738 9 C s 66 2.572577 3 O py
108 2.442591 5 C pz 83 2.392514 4 H s
Vector 184 Occ=0.000000D+00 E= 2.139392D+00
MO Center= -4.1D-01, -3.7D-01, 7.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.964672 6 N s 159 -4.762623 7 N s
155 3.778846 7 N s 128 -3.522745 6 N s
196 3.303564 9 C s 68 2.968581 3 O s
10 2.800701 1 O s 195 -2.809670 9 C pz
105 -2.668273 5 C s 41 -2.634612 2 N s
Vector 185 Occ=0.000000D+00 E= 2.184303D+00
MO Center= 1.1D+00, 7.0D-01, -1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 2.251360 9 C d -1 221 2.024860 10 O py
246 1.637911 11 N s 205 -1.482908 9 C d -2
174 1.368884 8 H s 155 -1.287924 7 N s
196 -1.145690 9 C s 233 1.138086 10 O d -1
192 -1.126666 9 C s 225 -0.969142 10 O py
Vector 186 Occ=0.000000D+00 E= 2.263033D+00
MO Center= 1.4D+00, 7.4D-01, -2.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.070456 9 C s 219 -9.881167 10 O s
195 -4.584950 9 C pz 223 -4.603775 10 O s
222 -4.487733 10 O pz 159 -4.165232 7 N s
132 3.410526 6 N s 104 -3.237863 5 C pz
128 -3.176481 6 N s 193 3.191601 9 C px
Vector 187 Occ=0.000000D+00 E= 2.360712D+00
MO Center= -6.1D-01, -8.0D-01, 1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.656255 2 N s 68 -2.866205 3 O s
108 -1.715712 5 C pz 43 1.598215 2 N py
104 -1.298730 5 C pz 44 1.237358 2 N pz
101 -1.202440 5 C s 82 -1.041600 4 H s
159 -0.983062 7 N s 84 -0.957547 4 H s
Vector 188 Occ=0.000000D+00 E= 2.394238D+00
MO Center= 1.3D-01, 1.6D-01, -1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.103517 2 N s 159 1.428880 7 N s
128 1.339166 6 N s 68 -1.288221 3 O s
155 -1.173710 7 N s 189 -1.081565 9 C px
132 -1.026151 6 N s 83 0.987097 4 H s
108 -0.947880 5 C pz 195 0.897324 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.429613D+00
MO Center= -3.1D-01, -1.2D+00, 8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.864631 1 O s 41 -3.620208 2 N s
159 -3.383813 7 N s 128 -2.342211 6 N s
155 2.225596 7 N s 250 2.171705 11 N s
132 2.078687 6 N s 192 -2.015411 9 C s
83 -1.667185 4 H s 275 -1.644937 13 H s
Vector 190 Occ=0.000000D+00 E= 2.468291D+00
MO Center= -3.1D-02, -4.8D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.746305 2 N s 14 -3.051545 1 O s
68 -2.087244 3 O s 37 1.963066 2 N s
42 1.485766 2 N px 44 1.422184 2 N pz
196 1.315582 9 C s 275 1.246885 13 H s
98 1.215035 5 C px 192 1.150713 9 C s
Vector 191 Occ=0.000000D+00 E= 2.604361D+00
MO Center= 4.0D-01, 5.7D-01, -9.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.626024 7 N s 265 4.514960 12 H s
132 4.338067 6 N s 248 4.285537 11 N py
105 -3.805685 5 C s 174 -3.717156 8 H s
157 3.652080 7 N py 101 -3.389248 5 C s
250 2.914609 11 N s 196 2.074072 9 C s
Vector 192 Occ=0.000000D+00 E= 2.778875D+00
MO Center= 2.3D-01, 8.0D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.916600 7 N s 132 -7.136931 6 N s
250 6.165626 11 N s 192 -5.104858 9 C s
157 -4.220059 7 N py 174 4.184284 8 H s
246 3.420512 11 N s 248 3.125602 11 N py
196 -3.084740 9 C s 128 -2.890233 6 N s
Vector 193 Occ=0.000000D+00 E= 2.836905D+00
MO Center= 5.2D-01, 4.7D-01, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.891321 7 N s 132 -1.475008 6 N s
250 0.971101 11 N s 68 0.936210 3 O s
105 -0.694752 5 C s 200 -0.644687 9 C d -2
41 -0.615982 2 N s 157 -0.539322 7 N py
201 -0.523874 9 C d -1 135 0.503878 6 N pz
Vector 194 Occ=0.000000D+00 E= 2.871062D+00
MO Center= 4.0D-01, 5.0D-01, -9.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.820596 7 N s 192 -3.873116 9 C s
246 3.645095 11 N s 132 -3.327795 6 N s
219 2.213852 10 O s 155 -1.591674 7 N s
196 -1.544523 9 C s 250 -1.494199 11 N s
128 1.387390 6 N s 135 1.310640 6 N pz
Vector 195 Occ=0.000000D+00 E= 2.888136D+00
MO Center= 4.7D-01, 3.4D-01, -8.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.186465 6 N s 159 -2.128622 7 N s
105 -1.642989 5 C s 196 1.494657 9 C s
192 1.454771 9 C s 246 -1.426944 11 N s
250 1.262550 11 N s 37 1.241529 2 N s
64 -1.176916 3 O s 108 1.096321 5 C pz
Vector 196 Occ=0.000000D+00 E= 2.921167D+00
MO Center= 1.4D-01, 8.6D-02, -3.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.028523 6 N s 155 -1.843741 7 N s
250 -1.192920 11 N s 192 -1.174561 9 C s
246 1.033013 11 N s 68 0.871990 3 O s
118 0.826137 5 C d 2 219 0.762154 10 O s
105 0.658749 5 C s 275 -0.649725 13 H s
Vector 197 Occ=0.000000D+00 E= 2.930234D+00
MO Center= 1.3D-01, 1.3D-02, -3.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.100739 5 C s 37 -2.479783 2 N s
246 -2.335404 11 N s 105 -2.309970 5 C s
250 2.185322 11 N s 132 1.713504 6 N s
223 -1.672708 10 O s 265 1.680999 12 H s
159 -1.657397 7 N s 196 1.500430 9 C s
Vector 198 Occ=0.000000D+00 E= 3.008415D+00
MO Center= 4.2D-01, 6.6D-01, -9.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.241863 7 N s 128 -4.335657 6 N s
103 2.501829 5 C py 190 -2.271596 9 C py
37 1.876055 2 N s 246 -1.684730 11 N s
130 1.672971 6 N py 174 -1.657201 8 H s
249 1.386003 11 N pz 250 1.380859 11 N s
Vector 199 Occ=0.000000D+00 E= 3.032175D+00
MO Center= 1.8D-01, 2.2D-01, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.692501 2 N s 132 -1.564333 6 N s
64 -1.517423 3 O s 10 -1.294790 1 O s
128 -1.094807 6 N s 159 0.986176 7 N s
40 0.980805 2 N pz 14 -0.925719 1 O s
194 -0.893788 9 C py 101 0.886665 5 C s
Vector 200 Occ=0.000000D+00 E= 3.056526D+00
MO Center= 5.8D-01, 4.6D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.429066 7 N py 155 -2.177142 7 N s
194 2.141455 9 C py 206 1.681922 9 C d -1
193 -1.412215 9 C px 174 -1.212830 8 H s
198 1.156839 9 C py 105 1.148810 5 C s
195 1.133319 9 C pz 205 -1.107685 9 C d -2
Vector 201 Occ=0.000000D+00 E= 3.077201D+00
MO Center= 2.0D-01, -2.9D-02, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.674553 6 N s 159 -4.186486 7 N s
101 -3.549702 5 C s 250 3.519615 11 N s
128 3.366838 6 N s 248 2.803464 11 N py
265 2.651238 12 H s 192 -2.307959 9 C s
103 -1.907703 5 C py 99 -1.690596 5 C py
Vector 202 Occ=0.000000D+00 E= 3.106076D+00
MO Center= 1.5D-01, 1.4D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.751700 5 C s 192 -4.046795 9 C s
246 -3.616081 11 N s 249 -3.032962 11 N pz
104 -2.829955 5 C pz 247 2.269325 11 N px
102 1.953400 5 C px 155 1.620194 7 N s
41 -1.531276 2 N s 196 1.508795 9 C s
Vector 203 Occ=0.000000D+00 E= 3.185763D+00
MO Center= -1.1D-02, 1.4D+00, -6.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.909824 5 C s 246 -1.766462 11 N s
248 -1.451562 11 N py 105 1.314973 5 C s
250 -1.263765 11 N s 132 -1.130249 6 N s
159 1.054328 7 N s 104 -0.937885 5 C pz
196 -0.933094 9 C s 116 0.737157 5 C d 0
Vector 204 Occ=0.000000D+00 E= 3.193682D+00
MO Center= -3.4D-03, 2.7D-01, -2.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.768953 7 N s 132 -4.263816 6 N s
250 -4.220857 11 N s 248 -3.906412 11 N py
246 -3.878536 11 N s 105 3.079190 5 C s
41 2.682747 2 N s 108 -2.599872 5 C pz
196 -2.512498 9 C s 101 2.304775 5 C s
Vector 205 Occ=0.000000D+00 E= 3.242572D+00
MO Center= -7.5D-02, 1.3D-01, -2.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.034834 2 N s 41 -2.531935 2 N s
246 -2.005754 11 N s 161 1.960879 7 N py
155 1.832816 7 N s 128 -1.727607 6 N s
250 1.708317 11 N s 115 1.582600 5 C d -1
175 -1.572768 8 H s 248 1.550040 11 N py
Vector 206 Occ=0.000000D+00 E= 3.269750D+00
MO Center= 4.1D-01, 2.9D-01, -8.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.082278 11 N s 219 -4.065573 10 O s
155 3.249581 7 N s 195 -3.071960 9 C pz
191 -2.487954 9 C pz 248 2.419331 11 N py
193 2.004837 9 C px 192 -1.790796 9 C s
157 -1.730646 7 N py 189 1.612858 9 C px
Vector 207 Occ=0.000000D+00 E= 3.324788D+00
MO Center= 6.3D-01, -6.1D-01, -7.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.775345 2 N s 246 -1.040601 11 N s
250 -0.995867 11 N s 68 -0.796160 3 O s
243 -0.760123 11 N px 248 -0.682087 11 N py
268 -0.637722 12 H px 195 0.626626 9 C pz
239 0.621623 11 N px 101 0.587671 5 C s
Vector 208 Occ=0.000000D+00 E= 3.406849D+00
MO Center= -6.5D-01, -1.3D+00, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.306689 9 C s 101 2.214885 5 C s
105 2.216172 5 C s 41 2.145286 2 N s
37 -1.923565 2 N s 132 -1.866397 6 N s
14 -1.740691 1 O s 159 1.571679 7 N s
103 -1.245401 5 C py 108 -1.228146 5 C pz
Vector 209 Occ=0.000000D+00 E= 3.417598D+00
MO Center= -6.8D-01, -1.9D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.341312 2 N s 250 -1.109416 11 N s
14 -0.989540 1 O s 159 -0.867931 7 N s
42 0.835876 2 N px 37 -0.791107 2 N s
192 0.691815 9 C s 278 0.675243 13 H px
16 -0.667757 1 O py 10 0.664067 1 O s
Vector 210 Occ=0.000000D+00 E= 3.429125D+00
MO Center= -2.6D-01, 1.5D+00, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.675430 2 N s 159 1.317152 7 N s
132 -1.233878 6 N s 125 0.823379 6 N px
68 -0.706618 3 O s 108 -0.678518 5 C pz
127 0.676682 6 N pz 135 0.677447 6 N pz
43 0.625166 2 N py 121 -0.625835 6 N px
Vector 211 Occ=0.000000D+00 E= 3.464958D+00
MO Center= -6.8D-01, -7.6D-01, 1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.577461 2 N s 68 -1.500805 3 O s
43 1.185425 2 N py 134 0.901652 6 N py
132 0.874266 6 N s 34 -0.864491 2 N px
159 -0.836505 7 N s 106 0.755755 5 C px
196 -0.750342 9 C s 108 -0.739246 5 C pz
Vector 212 Occ=0.000000D+00 E= 3.493467D+00
MO Center= 3.6D-01, 6.1D-01, -9.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.316834 6 N s 192 2.433851 9 C s
159 -2.086309 7 N s 161 2.000640 7 N py
41 -1.955738 2 N s 175 -1.914213 8 H s
157 1.530234 7 N py 266 1.502022 12 H s
252 1.457945 11 N py 208 1.374787 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.558120D+00
MO Center= -2.9D-01, -5.9D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.721429 2 N s 104 -1.143723 5 C pz
266 -1.061765 12 H s 175 0.954354 8 H s
159 -0.908195 7 N s 105 -0.821454 5 C s
252 -0.810152 11 N py 247 0.756501 11 N px
192 0.740842 9 C s 250 -0.727825 11 N s
Vector 214 Occ=0.000000D+00 E= 3.568489D+00
MO Center= -4.1D-01, -2.2D-01, 8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.164457 2 N s 250 -1.380418 11 N s
248 -0.921940 11 N py 192 0.643160 9 C s
128 0.600717 6 N s 276 -0.573775 13 H s
87 0.552293 4 H py 155 -0.545428 7 N s
195 0.537137 9 C pz 152 -0.530486 7 N px
Vector 215 Occ=0.000000D+00 E= 3.579045D+00
MO Center= -7.3D-02, 8.7D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.555553 7 N s 132 -2.076455 6 N s
249 1.738440 11 N pz 37 -1.701546 2 N s
41 1.413862 2 N s 104 1.318827 5 C pz
246 1.244389 11 N s 102 -1.229420 5 C px
115 -1.167088 5 C d -1 196 -1.167252 9 C s
Vector 216 Occ=0.000000D+00 E= 3.619260D+00
MO Center= 4.1D-01, -3.9D-01, -5.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.595263 7 N s 132 2.575339 6 N s
37 2.287473 2 N s 105 -1.770430 5 C s
196 1.600525 9 C s 247 1.569946 11 N px
246 -1.442683 11 N s 104 -1.219500 5 C pz
14 -1.061445 1 O s 155 0.967849 7 N s
Vector 217 Occ=0.000000D+00 E= 3.640426D+00
MO Center= -2.0D-01, -3.0D-01, 4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.969786 2 N s 246 -2.471108 11 N s
105 -2.164354 5 C s 196 2.165852 9 C s
132 2.001786 6 N s 192 1.744538 9 C s
104 -1.451269 5 C pz 155 1.381186 7 N s
102 1.297835 5 C px 64 -1.179792 3 O s
Vector 218 Occ=0.000000D+00 E= 3.689144D+00
MO Center= 1.6D-01, 1.2D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.313459 5 C s 37 -2.580604 2 N s
155 -2.573621 7 N s 192 2.187725 9 C s
266 -2.059763 12 H s 41 -1.832134 2 N s
158 -1.555054 7 N pz 128 1.542244 6 N s
246 -1.464484 11 N s 248 -1.372349 11 N py
Vector 219 Occ=0.000000D+00 E= 3.735028D+00
MO Center= -5.7D-01, -3.1D-01, 1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.537503 7 N s 84 -1.988928 4 H s
132 -1.737371 6 N s 196 -1.541781 9 C s
101 1.501880 5 C s 68 1.413974 3 O s
135 1.288972 6 N pz 108 -1.211329 5 C pz
194 -1.211796 9 C py 250 -1.205687 11 N s
Vector 220 Occ=0.000000D+00 E= 3.762845D+00
MO Center= -2.8D-01, 3.2D-01, 3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.833617 9 C s 155 3.730797 7 N s
246 3.425100 11 N s 157 -2.200623 7 N py
101 -2.000573 5 C s 195 -1.972461 9 C pz
193 1.549005 9 C px 128 -1.464427 6 N s
14 1.377478 1 O s 191 -1.287161 9 C pz
Vector 221 Occ=0.000000D+00 E= 3.793438D+00
MO Center= -6.2D-01, -1.5D+00, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -2.405361 13 H s 14 2.270771 1 O s
159 2.223524 7 N s 192 1.863978 9 C s
84 -1.853299 4 H s 132 -1.780179 6 N s
246 -1.385072 11 N s 101 1.337520 5 C s
68 1.288325 3 O s 104 -1.139090 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.833030D+00
MO Center= 6.3D-01, -3.7D-01, -8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.961594 9 C s 159 -5.037787 7 N s
132 4.567188 6 N s 196 3.153425 9 C s
248 -2.437212 11 N py 105 -2.345994 5 C s
128 -1.912621 6 N s 157 1.700245 7 N py
161 1.593448 7 N py 249 1.550999 11 N pz
Vector 223 Occ=0.000000D+00 E= 3.854213D+00
MO Center= 1.3D-01, 3.3D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.425974 5 C s 192 2.892799 9 C s
246 -2.656594 11 N s 250 -2.562784 11 N s
105 2.377478 5 C s 249 -2.142707 11 N pz
247 1.841291 11 N px 103 -1.664588 5 C py
159 1.641647 7 N s 155 -1.602760 7 N s
Vector 224 Occ=0.000000D+00 E= 3.898411D+00
MO Center= -4.9D-01, -1.1D-01, 7.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.149263 6 N s 246 -2.611690 11 N s
128 2.569010 6 N s 155 -2.340630 7 N s
250 -1.999252 11 N s 10 -1.832396 1 O s
159 -1.760532 7 N s 158 -1.573600 7 N pz
103 -1.438850 5 C py 192 1.419915 9 C s
Vector 225 Occ=0.000000D+00 E= 4.090191D+00
MO Center= -3.9D-01, -7.3D-03, 4.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.195264 5 C s 128 -3.205371 6 N s
41 -1.857251 2 N s 105 1.588278 5 C s
246 1.204584 11 N s 36 1.146119 2 N pz
155 1.151339 7 N s 126 1.089335 6 N py
10 -1.045777 1 O s 35 -0.937209 2 N py
Vector 226 Occ=0.000000D+00 E= 4.250544D+00
MO Center= -3.4D-01, 5.7D-01, 1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.132382 6 N s 159 5.707415 7 N s
155 -4.988246 7 N s 132 -4.118526 6 N s
158 -2.435457 7 N pz 101 -2.229385 5 C s
131 -1.872182 6 N pz 41 1.745962 2 N s
157 1.562353 7 N py 129 1.545183 6 N px
Vector 227 Occ=0.000000D+00 E= 4.310546D+00
MO Center= -1.7D-01, 1.5D+00, -5.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.354729 7 N s 132 -1.054550 6 N s
165 0.705176 7 N d 0 138 -0.599626 6 N d 0
41 0.532360 2 N s 135 0.522024 6 N pz
170 -0.442709 7 N d 0 158 0.409409 7 N pz
167 -0.402976 7 N d 2 250 -0.404132 11 N s
Vector 228 Occ=0.000000D+00 E= 4.349288D+00
MO Center= 3.1D-01, 9.7D-01, -9.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.645626 6 N s 192 -2.962903 9 C s
159 -2.863933 7 N s 219 2.295215 10 O s
246 1.837345 11 N s 105 -1.811484 5 C s
196 1.710465 9 C s 128 -1.336377 6 N s
155 1.306509 7 N s 191 1.151043 9 C pz
Vector 229 Occ=0.000000D+00 E= 4.374547D+00
MO Center= -2.3D-01, 2.4D-01, 9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.186253 5 C s 37 3.023134 2 N s
103 1.599383 5 C py 155 -1.263497 7 N s
196 -1.210064 9 C s 40 -1.118732 2 N pz
159 1.068535 7 N s 99 1.056369 5 C py
105 0.918842 5 C s 100 -0.873633 5 C pz
Vector 230 Occ=0.000000D+00 E= 4.425683D+00
MO Center= -2.7D-01, 1.2D+00, -2.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.451107 2 N s 41 1.220772 2 N s
101 -1.109697 5 C s 104 -0.818190 5 C pz
192 0.809904 9 C s 250 -0.636745 11 N s
103 0.632623 5 C py 68 -0.627301 3 O s
40 -0.584841 2 N pz 140 -0.536420 6 N d 2
Vector 231 Occ=0.000000D+00 E= 4.470564D+00
MO Center= 1.9D-01, -7.0D-02, -4.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.020967 2 N s 159 0.843093 7 N s
132 -0.799785 6 N s 256 -0.723330 11 N d 0
37 0.647491 2 N s 40 0.605202 2 N pz
105 -0.602631 5 C s 64 -0.599046 3 O s
14 -0.548063 1 O s 261 0.529723 11 N d 0
Vector 232 Occ=0.000000D+00 E= 4.531632D+00
MO Center= -2.8D-01, 3.2D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.911517 5 C s 128 -3.789611 6 N s
246 -2.254497 11 N s 105 1.245212 5 C s
103 1.180718 5 C py 192 1.130463 9 C s
155 1.099250 7 N s 104 -1.016880 5 C pz
250 -1.011192 11 N s 252 -0.984806 11 N py
Vector 233 Occ=0.000000D+00 E= 4.544293D+00
MO Center= -5.5D-02, 6.2D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.754671 2 N py 10 0.711674 1 O s
64 -0.682076 3 O s 128 -0.659711 6 N s
14 -0.551870 1 O s 163 0.517485 7 N d -2
51 0.493386 2 N d -1 168 -0.487982 7 N d -2
43 -0.433989 2 N py 46 -0.410380 2 N d -1
Vector 234 Occ=0.000000D+00 E= 4.552094D+00
MO Center= -4.6D-01, 2.3D-02, 7.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.068495 6 N s 101 -2.590786 5 C s
103 -1.234271 5 C py 155 -1.049596 7 N s
132 1.009149 6 N s 130 -0.908630 6 N py
252 0.755856 11 N py 159 -0.716878 7 N s
61 -0.682450 3 O px 65 0.648622 3 O px
Vector 235 Occ=0.000000D+00 E= 4.576988D+00
MO Center= -6.5D-02, 3.6D-01, -9.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.397766 6 N s 155 -1.075298 7 N s
14 -1.060831 1 O s 64 -0.873067 3 O s
42 0.734196 2 N px 41 0.672465 2 N s
159 -0.612096 7 N s 196 0.601612 9 C s
61 -0.596756 3 O px 129 0.565168 6 N px
Vector 236 Occ=0.000000D+00 E= 4.603334D+00
MO Center= -2.0D-02, 9.5D-02, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.093118 5 C s 41 -2.412978 2 N s
68 1.183485 3 O s 132 -1.142755 6 N s
37 -1.079252 2 N s 159 0.964094 7 N s
105 0.892131 5 C s 39 -0.862335 2 N py
128 -0.847189 6 N s 40 0.813473 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.609255D+00
MO Center= 4.7D-01, 5.3D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.784329 7 N s 132 3.689090 6 N s
101 3.659975 5 C s 159 -3.270889 7 N s
128 -3.208647 6 N s 246 -3.106894 11 N s
131 1.931874 6 N pz 250 -1.763224 11 N s
134 1.706546 6 N py 135 -1.623063 6 N pz
Vector 238 Occ=0.000000D+00 E= 4.623583D+00
MO Center= -4.5D-01, -6.3D-01, 1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.380993 5 C s 132 -4.012197 6 N s
159 3.558214 7 N s 105 2.050882 5 C s
37 -2.022532 2 N s 196 -1.426281 9 C s
130 1.080157 6 N py 40 1.074012 2 N pz
39 -1.017363 2 N py 104 1.018037 5 C pz
Vector 239 Occ=0.000000D+00 E= 4.658862D+00
MO Center= 3.4D-01, 2.2D-01, -7.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.730769 2 N s 101 -3.089533 5 C s
132 1.721864 6 N s 159 -1.579231 7 N s
105 -1.404758 5 C s 39 1.287991 2 N py
68 -1.125836 3 O s 10 1.113500 1 O s
40 -1.073254 2 N pz 14 -1.049714 1 O s
Vector 240 Occ=0.000000D+00 E= 4.685642D+00
MO Center= -4.2D-01, 6.7D-01, 1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.801652 6 N s 41 -2.970306 2 N s
159 -2.797014 7 N s 155 -2.391528 7 N s
192 1.645099 9 C s 37 -1.585565 2 N s
128 1.547500 6 N s 104 1.486215 5 C pz
103 -1.470601 5 C py 130 -1.264611 6 N py
Vector 241 Occ=0.000000D+00 E= 4.702119D+00
MO Center= 4.0D-01, 2.1D-03, -6.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.214973 6 N s 41 1.754724 2 N s
159 -1.732252 7 N s 155 -1.236987 7 N s
101 -1.065822 5 C s 128 1.053079 6 N s
192 1.041842 9 C s 68 -0.815304 3 O s
64 0.740427 3 O s 246 -0.719590 11 N s
Vector 242 Occ=0.000000D+00 E= 4.743327D+00
MO Center= -2.9D-01, 2.0D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.711452 2 N s 104 -1.559696 5 C pz
155 1.481029 7 N s 192 -1.338770 9 C s
103 0.967668 5 C py 40 -0.893702 2 N pz
102 0.839916 5 C px 99 0.820785 5 C py
38 0.807323 2 N px 14 0.782422 1 O s
Vector 243 Occ=0.000000D+00 E= 4.774385D+00
MO Center= -4.9D-01, -4.4D-01, 7.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.628852 7 N s 105 -1.176673 5 C s
37 1.072322 2 N s 52 1.020977 2 N d 0
104 -0.998619 5 C pz 132 -0.972207 6 N s
41 0.782981 2 N s 101 -0.775674 5 C s
135 0.767534 6 N pz 155 0.759539 7 N s
Vector 244 Occ=0.000000D+00 E= 4.805182D+00
MO Center= -2.4D-01, 4.2D-02, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.002122 5 C s 155 -1.914205 7 N s
196 -1.921008 9 C s 132 -1.853720 6 N s
64 1.618969 3 O s 39 -1.534585 2 N py
108 -1.472484 5 C pz 192 1.264598 9 C s
10 -1.185714 1 O s 159 1.166779 7 N s
Vector 245 Occ=0.000000D+00 E= 4.811658D+00
MO Center= -1.1D-01, -1.6D-02, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.744927 6 N s 155 2.662231 7 N s
159 -2.356683 7 N s 128 -2.115713 6 N s
37 -1.587558 2 N s 104 1.381844 5 C pz
39 -1.156897 2 N py 135 -1.129306 6 N pz
131 0.985290 6 N pz 102 -0.896960 5 C px
Vector 246 Occ=0.000000D+00 E= 4.839627D+00
MO Center= 2.9D-01, -3.5D-01, -3.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.378907 2 N s 101 -1.995410 5 C s
128 1.870423 6 N s 246 1.075773 11 N s
196 -0.925694 9 C s 68 -0.897902 3 O s
37 0.833308 2 N s 223 0.837399 10 O s
108 -0.761330 5 C pz 132 -0.760558 6 N s
Vector 247 Occ=0.000000D+00 E= 4.881662D+00
MO Center= 2.4D-01, -4.7D-02, -4.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.862167 2 N s 101 -2.252703 5 C s
37 1.657455 2 N s 14 -1.479098 1 O s
159 -1.298438 7 N s 266 -1.244447 12 H s
246 1.210486 11 N s 107 1.127487 5 C py
248 -1.123851 11 N py 252 -1.082802 11 N py
Vector 248 Occ=0.000000D+00 E= 4.947836D+00
MO Center= -2.9D-01, 1.9D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.837267 6 N s 159 -4.423632 7 N s
128 -2.642481 6 N s 155 2.155728 7 N s
131 1.917019 6 N pz 158 1.486521 7 N pz
135 -1.465627 6 N pz 196 1.268952 9 C s
129 -1.252949 6 N px 194 1.208751 9 C py
Vector 249 Occ=0.000000D+00 E= 4.967005D+00
MO Center= 7.4D-03, -1.5D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.320578 7 N s 132 -2.056067 6 N s
246 -1.950219 11 N s 101 1.667295 5 C s
194 -1.632563 9 C py 130 1.243931 6 N py
158 -1.203242 7 N pz 249 1.167690 11 N pz
260 1.125430 11 N d -1 118 -1.102109 5 C d 2
Vector 250 Occ=0.000000D+00 E= 5.061169D+00
MO Center= -5.8D-02, 5.7D-03, 6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.567474 7 N s 265 -1.719416 12 H s
105 1.614727 5 C s 196 -1.576577 9 C s
159 -1.397241 7 N s 37 1.379179 2 N s
14 1.351893 1 O s 161 1.270744 7 N py
104 -1.237375 5 C pz 175 -1.180050 8 H s
Vector 251 Occ=0.000000D+00 E= 5.159854D+00
MO Center= 4.6D-01, 4.5D-01, -9.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.992526 7 N s 132 -2.352222 6 N s
250 -1.931441 11 N s 194 -1.915338 9 C py
265 -1.724070 12 H s 174 1.688328 8 H s
41 1.656376 2 N s 157 -1.608423 7 N py
248 -1.555426 11 N py 244 -1.456287 11 N py
Vector 252 Occ=0.000000D+00 E= 5.196369D+00
MO Center= -1.1D-01, -6.7D-01, 4.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.249331 2 N s 10 2.005382 1 O s
155 1.816126 7 N s 104 -1.715172 5 C pz
115 1.656275 5 C d -1 14 -1.351357 1 O s
174 -1.271132 8 H s 41 1.261457 2 N s
100 -1.152325 5 C pz 40 -1.146544 2 N pz
Vector 253 Occ=0.000000D+00 E= 5.219788D+00
MO Center= -8.9D-01, -3.5D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.402962 7 N s 132 -3.722588 6 N s
64 2.453967 3 O s 135 1.772268 6 N pz
68 -1.573954 3 O s 62 -1.540335 3 O py
36 -1.138884 2 N pz 134 -1.030813 6 N py
58 1.025136 3 O py 162 0.922661 7 N pz
Vector 254 Occ=0.000000D+00 E= 5.385638D+00
MO Center= 2.5D-01, 6.2D-01, -7.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.241236 7 N s 128 -2.542508 6 N s
192 -2.489856 9 C s 132 -2.328949 6 N s
159 2.232026 7 N s 103 1.768959 5 C py
174 -1.764993 8 H s 250 1.475478 11 N s
172 -1.460337 7 N d 2 130 1.388210 6 N py
Vector 255 Occ=0.000000D+00 E= 5.493898D+00
MO Center= 3.7D-01, -2.3D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.597175 11 N s 159 3.702123 7 N s
132 -2.891614 6 N s 155 -2.730807 7 N s
265 -2.567588 12 H s 174 2.181461 8 H s
161 -1.618327 7 N py 266 -1.349914 12 H s
157 -1.283732 7 N py 41 1.225652 2 N s
Vector 256 Occ=0.000000D+00 E= 5.527249D+00
MO Center= -4.1D-01, -6.9D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 1.434278 12 H s 41 -1.232303 2 N s
37 -1.166129 2 N s 8 -1.091858 1 O py
63 1.063891 3 O pz 100 0.992958 5 C pz
128 0.991111 6 N s 246 -0.956244 11 N s
104 0.909435 5 C pz 36 0.880398 2 N pz
Vector 257 Occ=0.000000D+00 E= 5.674499D+00
MO Center= 3.6D-02, 9.9D-01, -5.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.312981 6 N s 159 -2.150829 7 N s
219 -2.126041 10 O s 41 -1.886779 2 N s
196 1.743272 9 C s 192 1.505635 9 C s
105 -1.370569 5 C s 127 1.123304 6 N pz
154 1.085633 7 N pz 161 0.984300 7 N py
Vector 258 Occ=0.000000D+00 E= 5.772098D+00
MO Center= -5.6D-01, -9.4D-01, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.290904 3 O pz 8 1.231128 1 O py
219 -1.077581 10 O s 105 -1.030509 5 C s
159 0.967226 7 N s 246 0.942770 11 N s
35 0.927980 2 N py 196 0.885058 9 C s
59 -0.786299 3 O pz 40 0.766059 2 N pz
Vector 259 Occ=0.000000D+00 E= 5.806387D+00
MO Center= 9.9D-01, 7.4D-01, -1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.706036 10 O s 192 -4.185380 9 C s
159 3.763197 7 N s 132 -3.267861 6 N s
191 2.613742 9 C pz 196 -2.310669 9 C s
105 2.139237 5 C s 195 1.916687 9 C pz
37 -1.828401 2 N s 189 -1.836182 9 C px
Vector 260 Occ=0.000000D+00 E= 6.399139D+00
MO Center= 1.5D+00, 8.0D-01, -2.5D+00, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.800365 10 O d -2 228 0.634961 10 O d -1
231 -0.454886 10 O d 2 232 -0.430026 10 O d -2
233 -0.340318 10 O d -1 159 -0.264387 7 N s
236 0.244481 10 O d 2 132 0.236403 6 N s
205 0.207833 9 C d -2 230 0.188811 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.436546D+00
MO Center= -8.3D-02, -1.5D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.984389 11 N s 192 -0.718299 9 C s
20 -0.663764 1 O d 0 250 0.660115 11 N s
195 -0.626937 9 C pz 21 0.621131 1 O d 1
108 0.586147 5 C pz 105 -0.519434 5 C s
196 0.509892 9 C s 248 0.512237 11 N py
Vector 262 Occ=0.000000D+00 E= 6.457918D+00
MO Center= 1.3D+00, 4.9D-01, -2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.423076 9 C s 105 1.413075 5 C s
219 1.394805 10 O s 155 -1.387544 7 N s
195 1.309925 9 C pz 159 0.992628 7 N s
193 -0.899343 9 C px 246 -0.821752 11 N s
231 -0.792922 10 O d 2 128 0.705917 6 N s
Vector 263 Occ=0.000000D+00 E= 6.486920D+00
MO Center= -9.0D-01, -3.7D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.911770 2 N s 101 -1.865689 5 C s
37 1.039081 2 N s 72 -0.928776 3 O d -2
246 0.893819 11 N s 132 -0.754435 6 N s
196 -0.603213 9 C s 77 0.575615 3 O d -2
68 -0.569472 3 O s 103 0.559367 5 C py
Vector 264 Occ=0.000000D+00 E= 6.505247D+00
MO Center= -9.9D-01, -2.5D-01, 2.3D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.615136 2 N s 103 1.131314 5 C py
75 0.943589 3 O d 1 128 -0.927499 6 N s
132 -0.877461 6 N s 80 -0.602180 3 O d 1
38 0.558250 2 N px 107 0.523875 5 C py
108 -0.498397 5 C pz 196 -0.491788 9 C s
Vector 265 Occ=0.000000D+00 E= 6.574177D+00
MO Center= -1.7D-01, -1.9D+00, 1.4D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 0.861097 1 O d -1 10 0.735973 1 O s
64 -0.686653 3 O s 14 0.680325 1 O s
159 -0.652415 7 N s 24 -0.615644 1 O d -1
246 0.610100 11 N s 21 0.577412 1 O d 1
40 0.559846 2 N pz 39 0.551071 2 N py
Vector 266 Occ=0.000000D+00 E= 6.593755D+00
MO Center= -2.0D-01, -1.8D+00, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.166502 11 N s 250 1.009862 11 N s
10 -0.979181 1 O s 101 -0.792141 5 C s
104 0.793778 5 C pz 11 0.786430 1 O px
41 -0.758927 2 N s 39 -0.678894 2 N py
14 -0.663630 1 O s 275 0.627846 13 H s
Vector 267 Occ=0.000000D+00 E= 6.662915D+00
MO Center= 1.5D+00, 7.8D-01, -2.5D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.955490 10 O d 0 234 -0.737149 10 O d 0
207 -0.552000 9 C d 0 231 -0.494683 10 O d 2
132 -0.488134 6 N s 220 -0.477199 10 O px
159 0.459836 7 N s 236 0.380368 10 O d 2
222 -0.351799 10 O pz 230 -0.341047 10 O d 1
Vector 268 Occ=0.000000D+00 E= 6.701326D+00
MO Center= -6.8D-01, -7.9D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.309904 3 O s 66 -0.993364 3 O py
40 -0.825936 2 N pz 196 -0.821398 9 C s
128 -0.796367 6 N s 105 0.767821 5 C s
76 0.763125 3 O d 2 83 -0.750576 4 H s
68 0.698335 3 O s 81 -0.620602 3 O d 2
Vector 269 Occ=0.000000D+00 E= 6.766684D+00
MO Center= -9.8D-01, -2.8D-01, 2.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.293118 2 N s 64 -2.603730 3 O s
68 -1.516504 3 O s 196 1.491033 9 C s
41 1.461885 2 N s 105 -1.266461 5 C s
83 1.235786 4 H s 66 1.160493 3 O py
159 -1.165330 7 N s 132 1.038689 6 N s
Vector 270 Occ=0.000000D+00 E= 6.809005D+00
MO Center= -3.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.147321 2 N s 10 -2.618860 1 O s
41 2.255352 2 N s 14 -1.921259 1 O s
132 -1.128191 6 N s 275 1.076010 13 H s
38 1.065523 2 N px 11 1.042444 1 O px
39 -1.016125 2 N py 101 -1.001520 5 C s
Vector 271 Occ=0.000000D+00 E= 6.837470D+00
MO Center= 1.5D+00, 7.6D-01, -2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.625418 9 C s 219 -2.592838 10 O s
132 2.369244 6 N s 159 -2.368994 7 N s
223 -1.736706 10 O s 196 1.456514 9 C s
222 -1.424962 10 O pz 41 1.391663 2 N s
37 1.151811 2 N s 220 1.010494 10 O px
Vector 272 Occ=0.000000D+00 E= 6.890068D+00
MO Center= 1.5D+00, 7.9D-01, -2.5D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.280334 9 C d -1 221 1.078996 10 O py
228 -0.920146 10 O d -1 233 0.902713 10 O d -1
205 -0.813072 9 C d -2 248 0.777992 11 N py
246 0.735172 11 N s 227 0.617652 10 O d -2
232 -0.605749 10 O d -2 157 0.600130 7 N py
Vector 273 Occ=0.000000D+00 E= 7.012286D+00
MO Center= -3.5D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.850553 2 N s 41 2.748665 2 N s
14 -1.832886 1 O s 12 -1.754646 1 O py
275 -1.464955 13 H s 68 -1.041037 3 O s
101 -1.043442 5 C s 67 1.016285 3 O pz
23 0.954169 1 O d -2 18 -0.915243 1 O d -2
Vector 274 Occ=0.000000D+00 E= 7.028344D+00
MO Center= -7.5D-01, -7.3D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.734397 4 H s 67 -1.453103 3 O pz
275 -1.107678 13 H s 64 -1.039880 3 O s
78 0.988495 3 O d -1 73 -0.940115 3 O d -1
10 0.883085 1 O s 12 -0.854267 1 O py
68 0.773555 3 O s 91 -0.618064 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.351581D+01
MO Center= -2.3D-02, 3.5D-02, -1.4D-01, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.051202 5 C s 92 -1.854330 5 C s
101 -1.503238 5 C s 246 1.396734 11 N s
192 -1.316284 9 C s 184 0.943685 9 C s
219 0.881206 10 O s 97 -0.876171 5 C s
183 -0.852970 9 C s 128 0.689357 6 N s
Vector 276 Occ=0.000000D+00 E= 2.371585D+01
MO Center= 6.7D-01, 5.2D-01, -1.3D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.073000 9 C s 183 -1.858598 9 C s
219 1.676804 10 O s 192 -1.233070 9 C s
196 1.238281 9 C s 105 -1.196579 5 C s
188 -1.071438 9 C s 93 -0.954065 5 C s
92 0.855174 5 C s 159 -0.834245 7 N s
Vector 277 Occ=0.000000D+00 E= 3.498253D+01
MO Center= -3.6D-01, 4.5D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.558547 5 C s 29 -1.437219 2 N s
28 1.350179 2 N s 147 -1.311487 7 N s
146 1.233666 7 N s 120 -1.043487 6 N s
119 0.982331 6 N s 128 -0.854924 6 N s
250 -0.851656 11 N s 192 0.802136 9 C s
Vector 278 Occ=0.000000D+00 E= 3.514504D+01
MO Center= -4.7D-01, 2.2D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.724630 2 N s 28 1.612214 2 N s
147 1.329654 7 N s 146 -1.244647 7 N s
192 -0.788070 9 C s 120 0.735003 6 N s
250 0.731391 11 N s 104 0.720793 5 C pz
119 -0.688436 6 N s 37 -0.645208 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520410D+01
MO Center= 2.3D-01, 2.4D-01, -5.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.755795 11 N s 237 1.644225 11 N s
147 1.039274 7 N s 146 -0.971331 7 N s
120 -0.949067 6 N s 119 0.887813 6 N s
246 -0.752433 11 N s 159 -0.740396 7 N s
128 -0.625049 6 N s 192 0.582001 9 C s
Vector 280 Occ=0.000000D+00 E= 3.527226D+01
MO Center= -7.6D-02, 6.9D-01, -3.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.658830 6 N s 119 1.548481 6 N s
238 1.357520 11 N s 237 -1.268619 11 N s
128 -1.024781 6 N s 246 0.867705 11 N s
147 0.835953 7 N s 146 -0.779807 7 N s
155 0.675738 7 N s 103 0.618982 5 C py
Vector 281 Occ=0.000000D+00 E= 4.951242D+01
MO Center= -3.9D-01, -1.4D+00, 1.7D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -1.952357 1 O s 1 1.869026 1 O s
56 1.303684 3 O s 55 -1.248265 3 O s
14 1.029230 1 O s 10 -0.641607 1 O s
68 -0.570724 3 O s 43 0.501344 2 N py
64 0.392619 3 O s 41 -0.374759 2 N s
Vector 282 Occ=0.000000D+00 E= 4.953876D+01
MO Center= -7.5D-01, -7.3D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.951911 3 O s 55 1.867829 3 O s
41 -1.408536 2 N s 2 -1.304367 1 O s
1 1.247947 1 O s 68 0.994717 3 O s
64 -0.871925 3 O s 159 -0.763511 7 N s
132 0.724768 6 N s 37 0.704738 2 N s
Vector 283 Occ=0.000000D+00 E= 4.965388D+01
MO Center= 1.5D+00, 8.0D-01, -2.5D+00, r^2= 9.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.351898 10 O s 210 2.246792 10 O s
219 -0.698519 10 O s 195 -0.689901 9 C pz
128 -0.546244 6 N s 193 0.467044 9 C px
155 0.437370 7 N s 223 -0.431438 10 O s
215 0.426650 10 O s 103 0.310780 5 C py
center of mass
--------------
x = 0.05003298 y = 0.06689221 z = -0.04565523
moments of inertia (a.u.)
------------------
1707.069006480564 -109.088909597258 520.265614860023
-109.088909597258 1392.319668648968 470.900872910978
520.265614860023 470.900872910978 913.632915452386
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.492948 -1.578246 -1.578246 2.663544
1 0 1 0 -0.594620 -1.391969 -1.391969 2.189318
1 0 0 1 0.330460 0.730248 0.730248 -1.130035
2 2 0 0 -30.831522 -92.555232 -92.555232 154.278943
2 1 1 0 3.378761 -26.805515 -26.805515 56.989792
2 1 0 1 -6.213962 131.330382 131.330382 -268.874727
2 0 2 0 -9.401333 -173.921442 -173.921442 338.441552
2 0 1 1 -11.246945 118.756575 118.756575 -248.760094
2 0 0 2 -17.123663 -293.214921 -293.214921 569.306180
Line search:
step= 1.00 grad=-2.8D-02 hess= 9.7D-03 energy= -522.534652 mode=downhill
new step= 1.43 predicted energy= -522.536473
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 2
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.10041206 -2.00336631 1.37710275
2 N 7.0000 -0.74140236 -0.83568460 1.16256551
3 O 8.0000 -1.03223934 -0.13877822 2.31437095
4 H 1.0000 -1.05574115 -0.84606408 2.99279022
5 C 6.0000 -0.18879889 -0.11449604 0.19968231
6 N 7.0000 -0.54290341 1.24652427 0.07134308
7 N 7.0000 0.06089502 1.66112847 -0.88847748
8 H 1.0000 -0.02794064 2.66170703 -1.14876446
9 C 6.0000 0.85474879 0.64645492 -1.61943242
10 O 8.0000 1.49983143 0.81441763 -2.56449326
11 N 7.0000 0.58929714 -0.49969161 -0.78674545
12 H 1.0000 1.00423024 -1.42028837 -0.95031758
13 H 1.0000 -0.66840714 -2.75684618 1.10195773
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 472.4504707866
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.3003795721 2.2948495471 -1.1266386310
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 557.9
Time prior to 1st pass: 558.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5314952383 -9.95D+02 1.16D-03 2.55D-02 571.9
d= 0,ls=0.0,diis 2 -522.5347784408 -3.28D-03 4.59D-04 4.71D-03 585.0
d= 0,ls=0.0,diis 3 -522.5324653261 2.31D-03 3.61D-04 2.22D-02 597.8
d= 0,ls=0.0,diis 4 -522.5352828226 -2.82D-03 6.59D-05 6.27D-04 610.3
d= 0,ls=0.0,diis 5 -522.5353436387 -6.08D-05 2.20D-05 1.13D-04 623.2
d= 0,ls=0.0,diis 6 -522.5353533243 -9.69D-06 6.76D-06 7.64D-06 636.0
d= 0,ls=0.0,diis 7 -522.5353540008 -6.76D-07 3.19D-06 1.91D-06 649.4
Total DFT energy = -522.535354000776
One electron energy = -1621.932587108647
Coulomb energy = 692.086933687024
Exchange-Corr. energy = -65.140171365735
Nuclear repulsion energy = 472.450470786582
Numeric. integr. density = 66.000006593903
Total iterative time = 91.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961020D+01
MO Center= -1.0D-01, -2.0D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551327 1 O s 2 0.469676 1 O s
14 0.025964 1 O s
Vector 2 Occ=2.000000D+00 E=-1.959788D+01
MO Center= -1.0D+00, -1.4D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551329 3 O s 56 0.469693 3 O s
Vector 3 Occ=2.000000D+00 E=-1.955763D+01
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551281 10 O s 211 0.469643 10 O s
Vector 4 Occ=2.000000D+00 E=-1.493178D+01
MO Center= -7.4D-01, -8.4D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557501 2 N s 29 0.465608 2 N s
Vector 5 Occ=2.000000D+00 E=-1.489005D+01
MO Center= 6.1D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557283 7 N s 147 0.465603 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485950D+01
MO Center= -5.4D-01, 1.2D+00, 7.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557297 6 N s 120 0.465672 6 N s
128 -0.030843 6 N s
Vector 7 Occ=2.000000D+00 E=-1.481514D+01
MO Center= 5.9D-01, -5.0D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557353 11 N s 238 0.465532 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075395D+01
MO Center= -1.9D-01, -1.1D-01, 2.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.562959 5 C s 93 0.462918 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074866D+01
MO Center= 8.5D-01, 6.5D-01, -1.6D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563048 9 C s 184 0.462850 9 C s
219 -0.025137 10 O s
Vector 10 Occ=2.000000D+00 E=-1.617380D+00
MO Center= -4.1D-01, -4.4D-01, 8.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.305799 2 N s 6 0.247534 1 O s
10 0.197750 1 O s 60 0.198025 3 O s
124 0.173645 6 N s 151 0.171273 7 N s
64 0.163477 3 O s 97 0.161697 5 C s
41 0.145818 2 N s 14 -0.127614 1 O s
Vector 11 Occ=2.000000D+00 E=-1.594306D+00
MO Center= -2.0D-01, 4.9D-01, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301500 7 N s 124 0.265398 6 N s
33 -0.186446 2 N s 6 -0.183638 1 O s
155 0.152842 7 N s 10 -0.147848 1 O s
128 0.140585 6 N s 60 -0.138507 3 O s
188 0.114558 9 C s 64 -0.111366 3 O s
Vector 12 Occ=2.000000D+00 E=-1.507737D+00
MO Center= 1.2D+00, 7.8D-01, -2.1D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.467634 10 O s 219 0.320840 10 O s
188 0.267959 9 C s 211 -0.162464 10 O s
124 -0.115402 6 N s 184 -0.101906 9 C s
210 -0.101645 10 O s 218 0.101406 10 O pz
191 -0.088429 9 C pz 187 -0.084385 9 C pz
Vector 13 Occ=2.000000D+00 E=-1.468512D+00
MO Center= -6.7D-01, -9.8D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 0.408603 3 O s 6 -0.350951 1 O s
64 0.314189 3 O s 10 -0.280723 1 O s
68 -0.173670 3 O s 56 -0.140109 3 O s
14 0.124464 1 O s 2 0.120659 1 O s
35 0.109678 2 N py 55 -0.087450 3 O s
Vector 14 Occ=2.000000D+00 E=-1.415867D+00
MO Center= 2.7D-01, -9.7D-02, -4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.395176 11 N s 246 0.265754 11 N s
97 0.238848 5 C s 151 -0.190436 7 N s
238 -0.144599 11 N s 6 -0.126290 1 O s
10 -0.105226 1 O s 124 -0.100229 6 N s
237 -0.091743 11 N s 93 -0.089490 5 C s
Vector 15 Occ=2.000000D+00 E=-1.312060D+00
MO Center= -3.1D-01, -3.1D-01, 5.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.234844 2 N s 97 0.230754 5 C s
37 0.205557 2 N s 60 -0.205380 3 O s
242 -0.186581 11 N s 246 -0.172892 11 N s
64 -0.170678 3 O s 6 -0.167425 1 O s
10 -0.147073 1 O s 124 0.133246 6 N s
Vector 16 Occ=2.000000D+00 E=-1.222909D+00
MO Center= -1.1D-01, 7.5D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.291772 7 N s 124 -0.264752 6 N s
155 0.264524 7 N s 128 -0.250736 6 N s
33 0.203228 2 N s 37 0.151644 2 N s
41 -0.145226 2 N s 6 -0.134286 1 O s
132 0.129935 6 N s 159 -0.128842 7 N s
Vector 17 Occ=2.000000D+00 E=-1.135140D+00
MO Center= 2.5D-01, 6.0D-01, -7.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.321830 7 N s 132 -0.250100 6 N s
188 -0.206505 9 C s 196 -0.182116 9 C s
242 0.172547 11 N s 126 0.148683 6 N py
152 -0.137401 7 N px 153 0.137337 7 N py
244 -0.137796 11 N py 154 0.134634 7 N pz
Vector 18 Occ=2.000000D+00 E=-1.082089D+00
MO Center= 2.8D-02, -1.7D-01, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.241910 5 C s 33 -0.184901 2 N s
245 0.160203 11 N pz 37 -0.132065 2 N s
60 0.129687 3 O s 8 -0.128317 1 O py
188 -0.127556 9 C s 64 0.114107 3 O s
190 0.110082 9 C py 241 0.108082 11 N pz
Vector 19 Occ=2.000000D+00 E=-1.052811D+00
MO Center= -1.0D-01, -8.2D-01, 4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.207536 1 O py 35 -0.169189 2 N py
4 0.140260 1 O py 245 0.133219 11 N pz
12 0.117807 1 O py 31 -0.111748 2 N py
98 0.108340 5 C px 100 -0.106602 5 C pz
128 -0.102734 6 N s 243 -0.103172 11 N px
Vector 20 Occ=2.000000D+00 E=-9.931584D-01
MO Center= -4.5D-01, 6.9D-02, 7.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236036 2 N pz 63 -0.196105 3 O pz
153 0.160015 7 N py 32 0.157526 2 N pz
41 0.130821 2 N s 59 -0.131010 3 O pz
40 0.129100 2 N pz 99 0.118985 5 C py
67 -0.115065 3 O pz 60 -0.108723 3 O s
Vector 21 Occ=2.000000D+00 E=-9.868710D-01
MO Center= -3.0D-01, -1.7D-01, 5.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 0.158938 3 O pz 8 0.152829 1 O py
34 0.143441 2 N px 127 0.143985 6 N pz
128 0.117371 6 N s 124 0.114612 6 N s
243 0.108993 11 N px 59 0.107237 3 O pz
99 0.107476 5 C py 4 0.103438 1 O py
Vector 22 Occ=2.000000D+00 E=-9.675138D-01
MO Center= -2.1D-01, 2.4D-01, 8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 -0.152650 6 N px 37 0.142904 2 N s
154 -0.135213 7 N pz 35 -0.127120 2 N py
152 -0.121816 7 N px 34 -0.116958 2 N px
98 -0.114720 5 C px 10 -0.112321 1 O s
100 -0.111841 5 C pz 121 -0.101271 6 N px
Vector 23 Occ=2.000000D+00 E=-9.583140D-01
MO Center= 5.0D-01, 1.4D-01, -8.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.262766 11 N py 190 -0.184257 9 C py
153 0.179413 7 N py 240 0.177812 11 N py
265 -0.176855 12 H s 159 0.142247 7 N s
248 0.129835 11 N py 186 -0.126166 9 C py
264 -0.126054 12 H s 149 0.119070 7 N py
Vector 24 Occ=2.000000D+00 E=-9.261672D-01
MO Center= -2.2D-01, -2.0D-01, 4.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.201060 1 O s 7 0.169385 1 O px
152 -0.164759 7 N px 37 -0.162006 2 N s
34 0.151873 2 N px 6 0.133311 1 O s
41 0.122269 2 N s 35 0.118197 2 N py
3 0.117081 1 O px 11 0.114436 1 O px
Vector 25 Occ=2.000000D+00 E=-8.706857D-01
MO Center= 1.4D+00, 7.9D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.435648 10 O s 215 0.295480 10 O s
218 -0.275595 10 O pz 188 -0.218858 9 C s
214 -0.199478 10 O pz 216 0.194921 10 O px
192 -0.174787 9 C s 191 0.155907 9 C pz
222 -0.141981 10 O pz 212 0.140834 10 O px
Vector 26 Occ=2.000000D+00 E=-8.447522D-01
MO Center= -8.1D-01, -4.2D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.308748 3 O s 62 0.299969 3 O py
159 0.233800 7 N s 66 0.210705 3 O py
58 0.208883 3 O py 60 0.207877 3 O s
132 -0.201605 6 N s 9 -0.153833 1 O pz
83 -0.154254 4 H s 13 -0.128035 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.318734D-01
MO Center= 6.6D-01, 7.0D-01, -1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.195592 10 O px 189 0.168600 9 C px
125 -0.159802 6 N px 220 0.146063 10 O px
243 0.137771 11 N px 218 0.135887 10 O pz
191 0.132383 9 C pz 212 0.131806 10 O px
152 -0.123297 7 N px 185 0.113713 9 C px
Vector 28 Occ=2.000000D+00 E=-8.133537D-01
MO Center= -3.5D-02, -8.4D-01, 6.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.243353 1 O px 10 0.224668 1 O s
11 0.189112 1 O px 3 0.168140 1 O px
6 0.156374 1 O s 61 -0.135785 3 O px
98 -0.133525 5 C px 275 -0.123000 13 H s
34 -0.119633 2 N px 243 -0.114810 11 N px
Vector 29 Occ=2.000000D+00 E=-7.940488D-01
MO Center= -1.3D-01, 1.1D+00, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.396164 6 N s 124 0.225153 6 N s
126 0.215532 6 N py 217 0.174635 10 O py
155 -0.169785 7 N s 125 -0.164760 6 N px
130 0.162029 6 N py 127 0.159309 6 N pz
122 0.145274 6 N py 221 0.131361 10 O py
Vector 30 Occ=2.000000D+00 E=-7.803341D-01
MO Center= -6.6D-02, -3.1D-01, 4.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.251765 3 O px 65 0.214518 3 O px
57 0.171678 3 O px 243 -0.164349 11 N px
7 -0.141573 1 O px 247 -0.130961 11 N px
41 0.127372 2 N s 216 0.120173 10 O px
11 -0.118473 1 O px 245 -0.111222 11 N pz
Vector 31 Occ=2.000000D+00 E=-7.561186D-01
MO Center= -2.9D-01, -1.5D+00, 1.4D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.368292 1 O pz 13 0.337986 1 O pz
5 0.253382 1 O pz 159 0.211743 7 N s
132 -0.192776 6 N s 62 0.177236 3 O py
66 0.143287 3 O py 7 -0.126040 1 O px
58 0.121673 3 O py 196 -0.115551 9 C s
Vector 32 Occ=2.000000D+00 E=-7.191652D-01
MO Center= 9.4D-01, 8.2D-01, -1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355964 10 O py 221 0.286495 10 O py
213 0.244923 10 O py 159 -0.214596 7 N s
128 -0.179359 6 N s 132 0.133481 6 N s
216 -0.108827 10 O px 127 -0.102422 6 N pz
41 0.100693 2 N s 162 -0.100789 7 N pz
Vector 33 Occ=2.000000D+00 E=-6.762920D-01
MO Center= -3.5D-01, -3.1D-01, 8.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.291878 3 O px 65 0.269591 3 O px
57 0.200859 3 O px 34 -0.198689 2 N px
196 0.158877 9 C s 38 -0.155140 2 N px
243 0.143109 11 N px 247 0.132729 11 N px
30 -0.132005 2 N px 37 0.123515 2 N s
Vector 34 Occ=0.000000D+00 E=-5.788991D-01
MO Center= -1.6D-01, 6.2D-01, -1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -0.206594 6 N px 156 0.201686 7 N px
125 -0.199789 6 N px 152 0.192036 7 N px
34 0.188552 2 N px 38 0.164132 2 N px
127 -0.153928 6 N pz 131 -0.153884 6 N pz
158 0.150590 7 N pz 154 0.144107 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.302680D-01
MO Center= -2.7D-01, 1.5D-01, 2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.433206 2 N s 102 0.336690 5 C px
98 0.281721 5 C px 104 0.275147 5 C pz
37 0.273604 2 N s 129 -0.258884 6 N px
125 -0.208739 6 N px 131 -0.203019 6 N pz
68 -0.181461 3 O s 247 -0.180685 11 N px
Vector 36 Occ=0.000000D+00 E=-3.825096D-01
MO Center= 8.1D-01, 6.0D-01, -1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.483678 9 C px 189 0.320325 9 C px
195 0.312378 9 C pz 220 -0.239074 10 O px
191 0.225656 9 C pz 216 -0.207090 10 O px
247 -0.205072 11 N px 185 0.202967 9 C px
159 0.183840 7 N s 222 -0.180103 10 O pz
Vector 37 Occ=0.000000D+00 E=-3.486266D-01
MO Center= -2.4D-01, -9.5D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.553285 1 O s 196 -0.460556 9 C s
10 0.449342 1 O s 246 0.436044 11 N s
155 0.370968 7 N s 68 -0.326369 3 O s
43 0.320320 2 N py 175 -0.316520 8 H s
276 -0.306351 13 H s 39 0.276013 2 N py
Vector 38 Occ=0.000000D+00 E=-3.317150D-01
MO Center= -1.5D-01, -5.3D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.170332 6 N s 159 -0.541289 7 N s
68 0.495318 3 O s 266 -0.460072 12 H s
128 0.450145 6 N s 162 -0.391723 7 N pz
196 -0.331165 9 C s 64 0.313948 3 O s
160 0.294140 7 N px 103 -0.271137 5 C py
Vector 39 Occ=0.000000D+00 E=-3.192796D-01
MO Center= -2.8D-01, -5.3D-01, 4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.015893 2 N s 196 -0.796642 9 C s
14 -0.635131 1 O s 276 0.581952 13 H s
37 0.549665 2 N s 10 -0.423750 1 O s
155 0.422890 7 N s 192 -0.382774 9 C s
246 0.373418 11 N s 68 -0.344375 3 O s
Vector 40 Occ=0.000000D+00 E=-3.085840D-01
MO Center= -3.4D-01, 7.6D-01, -4.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.824920 2 N s 159 -0.825410 7 N s
105 -0.769847 5 C s 175 0.690590 8 H s
37 0.624577 2 N s 155 -0.429874 7 N s
132 0.309426 6 N s 33 0.300201 2 N s
108 -0.301304 5 C pz 196 -0.286855 9 C s
Vector 41 Occ=0.000000D+00 E=-2.943730D-01
MO Center= -5.9D-02, -3.8D-01, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.750033 2 N s 266 0.599181 12 H s
84 -0.476788 4 H s 196 -0.465983 9 C s
250 -0.451349 11 N s 132 -0.447319 6 N s
267 0.434203 12 H s 175 -0.384645 8 H s
159 0.320276 7 N s 101 0.306396 5 C s
Vector 42 Occ=0.000000D+00 E=-2.785805D-01
MO Center= -7.1D-02, -2.4D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.145236 5 C s 132 -1.063747 6 N s
159 1.014763 7 N s 41 0.855165 2 N s
14 -0.721296 1 O s 192 -0.536873 9 C s
37 0.520479 2 N s 84 -0.520866 4 H s
266 -0.503379 12 H s 107 0.474978 5 C py
Vector 43 Occ=0.000000D+00 E=-2.598368D-01
MO Center= -1.8D-01, -8.7D-01, 1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.778399 9 C s 132 0.760090 6 N s
84 0.620298 4 H s 106 0.551022 5 C px
276 -0.512683 13 H s 68 -0.479258 3 O s
85 0.450832 4 H s 107 0.392763 5 C py
105 0.382146 5 C s 14 0.331694 1 O s
Vector 44 Occ=0.000000D+00 E=-2.466282D-01
MO Center= 3.9D-02, 2.5D-01, -8.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.608620 9 C s 132 1.493599 6 N s
105 1.117621 5 C s 192 -1.087258 9 C s
41 1.044965 2 N s 159 -0.983044 7 N s
162 -0.780811 7 N pz 253 -0.666623 11 N pz
250 -0.519264 11 N s 135 -0.466714 6 N pz
Vector 45 Occ=0.000000D+00 E=-2.398277D-01
MO Center= 1.9D-01, 5.9D-01, -4.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.037856 5 C s 196 -1.034115 9 C s
68 0.701593 3 O s 192 -0.630733 9 C s
14 -0.618488 1 O s 108 0.605530 5 C pz
276 0.466373 13 H s 107 0.462520 5 C py
44 -0.415490 2 N pz 84 -0.390359 4 H s
Vector 46 Occ=0.000000D+00 E=-2.303212D-01
MO Center= 1.1D-01, 2.7D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.863986 6 N s 159 -0.882504 7 N s
276 0.833147 13 H s 106 0.732754 5 C px
162 -0.602384 7 N pz 223 -0.545803 10 O s
160 0.534890 7 N px 108 -0.441154 5 C pz
16 0.434021 1 O py 197 0.415196 9 C px
Vector 47 Occ=0.000000D+00 E=-2.153879D-01
MO Center= 1.5D-01, -3.1D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.650195 2 N s 14 -1.253229 1 O s
159 -1.154204 7 N s 107 0.973954 5 C py
108 -0.929671 5 C pz 101 0.824883 5 C s
267 -0.609715 12 H s 68 -0.587670 3 O s
155 -0.500482 7 N s 135 -0.491899 6 N pz
Vector 48 Occ=0.000000D+00 E=-1.939851D-01
MO Center= -3.9D-01, -2.5D-01, -2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.093599 7 N s 132 2.996474 6 N s
106 -1.425205 5 C px 160 0.952779 7 N px
250 0.876802 11 N s 197 0.820102 9 C px
133 0.799964 6 N px 135 -0.803703 6 N pz
101 0.679552 5 C s 162 -0.677462 7 N pz
Vector 49 Occ=0.000000D+00 E=-1.907820D-01
MO Center= 2.2D-01, 1.6D-01, -7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.351412 6 N s 159 -3.217734 7 N s
162 -1.376780 7 N pz 250 1.150162 11 N s
252 0.964912 11 N py 105 0.950876 5 C s
196 -0.876336 9 C s 135 -0.816288 6 N pz
101 0.753570 5 C s 108 0.716783 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.849698D-01
MO Center= -4.0D-01, 8.8D-02, -1.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.370735 6 N s 159 -6.180101 7 N s
107 -2.626129 5 C py 105 1.919360 5 C s
41 -1.860499 2 N s 162 -1.557415 7 N pz
161 1.452047 7 N py 252 1.187293 11 N py
135 -1.087703 6 N pz 160 0.979158 7 N px
Vector 51 Occ=0.000000D+00 E=-1.746467D-01
MO Center= 3.7D-01, 3.9D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.343377 9 C s 199 1.486937 9 C pz
105 -1.006456 5 C s 101 -0.982608 5 C s
159 -0.920012 7 N s 132 0.869238 6 N s
250 -0.774426 11 N s 68 -0.759296 3 O s
108 -0.746515 5 C pz 107 -0.716071 5 C py
Vector 52 Occ=0.000000D+00 E=-1.658518D-01
MO Center= 9.7D-01, 2.4D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.246196 6 N s 196 -2.646213 9 C s
41 2.056371 2 N s 159 -1.661453 7 N s
198 1.637139 9 C py 252 -1.367897 11 N py
105 1.295335 5 C s 101 0.995492 5 C s
162 -0.835601 7 N pz 251 0.800735 11 N px
Vector 53 Occ=0.000000D+00 E=-1.561669D-01
MO Center= -2.5D-01, 1.4D-01, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.146834 2 N s 108 -3.636004 5 C pz
196 -2.371314 9 C s 68 -2.182703 3 O s
106 1.851283 5 C px 14 -1.774900 1 O s
44 1.769869 2 N pz 132 1.249833 6 N s
250 -1.213136 11 N s 267 -1.167812 12 H s
Vector 54 Occ=0.000000D+00 E=-1.504534D-01
MO Center= 7.6D-02, -3.5D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.316412 9 C s 41 -2.379741 2 N s
108 2.326394 5 C pz 105 -1.699599 5 C s
68 1.347748 3 O s 197 -1.222141 9 C px
252 -1.148526 11 N py 276 1.149762 13 H s
159 1.138013 7 N s 250 -1.117370 11 N s
Vector 55 Occ=0.000000D+00 E=-1.422111D-01
MO Center= -4.4D-01, -9.0D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.500737 7 N s 132 5.986904 6 N s
44 2.222813 2 N pz 161 2.156701 7 N py
250 1.653074 11 N s 42 -1.622618 2 N px
135 -1.511473 6 N pz 107 1.396559 5 C py
133 1.376685 6 N px 68 -1.227048 3 O s
Vector 56 Occ=0.000000D+00 E=-1.347364D-01
MO Center= -3.2D-01, -3.4D-01, 5.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.179410 7 N s 132 4.146144 6 N s
162 -1.827470 7 N pz 105 -1.742214 5 C s
44 -1.656575 2 N pz 43 1.514876 2 N py
135 -1.343980 6 N pz 199 1.299184 9 C pz
14 1.176612 1 O s 277 1.085213 13 H s
Vector 57 Occ=0.000000D+00 E=-1.263215D-01
MO Center= -7.1D-01, 2.9D-01, 6.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.781795 2 N s 68 -2.293795 3 O s
196 -1.660461 9 C s 105 1.614971 5 C s
132 1.559687 6 N s 176 -1.391820 8 H s
43 1.170468 2 N py 42 1.162387 2 N px
135 -1.147269 6 N pz 107 1.076212 5 C py
Vector 58 Occ=0.000000D+00 E=-1.184571D-01
MO Center= 5.5D-01, -8.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 3.766163 12 H s 196 -3.239553 9 C s
250 3.100297 11 N s 107 2.728040 5 C py
176 -1.597335 8 H s 41 1.541300 2 N s
105 -1.545763 5 C s 198 1.470177 9 C py
161 1.383856 7 N py 43 -1.336660 2 N py
Vector 59 Occ=0.000000D+00 E=-1.142802D-01
MO Center= 3.6D-01, 5.3D-01, -7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.065539 5 C s 196 -7.311850 9 C s
108 -3.810652 5 C pz 199 -3.308393 9 C pz
159 3.177220 7 N s 250 -3.154453 11 N s
197 2.608398 9 C px 107 2.541565 5 C py
132 -2.266323 6 N s 106 1.941256 5 C px
Vector 60 Occ=0.000000D+00 E=-1.101079D-01
MO Center= 3.3D-01, 8.1D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.169302 5 C s 132 -4.502069 6 N s
108 -4.403797 5 C pz 196 -4.177990 9 C s
159 3.432283 7 N s 135 2.576717 6 N pz
250 2.482050 11 N s 106 2.459884 5 C px
199 -2.418941 9 C pz 197 1.630501 9 C px
Vector 61 Occ=0.000000D+00 E=-9.943624D-02
MO Center= -9.0D-01, -6.9D-01, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.661055 7 N s 41 5.376342 2 N s
132 -5.370331 6 N s 105 -4.036640 5 C s
162 2.578295 7 N pz 196 -2.467359 9 C s
108 -2.343836 5 C pz 250 2.235793 11 N s
14 -2.079671 1 O s 134 -1.922837 6 N py
Vector 62 Occ=0.000000D+00 E=-9.704614D-02
MO Center= -7.4D-02, 1.3D+00, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.590744 7 N s 105 2.870996 5 C s
132 -2.785659 6 N s 176 -2.426358 8 H s
43 -1.962801 2 N py 252 1.957338 11 N py
161 1.687439 7 N py 41 -1.672023 2 N s
162 1.451980 7 N pz 175 -1.421412 8 H s
Vector 63 Occ=0.000000D+00 E=-8.845365D-02
MO Center= 5.2D-01, 6.0D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.282681 9 C s 105 -8.881713 5 C s
108 6.330455 5 C pz 107 -4.165689 5 C py
199 4.018893 9 C pz 41 -3.730429 2 N s
132 -3.422606 6 N s 159 2.868052 7 N s
160 -2.753471 7 N px 162 2.060258 7 N pz
Vector 64 Occ=0.000000D+00 E=-8.191939D-02
MO Center= -6.5D-01, -7.1D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.593772 9 C s 107 -5.236688 5 C py
41 -4.203958 2 N s 132 -3.499665 6 N s
105 -3.054676 5 C s 108 2.691516 5 C pz
252 2.651172 11 N py 250 -2.580618 11 N s
43 2.422743 2 N py 44 -2.429462 2 N pz
Vector 65 Occ=0.000000D+00 E=-7.295602D-02
MO Center= -4.6D-01, -4.0D-01, 6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.952476 7 N s 132 -6.137708 6 N s
43 4.177588 2 N py 14 2.839031 1 O s
106 2.455829 5 C px 196 -1.930910 9 C s
162 1.921253 7 N pz 107 -1.798512 5 C py
42 -1.723110 2 N px 68 -1.681585 3 O s
Vector 66 Occ=0.000000D+00 E=-6.675205D-02
MO Center= -5.3D-01, -4.3D-01, -6.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.325832 7 N s 105 -7.391911 5 C s
44 -4.838326 2 N pz 108 4.516483 5 C pz
68 3.616934 3 O s 250 3.469701 11 N s
132 -2.562289 6 N s 135 2.433330 6 N pz
41 -2.355018 2 N s 101 -1.992645 5 C s
Vector 67 Occ=0.000000D+00 E=-6.054483D-02
MO Center= 6.5D-01, -7.4D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.562244 9 C s 159 5.779341 7 N s
41 -4.332042 2 N s 132 -4.259559 6 N s
250 -3.870437 11 N s 267 -3.364387 12 H s
198 -2.776909 9 C py 106 -2.666841 5 C px
108 2.622258 5 C pz 199 2.217632 9 C pz
Vector 68 Occ=0.000000D+00 E=-5.455109D-02
MO Center= 6.7D-01, 3.5D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.409332 7 N s 41 6.495908 2 N s
105 -6.252696 5 C s 250 5.242365 11 N s
44 3.765964 2 N pz 107 -2.988286 5 C py
106 -2.942587 5 C px 68 -2.914237 3 O s
14 -2.856576 1 O s 132 -2.267128 6 N s
Vector 69 Occ=0.000000D+00 E=-4.390060D-02
MO Center= -2.3D-01, -9.0D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.649134 7 N s 132 -4.029290 6 N s
105 -3.102902 5 C s 41 -2.698341 2 N s
133 -2.426817 6 N px 134 -2.212836 6 N py
16 1.862039 1 O py 175 -1.857532 8 H s
277 1.630636 13 H s 250 1.608240 11 N s
Vector 70 Occ=0.000000D+00 E=-3.847096D-02
MO Center= 5.8D-01, -2.5D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.831236 5 C s 196 -15.664108 9 C s
108 -6.038170 5 C pz 253 -4.756883 11 N pz
198 3.936198 9 C py 106 3.464574 5 C px
199 -3.432412 9 C pz 41 -3.321293 2 N s
251 3.229871 11 N px 44 2.520391 2 N pz
Vector 71 Occ=0.000000D+00 E=-2.902149D-02
MO Center= 2.3D-01, 3.7D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.974320 6 N s 159 -14.237264 7 N s
41 -12.611944 2 N s 162 -6.729862 7 N pz
135 -5.525463 6 N pz 198 -5.167380 9 C py
160 4.941213 7 N px 108 4.861902 5 C pz
105 3.587155 5 C s 252 3.171411 11 N py
Vector 72 Occ=0.000000D+00 E=-2.334860D-02
MO Center= -3.2D-01, -4.8D-02, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.256191 7 N s 105 9.285361 5 C s
41 -8.305536 2 N s 196 -6.057386 9 C s
132 -5.011278 6 N s 43 -4.828547 2 N py
134 -3.131842 6 N py 252 3.037064 11 N py
250 -2.877930 11 N s 135 2.632429 6 N pz
Vector 73 Occ=0.000000D+00 E=-1.871102D-02
MO Center= -5.1D-01, -7.3D-02, 1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -9.708590 11 N s 159 8.995307 7 N s
132 -7.268015 6 N s 105 6.286376 5 C s
41 4.537365 2 N s 108 -4.100805 5 C pz
42 3.860967 2 N px 135 3.410078 6 N pz
196 -2.262879 9 C s 69 -1.992466 3 O px
Vector 74 Occ=0.000000D+00 E=-1.141853D-02
MO Center= -7.2D-01, 1.1D-02, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.099977 11 N s 108 10.914335 5 C pz
196 10.099439 9 C s 106 -8.583806 5 C px
105 -7.196628 5 C s 41 -5.359784 2 N s
132 -4.882573 6 N s 266 -3.766750 12 H s
42 3.710060 2 N px 252 -3.581014 11 N py
Vector 75 Occ=0.000000D+00 E=-1.367753D-03
MO Center= -7.0D-01, 5.0D-02, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.265947 2 N s 159 -12.969368 7 N s
132 9.970644 6 N s 108 -9.049738 5 C pz
107 7.829546 5 C py 196 -6.912755 9 C s
14 -5.103519 1 O s 161 5.067113 7 N py
106 4.929089 5 C px 162 -4.273404 7 N pz
Vector 76 Occ=0.000000D+00 E= 6.533239D-03
MO Center= -3.4D-02, -1.6D-01, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.084339 7 N s 41 -10.084457 2 N s
14 7.334367 1 O s 107 -7.313380 5 C py
132 -7.057327 6 N s 43 6.922242 2 N py
105 4.946022 5 C s 42 -4.714740 2 N px
135 3.459024 6 N pz 250 -3.391770 11 N s
Vector 77 Occ=0.000000D+00 E= 1.631867D-02
MO Center= 1.5D-01, -3.5D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.122834 7 N s 132 -9.041667 6 N s
41 8.020663 2 N s 250 -7.677518 11 N s
276 -5.036341 13 H s 105 4.052284 5 C s
42 3.897287 2 N px 162 3.872001 7 N pz
107 -3.793319 5 C py 133 -3.602816 6 N px
Vector 78 Occ=0.000000D+00 E= 2.744869D-02
MO Center= 1.0D-01, 9.6D-01, -6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 31.735552 6 N s 159 -22.944818 7 N s
196 17.126926 9 C s 41 -12.950017 2 N s
105 -11.986400 5 C s 108 8.272729 5 C pz
107 -7.088872 5 C py 135 -5.117336 6 N pz
133 4.600930 6 N px 161 4.372242 7 N py
Vector 79 Occ=0.000000D+00 E= 3.485444D-02
MO Center= 4.8D-01, 4.1D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.021819 2 N s 108 -6.712031 5 C pz
250 -6.696206 11 N s 196 -6.309601 9 C s
159 -6.075565 7 N s 105 5.647057 5 C s
132 4.413084 6 N s 42 4.190096 2 N px
44 3.660790 2 N pz 14 -3.310504 1 O s
Vector 80 Occ=0.000000D+00 E= 4.151561D-02
MO Center= 3.1D-01, 6.0D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.155472 7 N s 132 24.879795 6 N s
135 -8.382491 6 N pz 108 6.333369 5 C pz
162 -6.046645 7 N pz 134 5.780658 6 N py
160 4.759972 7 N px 133 4.263194 6 N px
107 -3.793328 5 C py 41 -3.643781 2 N s
Vector 81 Occ=0.000000D+00 E= 6.180230D-02
MO Center= 2.8D-01, 8.6D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.447325 2 N s 196 -13.179272 9 C s
105 10.390172 5 C s 108 -9.329556 5 C pz
159 9.280126 7 N s 161 -6.021680 7 N py
252 -5.713734 11 N py 223 -4.853828 10 O s
14 -4.499258 1 O s 106 4.338662 5 C px
Vector 82 Occ=0.000000D+00 E= 6.895149D-02
MO Center= 5.4D-01, 9.2D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.655250 7 N s 161 -9.161962 7 N py
132 -8.324355 6 N s 250 -8.253246 11 N s
105 -7.528783 5 C s 252 -7.100948 11 N py
196 6.383358 9 C s 14 -5.121491 1 O s
162 4.640656 7 N pz 175 4.581459 8 H s
Vector 83 Occ=0.000000D+00 E= 8.159674D-02
MO Center= 1.5D+00, 9.1D-01, -2.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -40.667213 7 N s 132 40.328659 6 N s
105 -24.102137 5 C s 196 23.486134 9 C s
199 10.751095 9 C pz 108 10.126476 5 C pz
135 -9.980003 6 N pz 162 -9.867572 7 N pz
160 7.154198 7 N px 197 -6.941994 9 C px
Vector 84 Occ=0.000000D+00 E= 8.678994D-02
MO Center= 2.4D-01, -3.9D-02, -2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -21.589539 9 C s 105 20.514626 5 C s
14 10.928271 1 O s 108 -10.938765 5 C pz
68 -9.065937 3 O s 43 7.915812 2 N py
250 -7.757719 11 N s 106 6.873063 5 C px
223 6.860578 10 O s 132 -6.233956 6 N s
Vector 85 Occ=0.000000D+00 E= 9.328377D-02
MO Center= 2.0D-01, 1.4D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.146038 2 N s 159 9.130161 7 N s
132 -7.759691 6 N s 68 -5.640205 3 O s
14 -5.595131 1 O s 105 -5.238249 5 C s
43 -4.493117 2 N py 196 4.356473 9 C s
134 -4.175827 6 N py 198 -3.564511 9 C py
Vector 86 Occ=0.000000D+00 E= 1.041563D-01
MO Center= -7.4D-02, -2.5D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.616526 6 N s 159 -18.037216 7 N s
68 10.255221 3 O s 41 -9.822176 2 N s
135 -7.450972 6 N pz 14 7.293726 1 O s
162 -6.494821 7 N pz 160 5.147672 7 N px
134 4.332222 6 N py 44 -3.927301 2 N pz
Vector 87 Occ=0.000000D+00 E= 1.187214D-01
MO Center= 1.5D-02, -4.7D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.162423 7 N s 132 -24.106662 6 N s
14 -12.147167 1 O s 162 6.185099 7 N pz
252 -6.211738 11 N py 41 5.799552 2 N s
135 5.806174 6 N pz 223 5.607462 10 O s
196 -4.493951 9 C s 105 3.798774 5 C s
Vector 88 Occ=0.000000D+00 E= 1.224907D-01
MO Center= -7.2D-01, 5.6D-01, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 52.126021 7 N s 132 -42.546272 6 N s
135 21.066740 6 N pz 41 -16.708929 2 N s
134 -15.912330 6 N py 68 14.835955 3 O s
162 12.155413 7 N pz 160 -11.044468 7 N px
84 -9.302729 4 H s 133 -9.150558 6 N px
Vector 89 Occ=0.000000D+00 E= 1.523792D-01
MO Center= -9.4D-02, -2.2D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.067064 7 N s 132 -19.517543 6 N s
68 -12.032860 3 O s 41 11.423705 2 N s
135 8.115503 6 N pz 253 -5.759836 11 N pz
14 5.324731 1 O s 250 -5.033008 11 N s
107 -4.581255 5 C py 276 -4.480646 13 H s
Vector 90 Occ=0.000000D+00 E= 1.597139D-01
MO Center= 2.6D-01, 6.5D-01, -7.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.106448 7 N s 132 30.220694 6 N s
196 9.879987 9 C s 135 -8.882258 6 N pz
162 -7.540375 7 N pz 105 -7.011189 5 C s
160 6.481987 7 N px 134 6.078786 6 N py
175 5.504589 8 H s 133 4.996853 6 N px
Vector 91 Occ=0.000000D+00 E= 1.986704D-01
MO Center= -7.0D-01, -1.6D+00, 1.1D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.847456 7 N s 132 -17.056485 6 N s
41 -6.570834 2 N s 135 6.430098 6 N pz
250 5.741448 11 N s 276 -5.616514 13 H s
162 4.880502 7 N pz 14 4.814319 1 O s
84 -4.520950 4 H s 133 -3.737060 6 N px
Vector 92 Occ=0.000000D+00 E= 2.044850D-01
MO Center= -7.8D-01, -1.3D+00, 2.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.224139 7 N s 84 -5.841328 4 H s
132 -4.812881 6 N s 68 3.386504 3 O s
101 3.248619 5 C s 135 3.000253 6 N pz
276 2.429429 13 H s 70 -2.296030 3 O py
71 2.262271 3 O pz 37 -1.862492 2 N s
Vector 93 Occ=0.000000D+00 E= 2.458899D-01
MO Center= -2.2D-01, -4.0D-01, 6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.881162 2 N s 68 -6.439389 3 O s
14 -4.479866 1 O s 108 -3.847552 5 C pz
44 3.650850 2 N pz 103 2.910161 5 C py
107 2.726254 5 C py 159 -2.568593 7 N s
42 2.291681 2 N px 253 1.906627 11 N pz
Vector 94 Occ=0.000000D+00 E= 2.532298D-01
MO Center= 7.2D-02, -6.1D-01, 3.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.055383 7 N s 132 14.516756 6 N s
250 10.796089 11 N s 135 -7.061544 6 N pz
105 -6.945261 5 C s 14 5.915835 1 O s
43 5.738180 2 N py 266 -5.093072 12 H s
68 -4.991082 3 O s 134 4.965267 6 N py
Vector 95 Occ=0.000000D+00 E= 2.643734D-01
MO Center= -6.8D-02, 3.3D-01, -5.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.080241 6 N s 68 -6.621218 3 O s
159 -4.623218 7 N s 252 4.625751 11 N py
44 4.385143 2 N pz 175 -4.137676 8 H s
107 -3.996417 5 C py 223 -3.427075 10 O s
135 -3.203683 6 N pz 43 2.880009 2 N py
Vector 96 Occ=0.000000D+00 E= 2.654771D-01
MO Center= 4.7D-01, 4.4D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.914586 3 O s 132 5.389670 6 N s
41 -4.867641 2 N s 159 -4.796188 7 N s
44 -3.558011 2 N pz 43 -2.936209 2 N py
161 2.252011 7 N py 193 -2.054090 9 C px
102 1.956306 5 C px 101 -1.728004 5 C s
Vector 97 Occ=0.000000D+00 E= 2.741164D-01
MO Center= 5.6D-02, 3.8D-01, -5.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.468944 7 N s 41 -6.817765 2 N s
175 -6.713435 8 H s 196 5.753641 9 C s
161 5.403090 7 N py 108 4.527697 5 C pz
252 4.234587 11 N py 266 4.042858 12 H s
107 -3.930551 5 C py 276 -3.908937 13 H s
Vector 98 Occ=0.000000D+00 E= 2.869745D-01
MO Center= 1.3D-01, -1.3D-02, -5.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.060678 7 N s 132 14.941699 6 N s
196 5.291529 9 C s 135 -4.860978 6 N pz
105 -3.989304 5 C s 161 3.796677 7 N py
192 3.702636 9 C s 108 3.338469 5 C pz
162 -2.990279 7 N pz 44 -2.959819 2 N pz
Vector 99 Occ=0.000000D+00 E= 2.902152D-01
MO Center= 6.7D-02, -1.6D-01, -2.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.556403 5 C s 250 -9.006983 11 N s
108 -6.408793 5 C pz 43 5.928323 2 N py
161 5.755898 7 N py 196 -5.686818 9 C s
175 -5.113643 8 H s 266 5.073757 12 H s
106 4.565616 5 C px 14 4.342182 1 O s
Vector 100 Occ=0.000000D+00 E= 3.176682D-01
MO Center= 5.3D-01, -1.3D-03, -7.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.456822 2 N s 159 -7.377425 7 N s
68 -5.096058 3 O s 266 -5.001287 12 H s
251 4.607205 11 N px 101 4.071195 5 C s
253 -4.041845 11 N pz 252 -3.938249 11 N py
192 3.729844 9 C s 198 3.404269 9 C py
Vector 101 Occ=0.000000D+00 E= 3.263179D-01
MO Center= 1.5D-01, 1.2D+00, -8.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.781015 5 C s 41 2.617416 2 N s
132 -2.433054 6 N s 108 -2.370722 5 C pz
105 2.159491 5 C s 196 -2.109305 9 C s
160 -2.097794 7 N px 159 1.589843 7 N s
84 -1.550713 4 H s 37 1.365008 2 N s
Vector 102 Occ=0.000000D+00 E= 3.338766D-01
MO Center= -4.6D-01, -4.2D-01, 8.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.420280 2 N s 101 -8.201467 5 C s
159 -7.474167 7 N s 68 -4.741092 3 O s
108 -4.386176 5 C pz 37 3.943642 2 N s
132 3.878624 6 N s 196 -3.806927 9 C s
104 -3.575123 5 C pz 44 3.479137 2 N pz
Vector 103 Occ=0.000000D+00 E= 3.401086D-01
MO Center= -2.6D-01, 1.9D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.042377 2 N s 159 10.944471 7 N s
105 -5.394456 5 C s 132 -5.339425 6 N s
250 -5.145137 11 N s 135 4.634734 6 N pz
104 -4.593103 5 C pz 102 4.351890 5 C px
134 -4.118937 6 N py 14 -4.093290 1 O s
Vector 104 Occ=0.000000D+00 E= 3.593005D-01
MO Center= 1.1D-01, 2.5D-01, -1.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.409254 2 N s 196 -5.618865 9 C s
14 -5.480342 1 O s 250 -5.441965 11 N s
108 -5.093330 5 C pz 194 -4.085501 9 C py
162 -3.654260 7 N pz 252 -3.601496 11 N py
68 -3.581599 3 O s 42 3.387789 2 N px
Vector 105 Occ=0.000000D+00 E= 3.766120D-01
MO Center= 8.8D-02, 3.7D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.749238 7 N s 250 -11.451624 11 N s
132 -9.553707 6 N s 105 8.314286 5 C s
108 -6.476953 5 C pz 196 -5.505030 9 C s
41 5.224085 2 N s 106 5.027366 5 C px
223 4.015343 10 O s 135 3.889438 6 N pz
Vector 106 Occ=0.000000D+00 E= 3.774082D-01
MO Center= -2.3D-01, 1.5D-01, -3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.745314 5 C s 159 -6.533504 7 N s
196 6.067910 9 C s 104 -4.259326 5 C pz
41 -3.844040 2 N s 192 -3.496130 9 C s
250 -3.356536 11 N s 246 -3.066846 11 N s
135 -2.992497 6 N pz 107 -2.670960 5 C py
Vector 107 Occ=0.000000D+00 E= 4.012661D-01
MO Center= 1.4D-02, 1.7D-02, 2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.980952 6 N s 101 -4.956172 5 C s
128 4.256491 6 N s 105 3.806398 5 C s
196 -3.818007 9 C s 41 -3.603545 2 N s
161 3.460544 7 N py 108 -3.225767 5 C pz
103 -3.122604 5 C py 107 -2.464690 5 C py
Vector 108 Occ=0.000000D+00 E= 4.174059D-01
MO Center= -1.5D-01, 6.4D-03, 4.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.579801 6 N s 159 -15.640554 7 N s
105 -11.002059 5 C s 196 8.962111 9 C s
41 6.823679 2 N s 135 -5.986554 6 N pz
101 -5.507144 5 C s 14 -5.239599 1 O s
134 4.900191 6 N py 68 -4.038114 3 O s
Vector 109 Occ=0.000000D+00 E= 4.291510D-01
MO Center= -2.9D-01, 1.5D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.650333 2 N s 161 -4.277020 7 N py
14 -3.982923 1 O s 132 -3.992986 6 N s
252 -3.776396 11 N py 250 -3.628302 11 N s
105 -3.473752 5 C s 107 3.473096 5 C py
175 3.342509 8 H s 155 3.069040 7 N s
Vector 110 Occ=0.000000D+00 E= 4.389947D-01
MO Center= -2.6D-01, 5.7D-01, -8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.827817 6 N s 159 -8.777151 7 N s
105 -8.554628 5 C s 250 7.519609 11 N s
196 7.435011 9 C s 108 6.457748 5 C pz
101 -5.923839 5 C s 223 -4.812503 10 O s
252 4.748625 11 N py 246 3.678517 11 N s
Vector 111 Occ=0.000000D+00 E= 4.478516D-01
MO Center= -9.8D-02, 2.5D-01, 5.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.899988 5 C s 196 -9.925979 9 C s
41 -8.938351 2 N s 223 6.148899 10 O s
106 4.540899 5 C px 108 -4.127000 5 C pz
42 -4.020029 2 N px 195 3.880928 9 C pz
250 -3.222404 11 N s 103 -3.038731 5 C py
Vector 112 Occ=0.000000D+00 E= 4.570326D-01
MO Center= 1.9D-01, -7.8D-03, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.358974 9 C s 101 7.467960 5 C s
223 -6.262066 10 O s 250 -5.480802 11 N s
196 4.412429 9 C s 103 4.231465 5 C py
252 -4.179399 11 N py 104 -3.981214 5 C pz
219 -3.916820 10 O s 132 -3.776080 6 N s
Vector 113 Occ=0.000000D+00 E= 4.677010D-01
MO Center= -4.0D-02, -1.2D-01, -1.9D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.903334 6 N s 159 -14.202345 7 N s
196 8.323321 9 C s 135 -7.447750 6 N pz
108 6.058296 5 C pz 223 -5.152348 10 O s
252 -4.832223 11 N py 41 -4.745417 2 N s
134 4.594922 6 N py 101 4.524085 5 C s
Vector 114 Occ=0.000000D+00 E= 4.845286D-01
MO Center= -7.0D-02, 3.8D-02, 2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.020022 7 N s 105 5.420259 5 C s
14 -5.065151 1 O s 101 4.816488 5 C s
192 4.787969 9 C s 132 -4.525756 6 N s
135 3.407953 6 N pz 43 -3.121123 2 N py
68 2.754263 3 O s 196 -2.651717 9 C s
Vector 115 Occ=0.000000D+00 E= 5.183447D-01
MO Center= -2.9D-01, 5.4D-02, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.074869 2 N s 196 -7.125371 9 C s
134 4.914926 6 N py 14 -4.183323 1 O s
108 -3.746585 5 C pz 128 -3.441814 6 N s
107 3.338210 5 C py 223 -3.033278 10 O s
161 -2.913386 7 N py 105 2.850039 5 C s
Vector 116 Occ=0.000000D+00 E= 5.291641D-01
MO Center= -1.7D-01, -5.8D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.599007 7 N s 41 -8.756481 2 N s
105 7.185883 5 C s 196 -7.059389 9 C s
132 -6.818715 6 N s 192 -5.209411 9 C s
101 4.992696 5 C s 37 -3.626324 2 N s
104 3.252017 5 C pz 161 -3.180065 7 N py
Vector 117 Occ=0.000000D+00 E= 5.329398D-01
MO Center= 2.2D-02, 4.7D-01, -5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.809170 6 N s 159 -17.869272 7 N s
105 -8.330948 5 C s 196 7.774555 9 C s
223 -6.579625 10 O s 250 4.725153 11 N s
194 4.506959 9 C py 135 -4.432313 6 N pz
195 -4.439962 9 C pz 108 4.399557 5 C pz
Vector 118 Occ=0.000000D+00 E= 5.363507D-01
MO Center= -1.3D-01, -1.5D-01, 5.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.363528 7 N s 132 -10.614233 6 N s
41 -9.846869 2 N s 192 -7.661898 9 C s
250 6.213377 11 N s 14 5.983500 1 O s
196 -4.822345 9 C s 68 3.347823 3 O s
248 3.125603 11 N py 162 2.975425 7 N pz
Vector 119 Occ=0.000000D+00 E= 5.544766D-01
MO Center= 2.0D-01, 2.1D-01, -4.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.634119 2 N s 132 -5.518066 6 N s
159 3.299097 7 N s 192 3.112018 9 C s
14 -3.085791 1 O s 135 2.688101 6 N pz
250 -2.372765 11 N s 157 2.216111 7 N py
68 -1.981827 3 O s 108 -1.988815 5 C pz
Vector 120 Occ=0.000000D+00 E= 5.824235D-01
MO Center= 1.2D-01, 3.5D-02, -3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -17.021085 7 N s 132 16.500030 6 N s
101 -6.517975 5 C s 155 6.019658 7 N s
162 -4.473117 7 N pz 196 3.960180 9 C s
37 3.883971 2 N s 135 -3.882785 6 N pz
223 -3.395159 10 O s 130 -3.073964 6 N py
Vector 121 Occ=0.000000D+00 E= 6.051550D-01
MO Center= -6.2D-03, -7.0D-01, 7.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.993063 6 N s 159 -6.697350 7 N s
14 4.443308 1 O s 196 4.087507 9 C s
43 3.413604 2 N py 107 -3.356449 5 C py
192 3.115711 9 C s 104 -2.985991 5 C pz
223 -2.968170 10 O s 101 -2.572189 5 C s
Vector 122 Occ=0.000000D+00 E= 6.131593D-01
MO Center= -8.1D-02, -2.3D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.665822 6 N s 105 -7.615059 5 C s
41 5.390979 2 N s 196 5.273825 9 C s
246 -4.454875 11 N s 252 -3.807037 11 N py
250 -3.770145 11 N s 155 -3.517519 7 N s
192 3.505366 9 C s 104 -2.624974 5 C pz
Vector 123 Occ=0.000000D+00 E= 6.345796D-01
MO Center= -3.4D-01, -3.9D-01, 5.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.653074 6 N s 159 -4.493964 7 N s
40 3.870054 2 N pz 103 -3.867238 5 C py
101 2.942934 5 C s 37 -2.500438 2 N s
155 2.280868 7 N s 105 -2.103926 5 C s
41 1.936031 2 N s 68 -1.795944 3 O s
Vector 124 Occ=0.000000D+00 E= 6.524112D-01
MO Center= 2.0D-01, 2.8D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.968241 2 N s 250 -6.812214 11 N s
132 6.258660 6 N s 161 -5.078210 7 N py
68 -4.780459 3 O s 252 -4.600577 11 N py
159 -4.407605 7 N s 246 3.850176 11 N s
266 -3.724802 12 H s 155 -3.530958 7 N s
Vector 125 Occ=0.000000D+00 E= 6.697901D-01
MO Center= -8.1D-02, 1.1D-01, -8.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.556405 6 N s 159 -12.972669 7 N s
41 -10.913127 2 N s 196 7.721578 9 C s
192 7.263569 9 C s 108 4.646204 5 C pz
103 -4.584663 5 C py 105 -4.607026 5 C s
128 3.801375 6 N s 246 -3.730853 11 N s
Vector 126 Occ=0.000000D+00 E= 6.815052D-01
MO Center= 2.0D-01, 6.2D-02, -4.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.986235 11 N s 132 -4.415453 6 N s
155 4.025652 7 N s 195 -3.287272 9 C pz
192 -3.263958 9 C s 252 3.247344 11 N py
14 2.749834 1 O s 39 2.575843 2 N py
196 -2.033563 9 C s 223 -1.986464 10 O s
Vector 127 Occ=0.000000D+00 E= 6.959333D-01
MO Center= 1.8D-01, 4.2D-01, -6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.498216 6 N s 101 8.051865 5 C s
159 7.884416 7 N s 246 -7.837300 11 N s
196 6.368856 9 C s 161 4.129950 7 N py
105 -3.845654 5 C s 223 3.845113 10 O s
175 -3.785553 8 H s 41 -3.703331 2 N s
Vector 128 Occ=0.000000D+00 E= 7.186330D-01
MO Center= -4.1D-01, -6.3D-02, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.481148 6 N s 159 -15.074595 7 N s
103 -4.519209 5 C py 105 -3.546202 5 C s
161 3.509037 7 N py 196 3.306794 9 C s
246 -3.047607 11 N s 135 -2.964434 6 N pz
162 -2.529510 7 N pz 37 -2.248869 2 N s
Vector 129 Occ=0.000000D+00 E= 7.403625D-01
MO Center= -2.1D-01, -1.9D-01, 8.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.228362 7 N s 132 -11.993020 6 N s
196 -6.211806 9 C s 105 5.365369 5 C s
155 -4.942594 7 N s 161 -4.531252 7 N py
250 -4.098358 11 N s 162 3.308891 7 N pz
101 3.259783 5 C s 108 -3.251106 5 C pz
Vector 130 Occ=0.000000D+00 E= 7.568458D-01
MO Center= -3.8D-01, 1.2D-02, 8.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.145978 7 N s 132 13.388114 6 N s
135 -5.709091 6 N pz 134 3.646243 6 N py
37 -3.246290 2 N s 160 3.193787 7 N px
162 -3.205279 7 N pz 250 -2.865332 11 N s
101 2.503884 5 C s 196 2.480379 9 C s
Vector 131 Occ=0.000000D+00 E= 7.612866D-01
MO Center= 1.8D-01, 4.1D-01, -2.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.338860 6 N s 159 -8.971887 7 N s
196 4.330462 9 C s 105 -3.668917 5 C s
41 -2.945742 2 N s 135 -2.392020 6 N pz
108 2.284639 5 C pz 162 -2.007041 7 N pz
68 1.885838 3 O s 107 -1.706670 5 C py
Vector 132 Occ=0.000000D+00 E= 7.729633D-01
MO Center= -4.1D-02, 3.5D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.974767 7 N s 132 -6.829485 6 N s
192 -4.498226 9 C s 14 3.571856 1 O s
161 -3.143150 7 N py 41 -2.553664 2 N s
253 -2.348756 11 N pz 246 2.208840 11 N s
162 2.174882 7 N pz 135 2.065267 6 N pz
Vector 133 Occ=0.000000D+00 E= 7.932445D-01
MO Center= 1.1D-01, -1.7D-01, 7.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.824785 7 N s 192 4.520749 9 C s
196 3.556461 9 C s 37 3.468485 2 N s
14 -2.855904 1 O s 223 -2.868882 10 O s
134 -2.502453 6 N py 135 2.306593 6 N pz
107 -2.165802 5 C py 103 -2.107214 5 C py
Vector 134 Occ=0.000000D+00 E= 7.976163D-01
MO Center= 9.7D-01, 5.1D-01, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.737719 7 N s 132 -4.782034 6 N s
41 -2.722903 2 N s 135 2.125260 6 N pz
134 -2.059483 6 N py 162 1.886115 7 N pz
196 1.693341 9 C s 220 -1.630866 10 O px
108 1.600688 5 C pz 105 -1.495348 5 C s
Vector 135 Occ=0.000000D+00 E= 8.176628D-01
MO Center= 9.4D-01, 4.8D-01, -1.6D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.121357 9 C s 105 6.830691 5 C s
223 -5.627986 10 O s 196 -4.757844 9 C s
219 -4.411226 10 O s 104 -3.844251 5 C pz
199 -3.474514 9 C pz 222 -3.379483 10 O pz
246 -3.366220 11 N s 102 3.091332 5 C px
Vector 136 Occ=0.000000D+00 E= 8.300041D-01
MO Center= 3.9D-01, -3.2D-01, -7.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.147247 2 N s 132 3.288502 6 N s
250 -3.132329 11 N s 101 3.076769 5 C s
68 -2.768086 3 O s 223 -2.706355 10 O s
192 2.587522 9 C s 84 2.004554 4 H s
70 1.895473 3 O py 159 -1.770589 7 N s
Vector 137 Occ=0.000000D+00 E= 8.491622D-01
MO Center= 1.8D-02, 5.0D-01, -4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.172899 9 C s 41 -1.617149 2 N s
105 -1.536781 5 C s 223 1.538632 10 O s
107 -1.455738 5 C py 195 1.306642 9 C pz
199 1.267452 9 C pz 250 -1.240244 11 N s
102 1.167066 5 C px 108 1.094634 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.527473D-01
MO Center= 5.1D-01, -1.6D-02, -6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.691815 5 C s 159 -4.002720 7 N s
14 -3.909979 1 O s 68 -3.723130 3 O s
246 -3.309102 11 N s 105 3.220181 5 C s
41 2.763150 2 N s 192 2.654626 9 C s
103 -2.625517 5 C py 44 2.348653 2 N pz
Vector 139 Occ=0.000000D+00 E= 8.645934D-01
MO Center= 2.5D-02, -4.5D-01, 3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.902728 5 C s 132 5.580384 6 N s
250 -5.136063 11 N s 246 -4.606864 11 N s
41 -4.475726 2 N s 37 -3.644344 2 N s
159 -3.331388 7 N s 14 3.159277 1 O s
107 -3.072734 5 C py 249 -2.751909 11 N pz
Vector 140 Occ=0.000000D+00 E= 8.883617D-01
MO Center= -2.1D-01, -1.2D-01, 6.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.794506 2 N s 37 5.719751 2 N s
68 -5.700834 3 O s 14 -5.023712 1 O s
105 -4.238559 5 C s 101 -3.657455 5 C s
246 3.428613 11 N s 196 3.099350 9 C s
155 2.567251 7 N s 128 -2.358806 6 N s
Vector 141 Occ=0.000000D+00 E= 9.074234D-01
MO Center= 9.9D-02, 6.4D-01, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.914793 6 N s 159 -11.652425 7 N s
128 -9.341296 6 N s 155 8.801073 7 N s
196 7.490912 9 C s 103 6.745908 5 C py
105 -6.654080 5 C s 192 -6.293932 9 C s
41 -4.818958 2 N s 195 -4.740616 9 C pz
Vector 142 Occ=0.000000D+00 E= 9.463225D-01
MO Center= 2.7D-02, 1.2D-02, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.736741 7 N s 192 -8.997863 9 C s
132 -7.433108 6 N s 246 6.123189 11 N s
41 -5.238676 2 N s 37 -3.931625 2 N s
104 3.907762 5 C pz 14 3.552224 1 O s
156 3.433457 7 N px 158 -3.212372 7 N pz
Vector 143 Occ=0.000000D+00 E= 9.654942D-01
MO Center= -2.0D-01, -8.7D-01, 6.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.620740 5 C s 41 -3.011522 2 N s
276 2.922986 13 H s 104 -2.903171 5 C pz
249 -2.790450 11 N pz 194 2.546519 9 C py
10 -2.390237 1 O s 246 -2.392658 11 N s
102 2.209830 5 C px 250 -1.986019 11 N s
Vector 144 Occ=0.000000D+00 E= 9.971667D-01
MO Center= 3.4D-01, -2.7D-01, -6.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.281741 5 C s 194 7.265463 9 C py
249 -6.590758 11 N pz 128 -4.189312 6 N s
247 4.120278 11 N px 158 3.926121 7 N pz
192 -3.875699 9 C s 104 -3.266551 5 C pz
253 -3.069155 11 N pz 103 -2.805416 5 C py
Vector 145 Occ=0.000000D+00 E= 1.024583D+00
MO Center= -5.4D-02, -2.0D-01, 3.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.225601 2 N s 192 5.761363 9 C s
68 -4.001479 3 O s 101 -3.115653 5 C s
246 -3.023996 11 N s 14 -2.812407 1 O s
250 -2.659443 11 N s 249 2.494490 11 N pz
84 -2.307590 4 H s 252 -2.317709 11 N py
Vector 146 Occ=0.000000D+00 E= 1.032863D+00
MO Center= 1.5D-01, 4.4D-01, -2.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.812155 6 N s 192 -4.585474 9 C s
161 -4.423836 7 N py 246 -3.792245 11 N s
250 -3.415502 11 N s 175 3.377816 8 H s
249 -2.967501 11 N pz 252 -2.912845 11 N py
158 -2.726821 7 N pz 104 -2.692080 5 C pz
Vector 147 Occ=0.000000D+00 E= 1.051055D+00
MO Center= 1.9D-01, 8.9D-02, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.964304 7 N s 128 6.761784 6 N s
132 -6.737783 6 N s 246 -5.168929 11 N s
266 5.175991 12 H s 158 -4.574984 7 N pz
250 -4.210316 11 N s 192 -3.909192 9 C s
37 3.670938 2 N s 14 -3.507833 1 O s
Vector 148 Occ=0.000000D+00 E= 1.053842D+00
MO Center= -1.1D-01, -9.5D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.643432 7 N s 41 5.110757 2 N s
132 -3.823456 6 N s 276 -3.317443 13 H s
250 -2.630194 11 N s 246 -2.376566 11 N s
10 2.302051 1 O s 104 -2.139719 5 C pz
42 1.797830 2 N px 135 1.784638 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.071110D+00
MO Center= 3.6D-01, 5.3D-01, -9.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.842550 6 N s 155 -4.731832 7 N s
246 4.565941 11 N s 250 4.436915 11 N s
192 -4.411987 9 C s 105 -3.735197 5 C s
175 3.066855 8 H s 158 -2.973544 7 N pz
101 -2.944616 5 C s 266 -2.728664 12 H s
Vector 150 Occ=0.000000D+00 E= 1.098592D+00
MO Center= -4.5D-01, -5.0D-01, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.325398 7 N s 132 -11.956735 6 N s
101 8.786444 5 C s 41 -6.920719 2 N s
68 5.640803 3 O s 135 5.003297 6 N pz
37 -4.878736 2 N s 84 -4.691623 4 H s
192 -4.362457 9 C s 105 4.092874 5 C s
Vector 151 Occ=0.000000D+00 E= 1.129426D+00
MO Center= -8.5D-02, 5.9D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.470742 9 C s 41 3.072295 2 N s
128 -2.910867 6 N s 159 -2.580826 7 N s
108 -1.777688 5 C pz 103 1.669810 5 C py
158 1.559897 7 N pz 196 -1.542200 9 C s
14 -1.511488 1 O s 105 1.474565 5 C s
Vector 152 Occ=0.000000D+00 E= 1.158357D+00
MO Center= 2.7D-01, 6.9D-01, -6.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.391985 6 N s 159 -6.691801 7 N s
175 -4.406183 8 H s 161 3.695752 7 N py
192 3.671004 9 C s 14 3.368379 1 O s
219 -3.197942 10 O s 157 3.047111 7 N py
155 2.497283 7 N s 68 -2.457880 3 O s
Vector 153 Occ=0.000000D+00 E= 1.208783D+00
MO Center= -3.6D-01, -7.8D-01, 4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.409530 1 O s 68 -5.751915 3 O s
43 5.373382 2 N py 10 -3.802117 1 O s
194 -3.242988 9 C py 155 3.118665 7 N s
159 -3.052287 7 N s 132 3.030188 6 N s
248 -2.885466 11 N py 157 -2.649625 7 N py
Vector 154 Occ=0.000000D+00 E= 1.218174D+00
MO Center= -1.4D-01, -7.1D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.073539 2 N s 132 -8.567373 6 N s
159 8.506009 7 N s 14 -6.623430 1 O s
196 -5.049948 9 C s 101 4.491046 5 C s
108 -4.248212 5 C pz 246 -4.182995 11 N s
105 4.064043 5 C s 250 -3.979117 11 N s
Vector 155 Occ=0.000000D+00 E= 1.250907D+00
MO Center= -3.2D-01, -3.4D-01, 6.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.600903 6 N s 68 5.284265 3 O s
192 4.471204 9 C s 159 -4.301296 7 N s
14 -3.844063 1 O s 101 -3.615485 5 C s
37 3.577860 2 N s 64 -3.376312 3 O s
105 -3.000933 5 C s 196 2.881561 9 C s
Vector 156 Occ=0.000000D+00 E= 1.256253D+00
MO Center= 4.7D-02, -2.8D-01, 9.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.419172 2 N s 14 -7.111238 1 O s
68 -4.781024 3 O s 192 4.045526 9 C s
248 -3.110890 11 N py 159 3.045096 7 N s
266 -2.445129 12 H s 246 -2.347255 11 N s
250 -2.300191 11 N s 252 -2.288056 11 N py
Vector 157 Occ=0.000000D+00 E= 1.275528D+00
MO Center= -3.0D-01, 2.6D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.281783 7 N s 132 -7.238185 6 N s
68 -6.260576 3 O s 64 3.616709 3 O s
101 3.606338 5 C s 135 3.527165 6 N pz
192 3.449791 9 C s 37 -3.326106 2 N s
157 3.132178 7 N py 14 2.957361 1 O s
Vector 158 Occ=0.000000D+00 E= 1.288025D+00
MO Center= 2.4D-02, 4.8D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.589493 2 N s 192 -5.214596 9 C s
68 -5.165774 3 O s 101 -4.251690 5 C s
155 3.016961 7 N s 196 -2.597968 9 C s
157 -2.244387 7 N py 159 2.211282 7 N s
64 2.195868 3 O s 219 2.176635 10 O s
Vector 159 Occ=0.000000D+00 E= 1.326866D+00
MO Center= 3.1D-01, 7.1D-01, -6.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.147047 2 N s 105 -6.459750 5 C s
196 6.360029 9 C s 159 -5.293328 7 N s
132 4.198109 6 N s 68 -4.109439 3 O s
14 -3.381416 1 O s 155 3.312213 7 N s
246 -3.215270 11 N s 104 -3.185454 5 C pz
Vector 160 Occ=0.000000D+00 E= 1.335130D+00
MO Center= -1.0D-01, -1.8D-01, 3.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.734648 2 N s 192 5.520580 9 C s
159 4.601029 7 N s 132 -4.576801 6 N s
248 -4.518920 11 N py 14 -4.382458 1 O s
37 4.374363 2 N s 108 -3.957008 5 C pz
157 3.865578 7 N py 104 -3.724301 5 C pz
Vector 161 Occ=0.000000D+00 E= 1.353099D+00
MO Center= 2.9D-01, 2.7D-01, -6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.135221 9 C s 219 -7.534570 10 O s
37 5.504560 2 N s 195 -4.656562 9 C pz
41 4.523564 2 N s 128 -4.475433 6 N s
103 3.975124 5 C py 104 -3.781683 5 C pz
223 -3.357455 10 O s 105 -3.088079 5 C s
Vector 162 Occ=0.000000D+00 E= 1.367991D+00
MO Center= -7.4D-02, -2.5D-01, 2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.953342 5 C s 37 -6.541925 2 N s
41 -5.407627 2 N s 219 4.513407 10 O s
105 4.009913 5 C s 195 3.858235 9 C pz
40 3.735107 2 N pz 246 -3.452655 11 N s
132 -3.201992 6 N s 159 3.144774 7 N s
Vector 163 Occ=0.000000D+00 E= 1.406683D+00
MO Center= -3.9D-01, -3.8D-02, 8.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.308362 5 C s 41 -6.839847 2 N s
128 -6.283953 6 N s 37 -6.240486 2 N s
14 3.148620 1 O s 157 -2.823515 7 N py
155 2.721515 7 N s 105 2.632390 5 C s
38 -2.559270 2 N px 161 -2.439559 7 N py
Vector 164 Occ=0.000000D+00 E= 1.411926D+00
MO Center= 1.4D-02, -4.3D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.264015 2 N s 104 -6.880774 5 C pz
101 -5.162471 5 C s 14 5.019831 1 O s
39 4.602761 2 N py 102 4.489918 5 C px
128 3.763999 6 N s 250 -3.122427 11 N s
157 3.058707 7 N py 192 -3.071001 9 C s
Vector 165 Occ=0.000000D+00 E= 1.419988D+00
MO Center= 8.5D-02, -4.8D-02, -4.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.044890 5 C s 128 -5.493271 6 N s
246 -4.623193 11 N s 192 3.421764 9 C s
158 3.255544 7 N pz 249 -3.087953 11 N pz
252 -2.971312 11 N py 266 -2.459695 12 H s
250 -2.332161 11 N s 37 -2.220087 2 N s
Vector 166 Occ=0.000000D+00 E= 1.469462D+00
MO Center= -2.3D-01, -4.1D-01, 5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.832656 9 C s 246 -6.783208 11 N s
132 4.491951 6 N s 159 -3.181084 7 N s
219 -3.042104 10 O s 37 2.568781 2 N s
161 1.949526 7 N py 102 1.828893 5 C px
104 -1.784304 5 C pz 10 -1.642163 1 O s
Vector 167 Occ=0.000000D+00 E= 1.513572D+00
MO Center= 4.3D-01, 3.2D-01, -7.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.576716 2 N s 195 3.791549 9 C pz
196 -3.597250 9 C s 101 -3.296913 5 C s
219 2.921509 10 O s 105 2.655472 5 C s
108 -2.519951 5 C pz 68 -2.450378 3 O s
223 2.462310 10 O s 249 2.252855 11 N pz
Vector 168 Occ=0.000000D+00 E= 1.537391D+00
MO Center= -2.3D-01, 3.8D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 12.025758 6 N s 155 -10.423890 7 N s
159 8.037409 7 N s 41 -5.989191 2 N s
132 -4.873753 6 N s 131 -4.746928 6 N pz
37 -4.664771 2 N s 103 -4.436229 5 C py
104 3.723225 5 C pz 129 3.690533 6 N px
Vector 169 Occ=0.000000D+00 E= 1.589657D+00
MO Center= 2.5D-02, 1.7D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.009237 6 N s 155 -6.469058 7 N s
195 5.129913 9 C pz 192 4.864863 9 C s
41 4.685297 2 N s 103 -4.154285 5 C py
101 -3.606486 5 C s 193 -3.466613 9 C px
14 -3.133976 1 O s 132 3.062915 6 N s
Vector 170 Occ=0.000000D+00 E= 1.613370D+00
MO Center= 2.4D-01, 5.5D-01, -6.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.307061 9 C s 246 -9.368839 11 N s
101 8.777264 5 C s 155 -7.475293 7 N s
252 -3.485507 11 N py 41 -3.202475 2 N s
195 3.059071 9 C pz 37 -2.958495 2 N s
266 -2.709502 12 H s 250 -2.480921 11 N s
Vector 171 Occ=0.000000D+00 E= 1.642168D+00
MO Center= 2.3D-02, -5.0D-01, 1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.107263 11 N s 101 -7.180359 5 C s
192 -4.395623 9 C s 132 4.301641 6 N s
159 -4.092627 7 N s 265 -3.296755 12 H s
194 2.792222 9 C py 128 2.492876 6 N s
130 -2.189022 6 N py 103 -2.107425 5 C py
Vector 172 Occ=0.000000D+00 E= 1.649685D+00
MO Center= -2.1D-01, 6.4D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.986791 7 N s 132 -16.105829 6 N s
155 -12.977615 7 N s 128 9.104941 6 N s
246 5.668584 11 N s 131 -4.967347 6 N pz
135 4.705433 6 N pz 158 -4.677475 7 N pz
162 4.327916 7 N pz 156 3.437575 7 N px
Vector 173 Occ=0.000000D+00 E= 1.691676D+00
MO Center= -3.2D-01, -6.4D-01, 7.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.736794 11 N s 132 -5.605223 6 N s
159 4.919369 7 N s 192 -4.274159 9 C s
250 3.035749 11 N s 128 -2.713707 6 N s
102 -2.675162 5 C px 195 -2.654223 9 C pz
37 -2.561762 2 N s 104 2.509475 5 C pz
Vector 174 Occ=0.000000D+00 E= 1.724181D+00
MO Center= -4.2D-01, -6.4D-01, 8.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.491332 6 N s 155 -5.285662 7 N s
103 -4.036728 5 C py 192 3.145569 9 C s
246 -3.062713 11 N s 250 -2.656556 11 N s
195 2.275466 9 C pz 105 2.098030 5 C s
130 -1.720448 6 N py 159 1.722300 7 N s
Vector 175 Occ=0.000000D+00 E= 1.754950D+00
MO Center= 1.5D-01, 8.1D-01, -6.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.325090 11 N s 196 -4.336212 9 C s
155 -4.147531 7 N s 192 -4.040010 9 C s
174 3.396780 8 H s 101 -3.306457 5 C s
161 -3.200210 7 N py 128 3.154453 6 N s
41 3.027128 2 N s 195 -2.502345 9 C pz
Vector 176 Occ=0.000000D+00 E= 1.773101D+00
MO Center= 8.8D-01, 6.8D-01, -1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.057554 11 N s 101 -2.482517 5 C s
192 -2.185309 9 C s 195 -2.174653 9 C pz
250 1.685795 11 N s 223 -1.634013 10 O s
193 1.605162 9 C px 157 -1.546570 7 N py
174 1.523872 8 H s 194 1.372707 9 C py
Vector 177 Occ=0.000000D+00 E= 1.811911D+00
MO Center= -2.5D-01, -4.7D-01, 6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.098427 7 N s 103 3.565759 5 C py
132 -3.439904 6 N s 41 3.278829 2 N s
174 -3.190961 8 H s 108 -2.904383 5 C pz
196 -2.883369 9 C s 40 -2.598314 2 N pz
104 -2.219737 5 C pz 39 -2.110431 2 N py
Vector 178 Occ=0.000000D+00 E= 1.866211D+00
MO Center= 2.0D-01, 5.3D-02, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.277984 5 C s 250 -5.109767 11 N s
128 -4.274615 6 N s 105 3.682990 5 C s
248 -3.136978 11 N py 265 -3.116372 12 H s
195 2.518285 9 C pz 219 2.390350 10 O s
246 -2.214725 11 N s 174 -2.120972 8 H s
Vector 179 Occ=0.000000D+00 E= 1.905058D+00
MO Center= -1.5D-01, -1.3D+00, 9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.876052 1 O s 275 -5.925361 13 H s
41 5.578135 2 N s 101 -3.303085 5 C s
11 -2.931949 1 O px 39 2.433419 2 N py
105 -2.324034 5 C s 282 -2.130277 13 H py
246 1.998818 11 N s 265 -1.806324 12 H s
Vector 180 Occ=0.000000D+00 E= 1.937284D+00
MO Center= -2.6D-01, -6.6D-01, 8.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.383306 11 N s 128 -4.242547 6 N s
64 3.966509 3 O s 83 -3.883188 4 H s
265 -3.226429 12 H s 39 -2.529364 2 N py
12 -2.320815 1 O py 158 2.078368 7 N pz
66 -2.035291 3 O py 101 2.022201 5 C s
Vector 181 Occ=0.000000D+00 E= 1.976096D+00
MO Center= -7.5D-01, -1.2D-01, 1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.289010 4 H s 64 -4.980243 3 O s
132 3.400640 6 N s 41 3.097492 2 N s
159 -2.950781 7 N s 67 -2.831374 3 O pz
66 2.518278 3 O py 250 -2.273766 11 N s
265 -2.001263 12 H s 90 1.960773 4 H py
Vector 182 Occ=0.000000D+00 E= 2.047246D+00
MO Center= -6.2D-01, -7.5D-01, 1.5D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.535308 2 N s 64 -7.228574 3 O s
159 -5.936575 7 N s 132 5.286828 6 N s
101 -5.000012 5 C s 105 -4.080217 5 C s
196 3.930458 9 C s 10 -3.769104 1 O s
66 3.021484 3 O py 108 2.907906 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.058676D+00
MO Center= -4.5D-01, -9.7D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.278755 1 O s 37 -4.377752 2 N s
275 -3.359699 13 H s 103 -2.455827 5 C py
132 2.228603 6 N s 128 2.117472 6 N s
11 -2.003989 1 O px 159 -1.956239 7 N s
64 1.882187 3 O s 83 -1.799560 4 H s
Vector 184 Occ=0.000000D+00 E= 2.153410D+00
MO Center= -3.1D-01, -1.6D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.751172 6 N s 159 -4.527074 7 N s
128 -3.236771 6 N s 155 3.120811 7 N s
68 2.801316 3 O s 196 2.728340 9 C s
195 -2.473483 9 C pz 105 -2.376378 5 C s
10 2.351891 1 O s 64 -2.355855 3 O s
Vector 185 Occ=0.000000D+00 E= 2.177330D+00
MO Center= 9.6D-01, 5.3D-01, -1.7D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -2.143268 9 C d -1 155 1.983000 7 N s
246 -1.977714 11 N s 221 -1.930409 10 O py
196 1.655420 9 C s 205 1.413500 9 C d -2
159 -1.237103 7 N s 192 1.211125 9 C s
174 -1.164860 8 H s 233 -1.090722 10 O d -1
Vector 186 Occ=0.000000D+00 E= 2.264195D+00
MO Center= 1.4D+00, 7.5D-01, -2.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.141260 9 C s 219 -10.119293 10 O s
223 -4.755402 10 O s 195 -4.717867 9 C pz
222 -4.591405 10 O pz 159 -4.482020 7 N s
132 3.819080 6 N s 104 -3.223327 5 C pz
193 3.186072 9 C px 220 3.145557 10 O px
Vector 187 Occ=0.000000D+00 E= 2.358082D+00
MO Center= -6.1D-01, -8.1D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.514574 2 N s 68 -3.069988 3 O s
108 -1.906252 5 C pz 43 1.752050 2 N py
44 1.414171 2 N pz 196 -1.148577 9 C s
101 -1.058812 5 C s 82 -1.044426 4 H s
128 1.037254 6 N s 104 -1.015782 5 C pz
Vector 188 Occ=0.000000D+00 E= 2.391846D+00
MO Center= 3.1D-01, 2.3D-01, -5.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.417689 3 O s 159 -1.352356 7 N s
41 -1.244038 2 N s 189 1.228461 9 C px
128 -1.143008 6 N s 132 1.078521 6 N s
155 1.063268 7 N s 195 -0.895967 9 C pz
108 0.869114 5 C pz 185 -0.816553 9 C px
Vector 189 Occ=0.000000D+00 E= 2.452786D+00
MO Center= -3.9D-01, -9.9D-01, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.039137 7 N s 41 3.707441 2 N s
14 -3.389972 1 O s 132 -2.712144 6 N s
155 -2.605576 7 N s 128 2.552900 6 N s
250 -2.146192 11 N s 83 1.874583 4 H s
192 1.604896 9 C s 275 1.516260 13 H s
Vector 190 Occ=0.000000D+00 E= 2.475467D+00
MO Center= -1.1D-01, -7.3D-01, 3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.951068 2 N s 14 -3.555881 1 O s
37 2.328100 2 N s 68 -1.757735 3 O s
159 1.704849 7 N s 42 1.587542 2 N px
275 1.486432 13 H s 44 1.384140 2 N pz
192 1.387091 9 C s 250 -1.328946 11 N s
Vector 191 Occ=0.000000D+00 E= 2.594312D+00
MO Center= 3.9D-01, 6.0D-01, -9.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.683049 7 N s 132 4.463286 6 N s
265 4.463740 12 H s 248 4.218573 11 N py
105 -3.836626 5 C s 174 -3.735358 8 H s
157 3.693376 7 N py 101 -3.635664 5 C s
250 2.713021 11 N s 128 2.115398 6 N s
Vector 192 Occ=0.000000D+00 E= 2.779958D+00
MO Center= 2.3D-01, 8.1D-01, -8.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.842955 7 N s 132 -6.999518 6 N s
250 6.260290 11 N s 192 -5.326890 9 C s
157 -4.262332 7 N py 174 4.222284 8 H s
246 3.866660 11 N s 248 3.327452 11 N py
101 -2.896193 5 C s 196 -2.830211 9 C s
Vector 193 Occ=0.000000D+00 E= 2.838815D+00
MO Center= 5.5D-01, 4.7D-01, -1.1D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.199880 7 N s 132 -1.668343 6 N s
250 1.405786 11 N s 68 0.989497 3 O s
41 -0.958239 2 N s 105 -0.811573 5 C s
128 -0.712192 6 N s 157 -0.688952 7 N py
200 -0.644441 9 C d -2 108 0.586908 5 C pz
Vector 194 Occ=0.000000D+00 E= 2.865609D+00
MO Center= 3.9D-01, 4.9D-01, -9.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.495661 7 N s 132 -4.129658 6 N s
192 -3.527149 9 C s 246 3.426724 11 N s
250 -2.274317 11 N s 219 2.255129 10 O s
196 -1.916837 9 C s 155 -1.904348 7 N s
105 1.761479 5 C s 128 1.678323 6 N s
Vector 195 Occ=0.000000D+00 E= 2.895313D+00
MO Center= 4.7D-01, 3.2D-01, -8.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.814784 6 N s 105 -1.437965 5 C s
159 -1.394988 7 N s 250 1.366522 11 N s
41 -1.301299 2 N s 196 1.264191 9 C s
40 1.203040 2 N pz 103 -1.193097 5 C py
108 1.170098 5 C pz 64 -1.038187 3 O s
Vector 196 Occ=0.000000D+00 E= 2.926094D+00
MO Center= 1.4D-01, 6.1D-02, -3.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.137989 7 N s 128 2.112128 6 N s
192 -1.244436 9 C s 250 -1.124817 11 N s
246 1.100486 11 N s 68 0.949575 3 O s
118 0.832021 5 C d 2 219 0.821060 10 O s
64 0.795540 3 O s 39 -0.779339 2 N py
Vector 197 Occ=0.000000D+00 E= 2.934481D+00
MO Center= 2.2D-01, -8.2D-03, -4.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.480926 5 C s 246 -2.461868 11 N s
37 -2.262539 2 N s 250 2.251161 11 N s
105 -2.108111 5 C s 155 1.794676 7 N s
265 1.766733 12 H s 128 -1.696087 6 N s
223 -1.662657 10 O s 159 -1.606021 7 N s
Vector 198 Occ=0.000000D+00 E= 3.002927D+00
MO Center= 3.9D-01, 6.5D-01, -9.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.246685 7 N s 128 -4.361478 6 N s
103 2.480002 5 C py 190 -2.148788 9 C py
37 2.068326 2 N s 130 1.640774 6 N py
174 -1.434275 8 H s 250 1.436660 11 N s
159 -1.374561 7 N s 99 1.359555 5 C py
Vector 199 Occ=0.000000D+00 E= 3.029196D+00
MO Center= 2.0D-01, 2.0D-01, -4.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.591129 6 N s 37 -1.323060 2 N s
64 1.308940 3 O s 159 -1.306542 7 N s
10 1.281214 1 O s 40 -1.092765 2 N pz
128 0.866275 6 N s 14 0.833503 1 O s
194 0.806057 9 C py 249 -0.757470 11 N pz
Vector 200 Occ=0.000000D+00 E= 3.066466D+00
MO Center= 5.8D-01, 4.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.319878 7 N py 194 1.957664 9 C py
155 -1.888873 7 N s 206 1.557683 9 C d -1
192 1.525578 9 C s 193 -1.484925 9 C px
105 1.439721 5 C s 195 1.330830 9 C pz
174 -1.163854 8 H s 161 1.120766 7 N py
Vector 201 Occ=0.000000D+00 E= 3.084573D+00
MO Center= 2.9D-01, 5.8D-02, -5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.133631 6 N s 159 -4.749731 7 N s
128 3.425902 6 N s 250 3.390266 11 N s
248 3.068545 11 N py 192 -2.829652 9 C s
101 -2.735478 5 C s 265 2.651962 12 H s
103 -2.096135 5 C py 41 -1.847804 2 N s
Vector 202 Occ=0.000000D+00 E= 3.122452D+00
MO Center= 9.5D-02, 8.9D-02, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.141631 5 C s 192 -3.436990 9 C s
246 -3.174008 11 N s 249 -2.993283 11 N pz
104 -2.830811 5 C pz 247 2.301426 11 N px
102 1.833345 5 C px 250 -1.790072 11 N s
158 -1.369562 7 N pz 155 1.355385 7 N s
Vector 203 Occ=0.000000D+00 E= 3.185413D+00
MO Center= -4.0D-02, 1.5D+00, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.278794 5 C s 41 -0.910316 2 N s
152 -0.837871 7 N px 14 0.731825 1 O s
148 0.682087 7 N px 154 -0.622406 7 N pz
159 -0.572076 7 N s 150 0.496551 7 N pz
192 -0.496756 9 C s 131 0.487058 6 N pz
Vector 204 Occ=0.000000D+00 E= 3.202687D+00
MO Center= -6.9D-03, 3.1D-02, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.659356 7 N s 132 -4.222611 6 N s
246 -3.910588 11 N s 250 -3.856754 11 N s
248 -3.630127 11 N py 105 3.141681 5 C s
101 2.532633 5 C s 196 -2.530894 9 C s
108 -2.501608 5 C pz 41 1.989742 2 N s
Vector 205 Occ=0.000000D+00 E= 3.231556D+00
MO Center= -5.6D-02, 9.4D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.077187 2 N s 41 -2.928420 2 N s
155 2.598448 7 N s 128 -2.315983 6 N s
248 2.045894 11 N py 250 1.966192 11 N s
161 1.955894 7 N py 115 1.752070 5 C d -1
246 -1.645473 11 N s 249 -1.610424 11 N pz
Vector 206 Occ=0.000000D+00 E= 3.280725D+00
MO Center= 3.6D-01, 2.0D-01, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.834032 11 N s 219 -3.997372 10 O s
195 -2.913777 9 C pz 155 2.786795 7 N s
37 -2.541026 2 N s 191 -2.434078 9 C pz
248 2.245353 11 N py 193 1.836802 9 C px
189 1.499328 9 C px 100 1.478419 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.325226D+00
MO Center= 6.4D-01, -6.2D-01, -7.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.819586 2 N s 246 -1.158300 11 N s
250 -1.038108 11 N s 68 -0.780052 3 O s
243 -0.757593 11 N px 248 -0.696901 11 N py
195 0.673748 9 C pz 101 0.646433 5 C s
268 -0.639239 12 H px 239 0.622817 11 N px
Vector 208 Occ=0.000000D+00 E= 3.407877D+00
MO Center= -6.4D-01, -1.3D+00, 1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.445277 5 C s 105 2.217612 5 C s
196 -2.192198 9 C s 37 -2.041784 2 N s
41 1.883793 2 N s 14 -1.696990 1 O s
132 -1.469929 6 N s 103 -1.276183 5 C py
108 -1.179503 5 C pz 40 1.140615 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.421513D+00
MO Center= -6.4D-01, -1.5D+00, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.528283 2 N s 250 -1.151680 11 N s
14 -0.982379 1 O s 159 -0.893449 7 N s
42 0.806894 2 N px 192 0.710274 9 C s
16 -0.667029 1 O py 278 0.654008 13 H px
280 -0.612799 13 H pz 253 -0.602266 11 N pz
Vector 210 Occ=0.000000D+00 E= 3.426500D+00
MO Center= -3.5D-01, 1.1D+00, 7.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.082567 7 N s 132 -1.830550 6 N s
135 0.877963 6 N pz 125 0.780319 6 N px
43 0.676739 2 N py 41 0.652380 2 N s
127 0.627678 6 N pz 121 -0.591876 6 N px
177 -0.572423 8 H px 108 -0.551781 5 C pz
Vector 211 Occ=0.000000D+00 E= 3.466801D+00
MO Center= -6.6D-01, -7.8D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.813799 2 N s 68 -1.571075 3 O s
43 1.248169 2 N py 34 -0.933349 2 N px
134 0.848040 6 N py 101 -0.749943 5 C s
106 0.724708 5 C px 108 -0.696594 5 C pz
40 0.686552 2 N pz 30 0.674211 2 N px
Vector 212 Occ=0.000000D+00 E= 3.496876D+00
MO Center= 3.2D-01, 6.1D-01, -8.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.993715 6 N s 192 2.292486 9 C s
161 2.041916 7 N py 175 -2.019886 8 H s
41 -1.784335 2 N s 159 -1.662644 7 N s
266 1.668298 12 H s 252 1.586174 11 N py
157 1.557116 7 N py 208 1.193844 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.559110D+00
MO Center= -1.5D-01, -2.1D-01, 2.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.337008 5 C pz 159 1.167845 7 N s
105 1.100772 5 C s 249 0.972480 11 N pz
247 -0.957333 11 N px 266 0.950452 12 H s
132 -0.935377 6 N s 175 -0.902315 8 H s
41 -0.867259 2 N s 192 -0.867216 9 C s
Vector 214 Occ=0.000000D+00 E= 3.578434D+00
MO Center= -1.2D-02, 2.5D-01, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.927299 7 N s 132 -1.712349 6 N s
192 -1.238832 9 C s 250 1.209742 11 N s
41 -1.136471 2 N s 102 -1.061892 5 C px
246 0.993996 11 N s 249 0.990281 11 N pz
196 -0.971370 9 C s 248 0.952734 11 N py
Vector 215 Occ=0.000000D+00 E= 3.588130D+00
MO Center= -4.8D-01, -7.3D-01, 1.2D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.539058 7 N s 41 2.352529 2 N s
37 -2.204821 2 N s 132 -2.170302 6 N s
249 1.428035 11 N pz 196 -1.143667 9 C s
104 1.131358 5 C pz 219 1.103777 10 O s
155 -1.078349 7 N s 115 -1.017073 5 C d -1
Vector 216 Occ=0.000000D+00 E= 3.618030D+00
MO Center= 3.6D-01, -4.5D-01, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.465159 7 N s 132 2.425304 6 N s
37 2.066492 2 N s 105 -1.605860 5 C s
247 1.546647 11 N px 196 1.453293 9 C s
246 -1.459161 11 N s 104 -1.170551 5 C pz
14 -1.135039 1 O s 155 0.879679 7 N s
Vector 217 Occ=0.000000D+00 E= 3.643728D+00
MO Center= -2.3D-01, -3.3D-01, 4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.705463 2 N s 246 -2.585619 11 N s
196 1.997121 9 C s 192 1.948677 9 C s
105 -1.936577 5 C s 132 1.689238 6 N s
104 -1.465516 5 C pz 102 1.284288 5 C px
64 -1.094062 3 O s 155 1.072724 7 N s
Vector 218 Occ=0.000000D+00 E= 3.687182D+00
MO Center= 1.6D-01, 1.1D-01, -3.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.723150 5 C s 37 -2.871517 2 N s
155 -2.850187 7 N s 192 2.217337 9 C s
41 -2.098393 2 N s 266 -2.036975 12 H s
128 1.752199 6 N s 158 -1.576847 7 N pz
105 1.504388 5 C s 159 1.496684 7 N s
Vector 219 Occ=0.000000D+00 E= 3.743874D+00
MO Center= -6.8D-01, -7.8D-01, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.077773 7 N s 84 -2.127578 4 H s
68 1.499162 3 O s 101 1.462484 5 C s
132 -1.408092 6 N s 135 1.357608 6 N pz
108 -1.333714 5 C pz 196 -1.323352 9 C s
250 -1.305165 11 N s 276 1.301909 13 H s
Vector 220 Occ=0.000000D+00 E= 3.777442D+00
MO Center= -1.8D-01, 5.0D-01, 7.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.444580 7 N s 192 -3.315980 9 C s
246 3.236414 11 N s 101 -2.042068 5 C s
157 -2.006651 7 N py 195 -1.804147 9 C pz
132 1.618447 6 N s 14 1.544999 1 O s
193 1.487044 9 C px 128 -1.374392 6 N s
Vector 221 Occ=0.000000D+00 E= 3.801059D+00
MO Center= -6.6D-01, -1.3D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.636351 7 N s 276 -2.261695 13 H s
192 2.235571 9 C s 84 -2.160830 4 H s
132 -2.147385 6 N s 14 2.030759 1 O s
101 1.737529 5 C s 246 -1.637535 11 N s
68 1.546856 3 O s 135 1.328027 6 N pz
Vector 222 Occ=0.000000D+00 E= 3.827860D+00
MO Center= 6.4D-01, -4.0D-01, -8.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.168660 9 C s 159 -5.441806 7 N s
132 4.957132 6 N s 196 3.300219 9 C s
105 -2.517495 5 C s 248 -2.461777 11 N py
128 -1.789692 6 N s 157 1.741113 7 N py
246 -1.711752 11 N s 161 1.677247 7 N py
Vector 223 Occ=0.000000D+00 E= 3.860471D+00
MO Center= 3.3D-02, 2.3D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.333413 5 C s 250 -2.965378 11 N s
192 2.839984 9 C s 246 -2.655662 11 N s
105 2.254694 5 C s 249 -1.983074 11 N pz
247 1.742679 11 N px 68 -1.677580 3 O s
103 -1.623185 5 C py 155 -1.543539 7 N s
Vector 224 Occ=0.000000D+00 E= 3.918948D+00
MO Center= -4.4D-01, 1.1D-01, 5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.186987 6 N s 128 2.734515 6 N s
246 -2.734437 11 N s 155 -2.422821 7 N s
159 -1.884978 7 N s 10 -1.778118 1 O s
250 -1.687901 11 N s 158 -1.666806 7 N pz
37 1.642668 2 N s 196 1.642615 9 C s
Vector 225 Occ=0.000000D+00 E= 4.102386D+00
MO Center= -3.6D-01, 8.1D-02, 3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.887588 6 N s 101 -3.520160 5 C s
41 2.251482 2 N s 155 -1.734144 7 N s
105 -1.465031 5 C s 158 -1.219068 7 N pz
126 -1.098511 6 N py 36 -1.077635 2 N pz
10 1.058107 1 O s 246 -1.054818 11 N s
Vector 226 Occ=0.000000D+00 E= 4.241848D+00
MO Center= -3.1D-01, 5.6D-01, 7.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.333328 6 N s 159 5.914238 7 N s
155 -4.931644 7 N s 132 -4.183070 6 N s
158 -2.498675 7 N pz 131 -1.926202 6 N pz
250 -1.712838 11 N s 101 -1.667671 5 C s
157 1.646528 7 N py 194 -1.472658 9 C py
Vector 227 Occ=0.000000D+00 E= 4.276303D+00
MO Center= -1.9D-01, 1.4D+00, -4.7D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.080119 7 N s 132 -0.861817 6 N s
128 -0.789094 6 N s 165 0.698483 7 N d 0
158 0.641723 7 N pz 138 -0.609077 6 N d 0
135 0.493729 6 N pz 170 -0.443082 7 N d 0
155 0.408831 7 N s 37 0.389517 2 N s
Vector 228 Occ=0.000000D+00 E= 4.316930D+00
MO Center= 2.7D-01, 8.9D-01, -8.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.695645 6 N s 159 -4.271785 7 N s
192 -3.056754 9 C s 128 -2.381234 6 N s
219 2.276974 10 O s 105 -1.989117 5 C s
246 1.983498 11 N s 155 1.911994 7 N s
196 1.908624 9 C s 135 -1.228174 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.369567D+00
MO Center= -2.3D-01, 1.9D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.367310 5 C s 37 3.346594 2 N s
103 1.586255 5 C py 40 -1.237763 2 N pz
99 1.140912 5 C py 196 -1.109286 9 C s
155 -1.092012 7 N s 100 -1.069918 5 C pz
14 0.904844 1 O s 105 0.812564 5 C s
Vector 230 Occ=0.000000D+00 E= 4.420714D+00
MO Center= -2.7D-01, 1.2D+00, -2.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.607612 2 N s 101 -1.307304 5 C s
41 1.272978 2 N s 104 -0.885272 5 C pz
192 0.882996 9 C s 40 -0.667200 2 N pz
103 0.629052 5 C py 68 -0.611756 3 O s
250 -0.559385 11 N s 100 -0.530401 5 C pz
Vector 231 Occ=0.000000D+00 E= 4.478214D+00
MO Center= 2.6D-01, -1.5D-01, -4.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.916833 2 N s 132 -0.793743 6 N s
159 0.776661 7 N s 256 -0.750802 11 N d 0
37 0.607140 2 N s 64 -0.578966 3 O s
261 0.572244 11 N d 0 14 -0.561375 1 O s
40 0.559638 2 N pz 249 0.420020 11 N pz
Vector 232 Occ=0.000000D+00 E= 4.526136D+00
MO Center= -2.3D-01, 3.9D-01, 9.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.954761 5 C s 128 -4.301568 6 N s
246 -2.230926 11 N s 155 1.460939 7 N s
103 1.287332 5 C py 192 1.250598 9 C s
105 1.205143 5 C s 104 -1.030433 5 C pz
159 -1.012953 7 N s 129 -0.988342 6 N px
Vector 233 Occ=0.000000D+00 E= 4.541544D+00
MO Center= -1.8D-01, 5.9D-01, -9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.924147 2 N py 64 -0.780384 3 O s
128 -0.761439 6 N s 10 0.740889 1 O s
105 -0.569821 5 C s 155 0.553832 7 N s
101 -0.530328 5 C s 250 0.532049 11 N s
14 -0.526183 1 O s 163 0.492036 7 N d -2
Vector 234 Occ=0.000000D+00 E= 4.557027D+00
MO Center= -4.3D-01, -2.1D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.851734 6 N s 101 -2.343755 5 C s
103 -1.205747 5 C py 132 1.134152 6 N s
155 -0.933807 7 N s 159 -0.860222 7 N s
130 -0.840479 6 N py 61 -0.769528 3 O px
252 0.710012 11 N py 65 0.673112 3 O px
Vector 235 Occ=0.000000D+00 E= 4.585926D+00
MO Center= 1.9D-01, 4.9D-01, -5.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.019216 7 N s 128 -1.748530 6 N s
132 1.730935 6 N s 159 -1.427773 7 N s
158 0.880235 7 N pz 43 0.862876 2 N py
64 0.798597 3 O s 14 0.789936 1 O s
134 0.773201 6 N py 131 0.728310 6 N pz
Vector 236 Occ=0.000000D+00 E= 4.598997D+00
MO Center= 3.2D-01, 3.1D-01, -7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.903304 5 C s 155 3.831122 7 N s
128 -3.603136 6 N s 132 2.880802 6 N s
246 -2.848702 11 N s 159 -2.774634 7 N s
131 1.720386 6 N pz 250 -1.649750 11 N s
37 -1.562232 2 N s 134 1.546883 6 N py
Vector 237 Occ=0.000000D+00 E= 4.605088D+00
MO Center= -3.0D-02, 4.3D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.078486 6 N s 41 2.946868 2 N s
159 -2.880320 7 N s 101 -1.400905 5 C s
135 -1.148964 6 N pz 68 -1.140227 3 O s
155 1.091018 7 N s 14 -0.844761 1 O s
131 0.842576 6 N pz 160 0.825083 7 N px
Vector 238 Occ=0.000000D+00 E= 4.625683D+00
MO Center= -4.7D-01, -6.3D-01, 1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.451654 6 N s 101 4.415077 5 C s
159 4.060447 7 N s 105 2.254278 5 C s
37 -2.083623 2 N s 196 -1.651798 9 C s
104 1.106207 5 C pz 108 -1.110339 5 C pz
39 -1.063027 2 N py 135 1.057644 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.657277D+00
MO Center= 2.7D-01, 2.4D-01, -6.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.677890 2 N s 101 -2.839271 5 C s
105 -1.274841 5 C s 132 1.279742 6 N s
159 -1.170278 7 N s 39 1.132944 2 N py
68 -1.100725 3 O s 10 1.057034 1 O s
14 -1.035062 1 O s 40 -1.004097 2 N pz
Vector 240 Occ=0.000000D+00 E= 4.684843D+00
MO Center= -3.8D-01, 8.5D-01, 2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.159692 6 N s 159 -3.138341 7 N s
41 -2.510650 2 N s 155 -2.373160 7 N s
37 -1.899924 2 N s 192 1.841110 9 C s
103 -1.577204 5 C py 104 1.573996 5 C pz
128 1.515653 6 N s 130 -1.440642 6 N py
Vector 241 Occ=0.000000D+00 E= 4.707576D+00
MO Center= 5.3D-01, 3.2D-02, -8.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.764566 6 N s 41 1.675660 2 N s
159 -1.362060 7 N s 128 0.947615 6 N s
155 -0.879805 7 N s 101 -0.839212 5 C s
216 0.754522 10 O px 192 0.725666 9 C s
246 -0.696694 11 N s 68 -0.684352 3 O s
Vector 242 Occ=0.000000D+00 E= 4.751335D+00
MO Center= -3.4D-01, 6.5D-02, 3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.511623 7 N s 104 -1.412045 5 C pz
37 1.380688 2 N s 128 -1.112759 6 N s
103 1.029657 5 C py 40 -0.965315 2 N pz
192 -0.921975 9 C s 38 0.869603 2 N px
99 0.850635 5 C py 14 0.803940 1 O s
Vector 243 Occ=0.000000D+00 E= 4.779795D+00
MO Center= -4.3D-01, -3.2D-01, 6.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.586080 5 C s 37 -1.326529 2 N s
155 -1.264467 7 N s 104 1.204313 5 C pz
52 -1.188970 2 N d 0 196 -0.929107 9 C s
102 -0.914366 5 C px 101 0.895682 5 C s
47 0.824281 2 N d 0 159 -0.820952 7 N s
Vector 244 Occ=0.000000D+00 E= 4.815103D+00
MO Center= -2.0D-02, -1.8D-01, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.493298 6 N s 155 2.193479 7 N s
159 -2.184858 7 N s 128 -2.163758 6 N s
37 -1.784829 2 N s 104 1.767780 5 C pz
39 -1.316347 2 N py 102 -1.189591 5 C px
135 -0.991591 6 N pz 131 0.982215 6 N pz
Vector 245 Occ=0.000000D+00 E= 4.815965D+00
MO Center= -2.4D-01, 4.4D-02, 2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.033787 6 N s 155 2.528420 7 N s
159 -2.463589 7 N s 196 1.720761 9 C s
105 -1.661481 5 C s 64 -1.651220 3 O s
128 -1.629455 6 N s 108 1.527073 5 C pz
39 1.219902 2 N py 192 -1.114837 9 C s
Vector 246 Occ=0.000000D+00 E= 4.848009D+00
MO Center= 4.3D-01, -3.2D-01, -5.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.179802 2 N s 101 -2.634865 5 C s
128 1.835140 6 N s 246 1.487538 11 N s
196 -1.276522 9 C s 68 -1.068789 3 O s
14 -1.058455 1 O s 37 1.022396 2 N s
223 1.027251 10 O s 248 -1.006034 11 N py
Vector 247 Occ=0.000000D+00 E= 4.881447D+00
MO Center= 4.0D-02, 2.7D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.011258 2 N s 101 -1.616474 5 C s
37 1.488032 2 N s 14 -1.408143 1 O s
103 1.011105 5 C py 107 1.003446 5 C py
252 -1.002516 11 N py 266 -1.004595 12 H s
248 -0.810722 11 N py 190 0.790039 9 C py
Vector 248 Occ=0.000000D+00 E= 4.966371D+00
MO Center= -3.3D-01, 3.3D-03, 3.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.821881 6 N s 159 -4.474897 7 N s
128 -2.427802 6 N s 131 1.783251 6 N pz
155 1.769319 7 N s 135 -1.480462 6 N pz
158 1.417068 7 N pz 196 1.179478 9 C s
129 -1.166330 6 N px 194 1.114170 9 C py
Vector 249 Occ=0.000000D+00 E= 4.990529D+00
MO Center= 1.8D-03, -5.5D-02, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.492598 7 N s 132 -2.160947 6 N s
246 -2.116377 11 N s 101 1.794110 5 C s
194 -1.570337 9 C py 130 1.249193 6 N py
158 -1.221897 7 N pz 260 1.207824 11 N d -1
118 -1.108760 5 C d 2 249 1.081589 11 N pz
Vector 250 Occ=0.000000D+00 E= 5.071699D+00
MO Center= 2.6D-02, 1.9D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.003964 7 N s 265 -1.930607 12 H s
105 1.723356 5 C s 196 -1.717819 9 C s
37 1.691258 2 N s 159 -1.630325 7 N s
104 -1.440253 5 C pz 108 -1.248956 5 C pz
128 -1.225738 6 N s 161 1.217229 7 N py
Vector 251 Occ=0.000000D+00 E= 5.138622D+00
MO Center= 4.9D-01, 6.2D-01, -1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.093256 7 N s 132 -2.339230 6 N s
194 -1.984762 9 C py 174 1.943793 8 H s
250 -1.804673 11 N s 157 -1.778134 7 N py
101 1.427355 5 C s 206 -1.413726 9 C d -1
248 -1.296678 11 N py 37 -1.259573 2 N s
Vector 252 Occ=0.000000D+00 E= 5.216527D+00
MO Center= -1.9D-01, -1.1D+00, 7.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.393089 1 O s 14 -1.795824 1 O s
37 1.776076 2 N s 41 1.691838 2 N s
155 1.539385 7 N s 104 -1.524884 5 C pz
115 1.407403 5 C d -1 7 -1.304869 1 O px
265 -1.298102 12 H s 275 -1.118679 13 H s
Vector 253 Occ=0.000000D+00 E= 5.270466D+00
MO Center= -8.8D-01, -3.3D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.591400 7 N s 132 -3.828992 6 N s
64 2.536279 3 O s 135 1.804080 6 N pz
68 -1.734817 3 O s 62 -1.577597 3 O py
36 -1.190531 2 N pz 134 -1.104798 6 N py
58 1.036160 3 O py 162 0.931312 7 N pz
Vector 254 Occ=0.000000D+00 E= 5.378948D+00
MO Center= 2.5D-01, 6.0D-01, -7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.283208 7 N s 192 -2.430829 9 C s
128 -2.363982 6 N s 132 -2.119574 6 N s
159 1.931068 7 N s 174 -1.841981 8 H s
103 1.594014 5 C py 250 1.561006 11 N s
172 -1.467180 7 N d 2 130 1.331331 6 N py
Vector 255 Occ=0.000000D+00 E= 5.490667D+00
MO Center= 4.9D-01, -1.9D-01, -7.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.767802 11 N s 159 3.723114 7 N s
132 -2.889888 6 N s 265 -2.725169 12 H s
155 -2.492958 7 N s 174 2.180165 8 H s
161 -1.659762 7 N py 41 1.586934 2 N s
192 -1.480267 9 C s 266 -1.418727 12 H s
Vector 256 Occ=0.000000D+00 E= 5.543775D+00
MO Center= -5.7D-01, -6.4D-01, 1.4D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.510680 7 N s 37 1.428913 2 N s
132 1.412064 6 N s 100 -1.286399 5 C pz
63 -1.247391 3 O pz 104 -1.221065 5 C pz
41 1.168277 2 N s 36 -1.068796 2 N pz
8 1.012832 1 O py 128 -1.013169 6 N s
Vector 257 Occ=0.000000D+00 E= 5.723687D+00
MO Center= 2.5D-01, 1.0D+00, -9.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.177614 10 O s 132 -2.817392 6 N s
159 2.658622 7 N s 196 -2.221604 9 C s
192 -2.145036 9 C s 41 1.851107 2 N s
105 1.839294 5 C s 191 1.361735 9 C pz
195 1.332114 9 C pz 108 -1.076764 5 C pz
Vector 258 Occ=0.000000D+00 E= 5.794889D+00
MO Center= -5.6D-01, -1.1D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.543769 7 N s 8 1.392931 1 O py
63 1.135174 3 O pz 35 1.090955 2 N py
246 1.064491 11 N s 132 -0.923162 6 N s
4 -0.853728 1 O py 105 -0.787315 5 C s
40 0.767877 2 N pz 275 0.732583 13 H s
Vector 259 Occ=0.000000D+00 E= 5.820401D+00
MO Center= 8.5D-01, 8.1D-01, -1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.482219 10 O s 192 -4.123228 9 C s
159 3.609077 7 N s 132 -3.109113 6 N s
191 2.504685 9 C pz 196 -2.137458 9 C s
105 2.057503 5 C s 37 -1.923311 2 N s
195 1.820007 9 C pz 218 1.747395 10 O pz
Vector 260 Occ=0.000000D+00 E= 6.396937D+00
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.796192 10 O d -2 228 0.625964 10 O d -1
231 -0.475463 10 O d 2 232 -0.428253 10 O d -2
233 -0.335785 10 O d -1 159 -0.307826 7 N s
132 0.278498 6 N s 236 0.255917 10 O d 2
205 0.203086 9 C d -2 230 0.188383 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.438310D+00
MO Center= -1.1D-02, -1.4D+00, 9.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.943246 11 N s 195 -0.690940 9 C pz
192 -0.655542 9 C s 20 -0.635084 1 O d 0
21 0.630955 1 O d 1 108 0.626189 5 C pz
250 0.628533 11 N s 196 0.620944 9 C s
105 -0.575868 5 C s 128 -0.568535 6 N s
Vector 262 Occ=0.000000D+00 E= 6.456797D+00
MO Center= 1.2D+00, 4.1D-01, -2.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.385803 7 N s 196 -1.392298 9 C s
219 1.376763 10 O s 105 1.339109 5 C s
195 1.285881 9 C pz 159 1.095377 7 N s
193 -0.856470 9 C px 231 -0.771131 10 O d 2
246 -0.735360 11 N s 132 -0.702064 6 N s
Vector 263 Occ=0.000000D+00 E= 6.488248D+00
MO Center= -9.3D-01, -3.0D-01, 2.2D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.603539 5 C s 41 -1.070379 2 N s
37 -0.901549 2 N s 72 0.768298 3 O d -2
75 0.724166 3 O d 1 246 -0.675255 11 N s
77 -0.476361 3 O d -2 80 -0.441078 3 O d 1
68 0.416351 3 O s 10 0.394374 1 O s
Vector 264 Occ=0.000000D+00 E= 6.507256D+00
MO Center= -9.3D-01, -2.9D-01, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.995866 2 N s 103 1.197896 5 C py
132 -1.162303 6 N s 128 -0.750051 6 N s
75 0.708317 3 O d 1 159 0.661687 7 N s
72 -0.653972 3 O d -2 196 -0.648562 9 C s
38 0.640774 2 N px 108 -0.637031 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.578097D+00
MO Center= -2.1D-01, -1.8D+00, 1.5D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.836040 1 O s 19 0.833288 1 O d -1
14 0.775466 1 O s 64 -0.631101 3 O s
24 -0.607030 1 O d -1 39 0.603915 2 N py
275 -0.590641 13 H s 21 0.555935 1 O d 1
246 0.548770 11 N s 11 -0.514068 1 O px
Vector 266 Occ=0.000000D+00 E= 6.600539D+00
MO Center= -2.0D-01, -1.8D+00, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.313518 11 N s 10 -1.091172 1 O s
250 1.093838 11 N s 101 -0.881233 5 C s
11 0.816811 1 O px 104 0.815143 5 C pz
39 -0.750582 2 N py 14 -0.691930 1 O s
102 -0.684519 5 C px 275 0.607418 13 H s
Vector 267 Occ=0.000000D+00 E= 6.663861D+00
MO Center= 1.5D+00, 8.0D-01, -2.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.952353 10 O d 0 234 -0.739132 10 O d 0
207 -0.560548 9 C d 0 132 -0.555940 6 N s
159 0.530571 7 N s 220 -0.492249 10 O px
231 -0.485456 10 O d 2 236 0.375233 10 O d 2
230 -0.362641 10 O d 1 222 -0.354847 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.712757D+00
MO Center= -6.1D-01, -9.2D-01, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.007105 6 N s 10 0.814923 1 O s
64 -0.745914 3 O s 40 0.683545 2 N pz
66 0.685613 3 O py 76 -0.597590 3 O d 2
22 0.591376 1 O d 2 159 0.556735 7 N s
74 -0.524419 3 O d 0 103 -0.516623 5 C py
Vector 269 Occ=0.000000D+00 E= 6.760060D+00
MO Center= -9.7D-01, -2.4D-01, 2.2D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.968976 2 N s 64 -2.663486 3 O s
196 1.541694 9 C s 68 -1.508546 3 O s
66 1.294783 3 O py 83 1.291446 4 H s
105 -1.218957 5 C s 159 -1.156620 7 N s
132 1.098567 6 N s 41 1.085019 2 N s
Vector 270 Occ=0.000000D+00 E= 6.816089D+00
MO Center= -3.3D-01, -1.3D+00, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.578261 2 N s 10 -2.649218 1 O s
41 2.290916 2 N s 14 -1.948206 1 O s
64 -1.283095 3 O s 132 -1.187545 6 N s
101 -1.168021 5 C s 105 -1.080919 5 C s
38 1.029646 2 N px 11 1.023276 1 O px
Vector 271 Occ=0.000000D+00 E= 6.840340D+00
MO Center= 1.4D+00, 7.5D-01, -2.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.551395 9 C s 219 -2.515187 10 O s
159 -2.343348 7 N s 132 2.327776 6 N s
223 -1.696428 10 O s 41 1.540204 2 N s
196 1.434074 9 C s 222 -1.401024 10 O pz
37 1.332710 2 N s 220 0.967460 10 O px
Vector 272 Occ=0.000000D+00 E= 6.889602D+00
MO Center= 1.5D+00, 8.0D-01, -2.5D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.282172 9 C d -1 221 1.090593 10 O py
228 -0.921503 10 O d -1 233 0.907607 10 O d -1
248 0.797012 11 N py 246 0.790994 11 N s
205 -0.775899 9 C d -2 227 0.597084 10 O d -2
157 0.588995 7 N py 232 -0.587800 10 O d -2
Vector 273 Occ=0.000000D+00 E= 7.012250D+00
MO Center= -1.3D-01, -1.9D+00, 1.4D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.663333 2 N s 41 2.552570 2 N s
12 -1.956456 1 O py 14 -1.941751 1 O s
275 -1.777617 13 H s 23 1.097230 1 O d -2
18 -1.048157 1 O d -2 101 -0.923184 5 C s
105 -0.884241 5 C s 10 0.772711 1 O s
Vector 274 Occ=0.000000D+00 E= 7.032169D+00
MO Center= -9.7D-01, -2.7D-01, 2.3D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.911026 4 H s 67 -1.663840 3 O pz
37 -1.268279 2 N s 78 1.131729 3 O d -1
73 -1.087436 3 O d -1 68 1.046656 3 O s
64 -1.003736 3 O s 41 -0.766011 2 N s
90 0.735309 4 H py 91 -0.649853 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.353490D+01
MO Center= 2.8D-02, 4.0D-02, -1.8D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.014820 5 C s 92 -1.820298 5 C s
101 -1.629529 5 C s 246 1.385035 11 N s
192 -1.311227 9 C s 184 1.023545 9 C s
219 0.967923 10 O s 183 -0.924273 9 C s
97 -0.872761 5 C s 37 0.761078 2 N s
Vector 276 Occ=0.000000D+00 E= 2.372337D+01
MO Center= 6.5D-01, 4.9D-01, -1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.035566 9 C s 183 -1.824333 9 C s
219 1.735500 10 O s 192 -1.193592 9 C s
196 1.172942 9 C s 105 -1.106555 5 C s
188 -1.069273 9 C s 93 -1.033652 5 C s
92 0.926401 5 C s 195 0.893021 9 C pz
Vector 277 Occ=0.000000D+00 E= 3.497766D+01
MO Center= -2.9D-01, 7.2D-01, -5.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.529241 5 C s 147 -1.441927 7 N s
146 1.356444 7 N s 29 -1.217007 2 N s
120 -1.164717 6 N s 28 1.143606 2 N s
119 1.096499 6 N s 128 -0.939406 6 N s
250 -0.904378 11 N s 192 0.836667 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516076D+01
MO Center= -5.1D-01, -5.5D-02, 5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.862322 2 N s 28 1.740280 2 N s
147 1.084041 7 N s 146 -1.014153 7 N s
120 0.744977 6 N s 119 -0.697405 6 N s
37 -0.644342 2 N s 104 0.645011 5 C pz
192 -0.623774 9 C s 250 0.581613 11 N s
Vector 279 Occ=0.000000D+00 E= 3.522533D+01
MO Center= 3.9D-01, -1.9D-01, -6.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -2.032512 11 N s 237 1.902239 11 N s
246 -0.960210 11 N s 147 0.744082 7 N s
146 -0.695023 7 N s 192 0.664429 9 C s
159 -0.638804 7 N s 104 -0.610381 5 C pz
248 -0.603609 11 N py 242 0.570838 11 N s
Vector 280 Occ=0.000000D+00 E= 3.530939D+01
MO Center= -2.2D-01, 1.1D+00, -3.1D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.756520 6 N s 119 1.638041 6 N s
147 1.210304 7 N s 146 -1.127838 7 N s
128 -1.017432 6 N s 238 0.867304 11 N s
237 -0.809626 11 N s 155 0.711391 7 N s
246 0.703557 11 N s 103 0.671021 5 C py
Vector 281 Occ=0.000000D+00 E= 4.951811D+01
MO Center= -3.4D-01, -1.5D+00, 1.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.021796 1 O s 1 1.935162 1 O s
56 1.193994 3 O s 55 -1.143165 3 O s
14 1.089137 1 O s 10 -0.685811 1 O s
43 0.538909 2 N py 68 -0.540237 3 O s
41 -0.495946 2 N s 64 0.346934 3 O s
Vector 282 Occ=0.000000D+00 E= 4.954565D+01
MO Center= -7.9D-01, -6.2D-01, 2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.020132 3 O s 55 1.932937 3 O s
41 -1.452778 2 N s 2 -1.194252 1 O s
1 1.142366 1 O s 68 1.039784 3 O s
64 -0.897242 3 O s 159 -0.820483 7 N s
132 0.775883 6 N s 37 0.705775 2 N s
Vector 283 Occ=0.000000D+00 E= 4.965828D+01
MO Center= 1.5D+00, 8.1D-01, -2.5D+00, r^2= 1.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.351123 10 O s 210 2.245717 10 O s
195 -0.691741 9 C pz 219 -0.685355 10 O s
128 -0.545603 6 N s 193 0.451478 9 C px
155 0.440799 7 N s 223 -0.442311 10 O s
215 0.427503 10 O s 105 -0.314328 5 C s
center of mass
--------------
x = 0.06056078 y = 0.06846444 z = -0.04550864
moments of inertia (a.u.)
------------------
1698.469909853232 -105.420524913452 512.889221392589
-105.420524913452 1377.913814761139 465.127284350989
512.889221392589 465.127284350989 903.167360657107
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.481785 -1.891082 -1.891082 3.300380
1 0 1 0 -0.580028 -1.437439 -1.437439 2.294850
1 0 0 1 0.258648 0.692643 0.692643 -1.126639
2 2 0 0 -30.603612 -90.538106 -90.538106 150.472600
2 1 1 0 3.391697 -25.898105 -25.898105 55.187906
2 1 0 1 -6.207722 129.502539 129.502539 -265.212800
2 0 2 0 -9.410197 -173.260623 -173.260623 337.111049
2 0 1 1 -11.141603 117.278642 117.278642 -245.698887
2 0 0 2 -17.691465 -291.599644 -291.599644 565.507822
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.189751 -3.785813 2.602347 0.004802 0.018066 0.004525
2 N -1.401047 -1.579215 2.196930 -0.031409 -0.020191 -0.024737
3 O -1.950650 -0.262253 4.373527 0.008801 0.015000 0.011162
4 H -1.995061 -1.598829 5.655553 0.006154 -0.003762 -0.006569
5 C -0.356778 -0.216366 0.377345 0.018225 0.001671 0.006048
6 N -1.025939 2.355589 0.134819 0.022258 0.011424 -0.041261
7 N 0.115075 3.139078 -1.678979 -0.010766 -0.033637 0.029650
8 H -0.052800 5.029897 -2.170850 -0.002020 0.002777 0.004044
9 C 1.615241 1.221623 -3.060284 -0.002029 0.018522 -0.008241
10 O 2.834270 1.539026 -4.846190 -0.008381 -0.000798 0.013282
11 N 1.113610 -0.944280 -1.486733 -0.008010 -0.004704 0.016172
12 H 1.897720 -2.683956 -1.795840 -0.000300 -0.003741 -0.000637
13 H -1.263106 -5.209684 2.082398 0.002674 -0.000626 -0.003438
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.22 |
----------------------------------------
| WALL | 0.03 | 28.26 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -522.53535400 -1.9D-02 0.04163 0.00834 0.11020 0.31007 691.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34921 -0.01137
2 Stretch 1 13 0.98288 -0.00010
3 Stretch 2 3 1.37729 0.00637
4 Stretch 2 5 1.32387 -0.01474
5 Stretch 3 4 0.98034 -0.00198
6 Stretch 5 6 1.41217 -0.00516
7 Stretch 5 11 1.31410 -0.02164
8 Stretch 6 7 1.20736 -0.04163
9 Stretch 7 8 1.03769 0.00184
10 Stretch 7 9 1.48124 -0.01292
11 Stretch 9 10 1.15650 -0.01565
12 Stretch 9 11 1.44135 -0.00115
13 Stretch 11 12 1.02295 0.00335
14 Bend 1 2 3 113.90767 -0.00004
15 Bend 1 2 5 112.88029 -0.00671
16 Bend 2 1 13 110.14528 0.00136
17 Bend 2 3 4 102.63445 -0.00830
18 Bend 2 5 6 119.10801 0.00136
19 Bend 2 5 11 129.30460 -0.00052
20 Bend 3 2 5 114.88186 -0.00298
21 Bend 5 6 7 106.12925 0.00912
22 Bend 5 11 9 108.03633 -0.01126
23 Bend 5 11 12 128.60915 0.00513
24 Bend 6 5 11 111.26990 -0.00084
25 Bend 6 7 8 119.19009 -0.00584
26 Bend 6 7 9 115.15632 0.00670
27 Bend 7 9 10 127.06432 0.00114
28 Bend 7 9 11 99.26078 -0.00377
29 Bend 8 7 9 125.63510 -0.00087
30 Bend 9 11 12 123.26731 0.00613
31 Bend 10 9 11 133.65470 0.00263
32 Torsion 1 2 3 4 -24.50743 -0.00448
33 Torsion 1 2 5 6 -165.28106 0.00505
34 Torsion 1 2 5 11 21.80124 0.00503
35 Torsion 2 5 6 7 -178.15974 -0.00129
36 Torsion 2 5 11 9 176.16886 0.00011
37 Torsion 2 5 11 12 -7.18413 0.00007
38 Torsion 3 2 1 13 114.82945 0.00754
39 Torsion 3 2 5 6 -32.38971 -0.00489
40 Torsion 3 2 5 11 154.69259 -0.00491
41 Torsion 4 3 2 5 -156.91628 0.00871
42 Torsion 5 2 1 13 -111.80752 -0.00368
43 Torsion 5 6 7 8 -177.90761 0.00071
44 Torsion 5 6 7 9 3.56878 0.00089
45 Torsion 5 11 9 7 -0.73574 -0.00039
46 Torsion 5 11 9 10 177.65625 -0.00068
47 Torsion 6 5 11 9 2.80696 -0.00003
48 Torsion 6 5 11 12 179.45397 -0.00007
49 Torsion 6 7 9 10 179.52224 -0.00043
50 Torsion 6 7 9 11 -1.93572 -0.00065
51 Torsion 7 6 5 11 -4.03587 -0.00129
52 Torsion 7 9 11 12 -177.60233 -0.00036
53 Torsion 8 7 9 10 1.10813 -0.00017
54 Torsion 8 7 9 11 179.65017 -0.00039
55 Torsion 10 9 11 12 0.78966 -0.00065
Restricting large step in mode 1 eval= 2.3D-02 step=-4.4D-01 new=-3.0D-01
Restricting large step in mode 10 eval= 3.3D-02 step= 3.3D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 694.9
Time prior to 1st pass: 695.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5316618025 -9.90D+02 1.97D-03 8.28D-02 707.9
d= 0,ls=0.0,diis 2 -522.5438417789 -1.22D-02 4.76D-04 5.61D-03 720.7
d= 0,ls=0.0,diis 3 -522.5421977312 1.64D-03 3.70D-04 1.87D-02 733.5
d= 0,ls=0.0,diis 4 -522.5441729030 -1.98D-03 1.35D-04 2.84D-03 746.2
d= 0,ls=0.0,diis 5 -522.5444875435 -3.15D-04 4.12D-05 2.18D-04 759.0
d= 0,ls=0.0,diis 6 -522.5445139370 -2.64D-05 9.27D-06 2.22D-05 771.7
d= 0,ls=0.0,diis 7 -522.5445155777 -1.64D-06 3.87D-06 4.59D-06 784.4
d= 0,ls=0.0,diis 8 -522.5445159573 -3.80D-07 1.49D-06 6.22D-07 797.2
Total DFT energy = -522.544515957295
One electron energy = -1612.627653359231
Coulomb energy = 687.476848078177
Exchange-Corr. energy = -65.059550711099
Nuclear repulsion energy = 467.665840034858
Numeric. integr. density = 66.000003345239
Total iterative time = 102.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961536D+01
MO Center= -1.2D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469679 1 O s
14 0.026862 1 O s 41 -0.026107 2 N s
Vector 2 Occ=2.000000D+00 E=-1.960729D+01
MO Center= -1.0D+00, -1.7D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469684 3 O s
68 0.025337 3 O s
Vector 3 Occ=2.000000D+00 E=-1.955182D+01
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551288 10 O s 211 0.469655 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494087D+01
MO Center= -6.7D-01, -8.5D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557510 2 N s 29 0.465606 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488504D+01
MO Center= 5.5D-02, 1.7D+00, -9.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557340 7 N s 147 0.465659 7 N s
Vector 6 Occ=2.000000D+00 E=-1.486226D+01
MO Center= -5.4D-01, 1.3D+00, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557356 6 N s 120 0.465744 6 N s
128 -0.031081 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480908D+01
MO Center= 6.2D-01, -4.7D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557360 11 N s 238 0.465534 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075551D+01
MO Center= -1.5D-01, -1.1D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563002 5 C s 93 0.462947 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074571D+01
MO Center= 8.6D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563088 9 C s 184 0.462887 9 C s
Vector 10 Occ=2.000000D+00 E=-1.617002D+00
MO Center= -5.5D-01, -9.5D-01, 1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.354888 2 N s 6 0.279706 1 O s
60 0.255983 3 O s 10 0.221947 1 O s
64 0.206370 3 O s 41 0.194174 2 N s
37 0.158540 2 N s 68 -0.136760 3 O s
14 -0.133354 1 O s 97 0.127742 5 C s
Vector 11 Occ=2.000000D+00 E=-1.565728D+00
MO Center= -3.0D-03, 9.5D-01, -4.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.324215 7 N s 124 0.293299 6 N s
155 0.175517 7 N s 128 0.173892 6 N s
188 0.152729 9 C s 242 0.131993 11 N s
246 0.132161 11 N s 97 0.123084 5 C s
147 -0.117268 7 N s 215 0.107358 10 O s
Vector 12 Occ=2.000000D+00 E=-1.494077D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.462408 10 O s 219 0.319924 10 O s
188 0.253410 9 C s 211 -0.160462 10 O s
124 -0.134487 6 N s 210 -0.100372 10 O s
218 0.100559 10 O pz 184 -0.096090 9 C s
191 -0.092299 9 C pz 151 -0.087306 7 N s
Vector 13 Occ=2.000000D+00 E=-1.476931D+00
MO Center= -6.3D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.392130 3 O s 6 0.369314 1 O s
64 -0.305796 3 O s 10 0.299822 1 O s
68 0.172647 3 O s 14 -0.144704 1 O s
56 0.134461 3 O s 2 -0.127047 1 O s
35 -0.113724 2 N py 43 -0.096176 2 N py
Vector 14 Occ=2.000000D+00 E=-1.403630D+00
MO Center= 2.7D-01, -3.2D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.387537 11 N s 246 0.254033 11 N s
97 0.235911 5 C s 151 -0.211230 7 N s
238 -0.141616 11 N s 6 -0.115081 1 O s
124 -0.113559 6 N s 10 -0.096622 1 O s
155 -0.093184 7 N s 237 -0.089840 11 N s
Vector 15 Occ=2.000000D+00 E=-1.313969D+00
MO Center= -2.7D-01, -3.5D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.244610 2 N s 97 0.219877 5 C s
37 0.210062 2 N s 60 -0.206037 3 O s
242 -0.202846 11 N s 246 -0.181003 11 N s
64 -0.172447 3 O s 6 -0.163233 1 O s
10 -0.141481 1 O s 124 0.124747 6 N s
Vector 16 Occ=2.000000D+00 E=-1.220346D+00
MO Center= -1.1D-01, 8.0D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.299306 7 N s 124 0.276559 6 N s
155 -0.261439 7 N s 128 0.258096 6 N s
33 -0.198847 2 N s 37 -0.144273 2 N s
41 0.135307 2 N s 132 -0.130714 6 N s
159 0.127311 7 N s 99 0.126035 5 C py
Vector 17 Occ=2.000000D+00 E=-1.115779D+00
MO Center= 2.7D-01, 5.7D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.298596 7 N s 132 -0.227764 6 N s
188 -0.222161 9 C s 196 -0.188716 9 C s
242 0.156961 11 N s 244 -0.149860 11 N py
126 0.137880 6 N py 153 0.134884 7 N py
192 -0.132286 9 C s 152 -0.129270 7 N px
Vector 18 Occ=2.000000D+00 E=-1.081614D+00
MO Center= -3.8D-02, -2.4D-01, 2.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.244630 5 C s 33 -0.181062 2 N s
245 0.151285 11 N pz 8 -0.134623 1 O py
60 0.134315 3 O s 37 -0.131512 2 N s
36 -0.121243 2 N pz 64 0.120339 3 O s
63 0.111519 3 O pz 188 -0.108140 9 C s
Vector 19 Occ=2.000000D+00 E=-1.053453D+00
MO Center= -1.4D-01, -9.5D-01, 6.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.216134 1 O py 35 -0.181627 2 N py
4 0.145447 1 O py 245 0.125124 11 N pz
12 0.123251 1 O py 31 -0.119692 2 N py
275 -0.107077 13 H s 63 0.106363 3 O pz
100 -0.103728 5 C pz 39 -0.099161 2 N py
Vector 20 Occ=2.000000D+00 E=-9.998254D-01
MO Center= -4.5D-01, -2.8D-01, 1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.237570 3 O pz 36 0.227355 2 N pz
59 -0.158986 3 O pz 32 0.151227 2 N pz
67 -0.139309 3 O pz 100 -0.131545 5 C pz
245 0.130779 11 N pz 188 -0.126888 9 C s
40 0.118048 2 N pz 64 -0.103213 3 O s
Vector 21 Occ=2.000000D+00 E=-9.824374D-01
MO Center= -2.1D-01, 3.2D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.171662 6 N pz 153 0.156156 7 N py
99 0.148912 5 C py 8 0.133892 1 O py
126 -0.131443 6 N py 128 0.125653 6 N s
154 -0.123115 7 N pz 174 0.119250 8 H s
123 0.117313 6 N pz 124 0.112400 6 N s
Vector 22 Occ=2.000000D+00 E=-9.607458D-01
MO Center= -3.1D-01, -2.1D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.173434 2 N px 37 -0.172138 2 N s
10 0.157820 1 O s 35 0.137977 2 N py
7 0.127389 1 O px 98 0.119626 5 C px
30 0.115374 2 N px 125 0.115490 6 N px
100 0.112503 5 C pz 159 0.110847 7 N s
Vector 23 Occ=2.000000D+00 E=-9.472418D-01
MO Center= 5.5D-01, 2.4D-01, -9.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.261278 11 N py 153 0.191815 7 N py
190 -0.191138 9 C py 265 -0.179303 12 H s
240 0.177210 11 N py 159 0.153842 7 N s
186 -0.130354 9 C py 149 0.127734 7 N py
264 -0.127593 12 H s 248 0.125643 11 N py
Vector 24 Occ=2.000000D+00 E=-9.166769D-01
MO Center= -3.3D-02, 1.9D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.178801 7 N px 10 0.170323 1 O s
7 0.146697 1 O px 125 -0.132478 6 N px
156 -0.127659 7 N px 148 -0.115674 7 N px
6 0.113898 1 O s 34 0.113103 2 N px
37 -0.113378 2 N s 154 -0.113202 7 N pz
Vector 25 Occ=2.000000D+00 E=-8.643076D-01
MO Center= 1.4D+00, 7.9D-01, -2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.429276 10 O s 215 0.294887 10 O s
218 -0.278773 10 O pz 188 -0.220181 9 C s
214 -0.201411 10 O pz 216 0.187254 10 O px
192 -0.175687 9 C s 191 0.159372 9 C pz
222 -0.145497 10 O pz 212 0.135048 10 O px
Vector 26 Occ=2.000000D+00 E=-8.490450D-01
MO Center= -8.2D-01, -4.5D-01, 2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.308484 3 O s 62 0.302787 3 O py
159 0.219431 7 N s 66 0.213984 3 O py
58 0.210706 3 O py 60 0.206285 3 O s
132 -0.190675 6 N s 83 -0.150949 4 H s
9 -0.145023 1 O pz 13 -0.120254 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.206607D-01
MO Center= 5.8D-01, 3.9D-01, -1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.198156 10 O px 189 0.173827 9 C px
220 0.150318 10 O px 125 -0.140146 6 N px
218 0.136773 10 O pz 212 0.133427 10 O px
7 0.121574 1 O px 191 0.122164 9 C pz
185 0.116622 9 C px 10 0.111432 1 O s
Vector 28 Occ=2.000000D+00 E=-8.149470D-01
MO Center= -1.5D-01, -6.4D-01, 7.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.231573 1 O px 10 0.208151 1 O s
11 0.176110 1 O px 3 0.160144 1 O px
61 -0.154440 3 O px 6 0.145811 1 O s
152 0.137971 7 N px 65 -0.127438 3 O px
243 -0.122407 11 N px 34 -0.119430 2 N px
Vector 29 Occ=2.000000D+00 E=-7.909224D-01
MO Center= -1.7D-01, 1.1D+00, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.388684 6 N s 124 0.233102 6 N s
126 0.213379 6 N py 127 0.169222 6 N pz
125 -0.168329 6 N px 217 0.159351 10 O py
130 0.157851 6 N py 155 -0.156658 7 N s
122 0.144652 6 N py 99 -0.122928 5 C py
Vector 30 Occ=2.000000D+00 E=-7.787462D-01
MO Center= 7.7D-02, -1.2D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.228656 3 O px 65 0.195507 3 O px
243 -0.177752 11 N px 57 0.155784 3 O px
247 -0.140913 11 N px 98 -0.132016 5 C px
216 0.131909 10 O px 239 -0.115799 11 N px
245 -0.114917 11 N pz 220 0.100847 10 O px
Vector 31 Occ=2.000000D+00 E=-7.602523D-01
MO Center= -2.9D-01, -1.5D+00, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.367469 1 O pz 13 0.333083 1 O pz
5 0.252736 1 O pz 159 0.191324 7 N s
62 0.173445 3 O py 132 -0.173399 6 N s
7 -0.146336 1 O px 66 0.141162 3 O py
196 -0.134127 9 C s 11 -0.129788 1 O px
Vector 32 Occ=2.000000D+00 E=-7.137441D-01
MO Center= 9.8D-01, 8.2D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.360225 10 O py 221 0.290243 10 O py
213 0.247887 10 O py 159 -0.162987 7 N s
128 -0.160489 6 N s 216 -0.114553 10 O px
41 0.107225 2 N s 127 -0.101480 6 N pz
152 -0.097095 7 N px 134 0.091676 6 N py
Vector 33 Occ=2.000000D+00 E=-6.766448D-01
MO Center= -2.3D-01, -2.9D-01, 6.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.271347 3 O px 65 0.250860 3 O px
34 -0.199265 2 N px 57 0.186615 3 O px
38 -0.160941 2 N px 243 0.159130 11 N px
247 0.146215 11 N px 30 -0.132076 2 N px
196 0.129104 9 C s 245 0.123158 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.800010D-01
MO Center= -1.9D-01, 6.6D-01, -9.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.214702 6 N px 125 0.210863 6 N px
156 -0.206074 7 N px 152 -0.199409 7 N px
34 -0.193595 2 N px 38 -0.171897 2 N px
127 0.153122 6 N pz 131 0.149940 6 N pz
158 -0.145769 7 N pz 154 -0.141016 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.293999D-01
MO Center= -2.2D-01, 1.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.443934 2 N s 102 0.343278 5 C px
98 0.286687 5 C px 104 0.267243 5 C pz
37 0.257962 2 N s 129 -0.251842 6 N px
125 -0.205471 6 N px 68 -0.194499 3 O s
38 -0.188849 2 N px 131 -0.185870 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.795761D-01
MO Center= 8.1D-01, 5.4D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.477096 9 C px 189 0.320087 9 C px
195 0.295944 9 C pz 220 -0.240271 10 O px
247 -0.219270 11 N px 191 0.214829 9 C pz
216 -0.207783 10 O px 185 0.203883 9 C px
222 -0.169023 10 O pz 68 0.155827 3 O s
Vector 37 Occ=0.000000D+00 E=-3.542768D-01
MO Center= -3.4D-01, -1.1D+00, 5.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.630756 1 O s 10 0.487314 1 O s
41 -0.390058 2 N s 43 0.335631 2 N py
68 -0.328827 3 O s 246 0.328948 11 N s
276 -0.322789 13 H s 132 -0.317625 6 N s
39 0.306378 2 N py 155 0.293777 7 N s
Vector 38 Occ=0.000000D+00 E=-3.337765D-01
MO Center= -3.1D-01, -7.6D-01, 5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.962686 6 N s 68 0.461360 3 O s
159 -0.432550 7 N s 128 0.404199 6 N s
266 -0.374613 12 H s 162 -0.344907 7 N pz
196 -0.321755 9 C s 64 0.317673 3 O s
276 -0.293074 13 H s 84 -0.286968 4 H s
Vector 39 Occ=0.000000D+00 E=-3.238701D-01
MO Center= -1.3D-01, -2.9D-01, 3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.196475 2 N s 196 -0.873559 9 C s
37 0.675420 2 N s 14 -0.553928 1 O s
246 0.476743 11 N s 276 0.455114 13 H s
68 -0.446538 3 O s 155 0.435004 7 N s
192 -0.430424 9 C s 10 -0.338431 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086503D-01
MO Center= -4.0D-01, 4.3D-01, 9.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.880784 2 N s 37 0.662988 2 N s
105 -0.639698 5 C s 175 0.616041 8 H s
159 -0.549541 7 N s 155 -0.529438 7 N s
43 0.375105 2 N py 266 0.345511 12 H s
108 -0.334088 5 C pz 33 0.300676 2 N s
Vector 41 Occ=0.000000D+00 E=-2.920137D-01
MO Center= -7.9D-02, 1.5D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.800944 6 N s 159 -0.716284 7 N s
41 -0.674916 2 N s 84 0.531488 4 H s
175 0.523715 8 H s 266 -0.479261 12 H s
196 0.412224 9 C s 267 -0.404110 12 H s
250 0.352803 11 N s 105 -0.318729 5 C s
Vector 42 Occ=0.000000D+00 E=-2.774544D-01
MO Center= 4.6D-02, -2.3D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.257305 5 C s 132 -0.920276 6 N s
159 0.817041 7 N s 41 0.758670 2 N s
14 -0.701783 1 O s 266 -0.593203 12 H s
192 -0.561566 9 C s 107 0.440675 5 C py
84 -0.421216 4 H s 37 0.407862 2 N s
Vector 43 Occ=0.000000D+00 E=-2.615991D-01
MO Center= -2.4D-01, -1.0D+00, 1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.668867 4 H s 132 0.657892 6 N s
276 -0.632331 13 H s 196 -0.617908 9 C s
68 -0.559784 3 O s 85 0.448348 4 H s
106 0.442885 5 C px 14 0.426372 1 O s
41 0.334854 2 N s 250 -0.333336 11 N s
Vector 44 Occ=0.000000D+00 E=-2.465253D-01
MO Center= 1.7D-01, 2.7D-01, -8.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.710282 9 C s 132 -1.455794 6 N s
105 -1.140360 5 C s 192 1.098412 9 C s
159 0.908320 7 N s 41 -0.790310 2 N s
162 0.785016 7 N pz 253 0.690028 11 N pz
250 0.531183 11 N s 108 0.489605 5 C pz
Vector 45 Occ=0.000000D+00 E=-2.386403D-01
MO Center= 2.2D-01, 5.8D-01, -4.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.006617 9 C s 105 -0.872899 5 C s
68 -0.712511 3 O s 108 -0.710655 5 C pz
192 0.596123 9 C s 41 0.562397 2 N s
14 0.504295 1 O s 276 -0.410632 13 H s
84 0.401446 4 H s 44 0.367040 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.323461D-01
MO Center= 7.1D-03, 3.3D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.025888 6 N s 159 -1.264382 7 N s
106 0.859814 5 C px 276 0.833501 13 H s
162 -0.695891 7 N pz 108 -0.571437 5 C pz
160 0.531581 7 N px 223 -0.516860 10 O s
14 -0.485707 1 O s 41 0.436061 2 N s
Vector 47 Occ=0.000000D+00 E=-2.182353D-01
MO Center= 1.5D-01, -1.8D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.364432 2 N s 159 -1.512448 7 N s
14 -1.141666 1 O s 107 1.067755 5 C py
101 0.898772 5 C s 135 -0.723986 6 N pz
108 -0.632925 5 C pz 134 0.607811 6 N py
267 -0.537883 12 H s 68 -0.514159 3 O s
Vector 48 Occ=0.000000D+00 E=-1.932285D-01
MO Center= -8.0D-01, -6.2D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.651879 6 N s 159 -5.609636 7 N s
162 -1.850657 7 N pz 135 -1.538562 6 N pz
105 1.438951 5 C s 250 1.116948 11 N s
108 1.061358 5 C pz 106 -1.042036 5 C px
160 1.004184 7 N px 107 -0.974788 5 C py
Vector 49 Occ=0.000000D+00 E=-1.922588D-01
MO Center= 7.8D-01, 6.9D-01, 3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.901666 6 N s 159 -2.596766 7 N s
107 -1.617454 5 C py 41 -1.163936 2 N s
105 1.010269 5 C s 162 -0.997985 7 N pz
252 0.979072 11 N py 106 0.774079 5 C px
68 0.677849 3 O s 197 -0.679561 9 C px
Vector 50 Occ=0.000000D+00 E=-1.867238D-01
MO Center= -5.1D-01, -2.4D-02, -6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.780664 6 N s 159 -2.781345 7 N s
107 -1.511979 5 C py 41 -1.382978 2 N s
44 -0.936923 2 N pz 105 0.861549 5 C s
68 0.853991 3 O s 101 -0.846465 5 C s
253 -0.829123 11 N pz 196 0.814949 9 C s
Vector 51 Occ=0.000000D+00 E=-1.762164D-01
MO Center= 3.5D-01, 4.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.448420 9 C s 199 1.366508 9 C pz
101 -1.114514 5 C s 253 0.825932 11 N pz
105 -0.780258 5 C s 68 -0.745652 3 O s
44 0.711381 2 N pz 159 -0.709165 7 N s
250 -0.586907 11 N s 134 -0.533193 6 N py
Vector 52 Occ=0.000000D+00 E=-1.644782D-01
MO Center= 7.9D-01, 1.1D-02, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.303984 2 N s 196 -3.085821 9 C s
132 2.241997 6 N s 108 -2.043172 5 C pz
198 1.695998 9 C py 68 -1.544984 3 O s
252 -1.252764 11 N py 44 1.077957 2 N pz
101 1.013863 5 C s 159 -0.864123 7 N s
Vector 53 Occ=0.000000D+00 E=-1.571551D-01
MO Center= -2.8D-01, 4.1D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.185300 2 N s 108 -3.649570 5 C pz
196 -2.456215 9 C s 68 -2.354836 3 O s
106 1.959627 5 C px 14 -1.609372 1 O s
44 1.538186 2 N pz 198 -1.206782 9 C py
161 1.120668 7 N py 250 -1.064934 11 N s
Vector 54 Occ=0.000000D+00 E=-1.518530D-01
MO Center= 1.6D-01, -1.0D+00, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.098107 9 C s 252 -1.570850 11 N py
14 -1.424500 1 O s 43 -1.352924 2 N py
250 -1.325879 11 N s 159 1.192214 7 N s
267 -1.132575 12 H s 276 1.083639 13 H s
107 1.000052 5 C py 134 -0.972728 6 N py
Vector 55 Occ=0.000000D+00 E=-1.409691D-01
MO Center= -6.3D-01, -2.5D-01, 6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.017171 7 N s 132 3.692333 6 N s
44 2.899603 2 N pz 68 -2.311272 3 O s
41 1.478383 2 N s 196 -1.446364 9 C s
42 -1.434117 2 N px 250 1.387723 11 N s
199 -1.367378 9 C pz 105 1.288259 5 C s
Vector 56 Occ=0.000000D+00 E=-1.394631D-01
MO Center= -6.6D-03, -2.7D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.405644 7 N s 132 4.930383 6 N s
162 -1.928432 7 N pz 107 1.761978 5 C py
161 1.693243 7 N py 105 -1.649065 5 C s
135 -1.485564 6 N pz 14 1.459573 1 O s
277 1.450785 13 H s 133 1.151108 6 N px
Vector 57 Occ=0.000000D+00 E=-1.241762D-01
MO Center= -3.9D-01, 3.3D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.811731 2 N s 176 -1.424185 8 H s
42 1.296593 2 N px 253 -1.252840 11 N pz
250 -1.051806 11 N s 132 1.033431 6 N s
43 1.016765 2 N py 161 0.968470 7 N py
101 -0.880418 5 C s 107 0.828152 5 C py
Vector 58 Occ=0.000000D+00 E=-1.213070D-01
MO Center= -8.8D-02, -6.3D-01, 1.1D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.949537 11 N s 267 -2.860208 12 H s
196 2.693268 9 C s 107 -2.379695 5 C py
41 -2.186022 2 N s 85 1.514261 4 H s
106 1.403873 5 C px 68 1.375023 3 O s
176 1.255321 8 H s 84 -1.108407 4 H s
Vector 59 Occ=0.000000D+00 E=-1.153785D-01
MO Center= 3.4D-01, 5.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.057390 9 C s 105 -4.341390 5 C s
108 3.112614 5 C pz 107 -2.426330 5 C py
199 2.261880 9 C pz 197 -1.950522 9 C px
160 1.889475 7 N px 159 -1.750986 7 N s
198 -1.644496 9 C py 132 1.446173 6 N s
Vector 60 Occ=0.000000D+00 E=-1.114762D-01
MO Center= 2.7D-02, 5.0D-01, -1.6D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.013130 11 N s 132 2.822026 6 N s
108 2.162710 5 C pz 267 1.969526 12 H s
135 -1.911484 6 N pz 43 -1.608628 2 N py
105 -1.564955 5 C s 14 -1.501510 1 O s
106 -1.454712 5 C px 159 -1.350389 7 N s
Vector 61 Occ=0.000000D+00 E=-1.042765D-01
MO Center= -1.8D-01, -1.5D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.114694 5 C s 196 -6.516301 9 C s
108 -3.708949 5 C pz 199 -3.126606 9 C pz
250 -2.683103 11 N s 197 2.259516 9 C px
267 -2.047154 12 H s 107 1.996883 5 C py
41 -1.670937 2 N s 106 1.657154 5 C px
Vector 62 Occ=0.000000D+00 E=-1.002797D-01
MO Center= -2.0D-02, 6.3D-01, -1.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.196452 7 N s 132 -5.574986 6 N s
196 -5.204763 9 C s 108 -3.758758 5 C pz
41 3.539282 2 N s 199 -2.983669 9 C pz
162 2.427263 7 N pz 176 -2.277113 8 H s
14 -2.114240 1 O s 267 2.052130 12 H s
Vector 63 Occ=0.000000D+00 E=-9.164530D-02
MO Center= 1.1D-01, 7.4D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.248438 9 C s 41 -6.691831 2 N s
108 6.164518 5 C pz 105 -5.563827 5 C s
107 -4.508346 5 C py 199 3.726724 9 C pz
68 2.748091 3 O s 176 -2.534661 8 H s
106 -2.280645 5 C px 160 -2.266855 7 N px
Vector 64 Occ=0.000000D+00 E=-8.317507D-02
MO Center= -6.2D-01, -9.6D-01, 7.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.201288 5 C py 41 4.102717 2 N s
43 -3.120873 2 N py 250 2.743715 11 N s
132 2.674338 6 N s 196 -2.459342 9 C s
252 -2.370598 11 N py 251 -2.136340 11 N px
44 2.039042 2 N pz 14 -1.834742 1 O s
Vector 65 Occ=0.000000D+00 E=-7.503885D-02
MO Center= -2.0D-01, -3.5D-01, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.454148 6 N s 159 -5.594498 7 N s
43 -4.598801 2 N py 14 -3.005686 1 O s
162 -2.416952 7 N pz 106 -2.385978 5 C px
107 1.979722 5 C py 68 1.828816 3 O s
108 -1.767836 5 C pz 42 1.673971 2 N px
Vector 66 Occ=0.000000D+00 E=-6.476437D-02
MO Center= -5.2D-01, -4.0D-01, -7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.373695 7 N s 105 -5.292135 5 C s
44 -4.937550 2 N pz 108 3.917694 5 C pz
68 3.570668 3 O s 250 3.248881 11 N s
132 -2.715350 6 N s 135 2.498131 6 N pz
101 -2.174179 5 C s 107 -1.915260 5 C py
Vector 67 Occ=0.000000D+00 E=-6.176102D-02
MO Center= 6.8D-01, -6.9D-01, -6.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.577837 9 C s 159 5.996348 7 N s
41 -3.952893 2 N s 132 -3.659254 6 N s
106 -3.170274 5 C px 267 -3.121989 12 H s
198 -2.903579 9 C py 250 -2.870801 11 N s
108 2.823647 5 C pz 105 -2.803459 5 C s
Vector 68 Occ=0.000000D+00 E=-5.555686D-02
MO Center= 6.8D-01, -1.9D-02, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.132690 2 N s 159 7.972371 7 N s
250 6.153326 11 N s 105 -5.752434 5 C s
196 -4.427915 9 C s 44 3.860622 2 N pz
68 -3.573111 3 O s 132 -3.008683 6 N s
14 -2.419386 1 O s 101 -2.074519 5 C s
Vector 69 Occ=0.000000D+00 E=-4.696362D-02
MO Center= 6.7D-02, -2.4D-01, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.132616 5 C s 196 -4.845884 9 C s
159 4.053248 7 N s 41 -3.477687 2 N s
161 2.627907 7 N py 175 -2.393048 8 H s
106 2.066641 5 C px 252 -2.062799 11 N py
267 -1.853275 12 H s 108 -1.748038 5 C pz
Vector 70 Occ=0.000000D+00 E=-3.907840D-02
MO Center= 1.2D-01, -6.6D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.734205 5 C s 196 -14.462845 9 C s
132 6.231778 6 N s 159 -5.802260 7 N s
108 -5.237231 5 C pz 253 -3.961067 11 N pz
44 3.931709 2 N pz 41 -3.101457 2 N s
199 -3.074161 9 C pz 198 2.843983 9 C py
Vector 71 Occ=0.000000D+00 E=-3.061637D-02
MO Center= 1.7D-01, 2.6D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.723721 6 N s 159 -13.114396 7 N s
41 -7.257240 2 N s 135 -5.601147 6 N pz
162 -5.563278 7 N pz 108 5.450983 5 C pz
198 -4.608156 9 C py 196 4.022180 9 C s
105 -3.937322 5 C s 160 3.880952 7 N px
Vector 72 Occ=0.000000D+00 E=-2.595441D-02
MO Center= -7.0D-02, 1.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.440131 2 N s 105 -6.896303 5 C s
43 5.098151 2 N py 108 -4.255819 5 C pz
159 -3.928774 7 N s 252 -3.909047 11 N py
132 -3.643046 6 N s 68 -3.590471 3 O s
196 3.496553 9 C s 198 3.001044 9 C py
Vector 73 Occ=0.000000D+00 E=-2.085960D-02
MO Center= -3.3D-01, -3.8D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.413598 11 N s 41 -6.005865 2 N s
105 -4.275851 5 C s 108 4.258978 5 C pz
42 -4.182171 2 N px 159 -3.809907 7 N s
132 3.280362 6 N s 14 2.383973 1 O s
44 2.362708 2 N pz 135 -2.297311 6 N pz
Vector 74 Occ=0.000000D+00 E=-9.943853D-03
MO Center= -6.1D-01, -7.1D-02, 8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.987318 11 N s 108 8.213651 5 C pz
196 7.587117 9 C s 106 -7.021095 5 C px
132 -6.545747 6 N s 105 -5.778036 5 C s
42 4.175061 2 N px 44 -3.663129 2 N pz
266 -3.505496 12 H s 252 -3.449155 11 N py
Vector 75 Occ=0.000000D+00 E= 4.322741D-04
MO Center= -5.7D-01, 3.1D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.148674 2 N s 108 -11.191639 5 C pz
196 -9.450591 9 C s 132 9.381245 6 N s
159 -8.105037 7 N s 105 7.734191 5 C s
250 -7.740391 11 N s 106 7.246320 5 C px
161 5.080936 7 N py 162 -4.946329 7 N pz
Vector 76 Occ=0.000000D+00 E= 7.645053D-03
MO Center= -1.8D-01, -3.8D-01, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.090339 7 N s 41 -15.212243 2 N s
107 -10.522390 5 C py 132 -10.502847 6 N s
14 8.705429 1 O s 43 7.087274 2 N py
135 5.531137 6 N pz 250 -4.199737 11 N s
196 3.725660 9 C s 162 3.170753 7 N pz
Vector 77 Occ=0.000000D+00 E= 1.705034D-02
MO Center= 1.5D-02, -4.3D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.682533 7 N s 41 9.712870 2 N s
132 -9.107878 6 N s 250 -6.694482 11 N s
276 -5.338229 13 H s 196 -5.037315 9 C s
42 4.470359 2 N px 105 4.407462 5 C s
162 3.912108 7 N pz 108 -3.653717 5 C pz
Vector 78 Occ=0.000000D+00 E= 2.746168D-02
MO Center= -3.1D-02, 8.2D-01, -6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.311892 6 N s 196 15.607362 9 C s
159 -14.220324 7 N s 41 -12.073904 2 N s
105 -11.824952 5 C s 108 7.784219 5 C pz
107 -5.125397 5 C py 134 -4.488918 6 N py
252 -4.301239 11 N py 266 -3.859083 12 H s
Vector 79 Occ=0.000000D+00 E= 3.519842D-02
MO Center= 4.7D-01, 5.8D-01, -4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.427161 6 N s 159 -25.401745 7 N s
108 9.504538 5 C pz 196 8.955499 9 C s
135 -8.843513 6 N pz 41 -7.466033 2 N s
107 -6.154027 5 C py 162 -5.793436 7 N pz
134 4.759488 6 N py 133 4.307944 6 N px
Vector 80 Occ=0.000000D+00 E= 3.667046D-02
MO Center= 6.2D-01, 5.4D-01, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.118073 7 N s 132 12.885957 6 N s
41 10.687290 2 N s 108 -5.771191 5 C pz
250 -5.739979 11 N s 105 4.623353 5 C s
196 -4.539367 9 C s 44 3.947678 2 N pz
42 3.295107 2 N px 162 -3.088522 7 N pz
Vector 81 Occ=0.000000D+00 E= 6.235083D-02
MO Center= 2.3D-01, 9.5D-01, -8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.119410 2 N s 196 -10.447271 9 C s
105 8.657524 5 C s 108 -7.639077 5 C pz
252 -5.193490 11 N py 223 -4.703562 10 O s
161 -4.488644 7 N py 159 4.350224 7 N s
134 4.058467 6 N py 162 -4.075457 7 N pz
Vector 82 Occ=0.000000D+00 E= 6.690205D-02
MO Center= 2.0D-01, 4.7D-01, -5.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.065932 7 N s 132 -10.750855 6 N s
161 -8.125173 7 N py 250 -7.593523 11 N s
14 -6.504957 1 O s 68 5.506250 3 O s
41 4.876120 2 N s 162 4.797383 7 N pz
44 -3.724387 2 N pz 175 3.648248 8 H s
Vector 83 Occ=0.000000D+00 E= 8.049597D-02
MO Center= 7.9D-01, 7.1D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.153698 7 N s 132 12.818040 6 N s
250 -7.544556 11 N s 252 -7.468478 11 N py
68 -6.230407 3 O s 14 5.865691 1 O s
105 -5.837356 5 C s 43 5.720205 2 N py
223 5.371044 10 O s 135 -5.240003 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.457013D-02
MO Center= 1.1D+00, 6.8D-01, -1.9D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -30.950008 6 N s 159 30.324349 7 N s
196 -29.330479 9 C s 105 29.045642 5 C s
108 -14.169857 5 C pz 199 -11.639500 9 C pz
106 7.378680 5 C px 197 7.377611 9 C px
107 6.856509 5 C py 162 6.806903 7 N pz
Vector 85 Occ=0.000000D+00 E= 9.058442D-02
MO Center= 6.2D-01, -1.3D-01, -9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.255150 5 C s 196 -10.897583 9 C s
14 8.520497 1 O s 43 8.284273 2 N py
159 -5.653522 7 N s 134 5.138497 6 N py
198 4.825770 9 C py 106 4.127223 5 C px
108 -4.140243 5 C pz 161 -3.796479 7 N py
Vector 86 Occ=0.000000D+00 E= 1.025299D-01
MO Center= -2.9D-01, -7.4D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.533888 2 N s 68 -15.383430 3 O s
132 -13.282470 6 N s 14 -11.127064 1 O s
159 11.013754 7 N s 44 5.425799 2 N pz
84 5.119508 4 H s 105 -4.870646 5 C s
162 4.272880 7 N pz 70 4.236432 3 O py
Vector 87 Occ=0.000000D+00 E= 1.120497D-01
MO Center= 1.0D-01, 2.2D-01, -3.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.496578 11 N py 161 4.900093 7 N py
135 4.587972 6 N pz 134 -4.192576 6 N py
14 4.141199 1 O s 266 3.686500 12 H s
41 -3.407904 2 N s 101 -2.713494 5 C s
160 -2.713834 7 N px 250 2.126700 11 N s
Vector 88 Occ=0.000000D+00 E= 1.313440D-01
MO Center= -5.9D-01, 2.2D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 49.448277 7 N s 132 -40.456198 6 N s
135 20.251931 6 N pz 134 -14.940349 6 N py
162 12.600244 7 N pz 196 -11.484117 9 C s
68 11.093123 3 O s 160 -10.107471 7 N px
14 -9.728022 1 O s 43 -9.529756 2 N py
Vector 89 Occ=0.000000D+00 E= 1.479851D-01
MO Center= 3.7D-01, 7.5D-01, -9.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.624557 7 N s 132 -25.862377 6 N s
196 -11.353560 9 C s 135 8.415326 6 N pz
105 8.121839 5 C s 162 6.010863 7 N pz
41 5.952076 2 N s 175 -5.881112 8 H s
134 -5.714376 6 N py 160 -5.368595 7 N px
Vector 90 Occ=0.000000D+00 E= 1.564075D-01
MO Center= -1.6D-01, -1.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.335757 7 N s 132 -16.263087 6 N s
68 -11.830779 3 O s 41 9.976843 2 N s
135 8.479512 6 N pz 14 5.618177 1 O s
253 -5.010074 11 N pz 134 -4.500990 6 N py
162 4.487029 7 N pz 250 -4.351072 11 N s
Vector 91 Occ=0.000000D+00 E= 2.009767D-01
MO Center= -8.8D-01, -9.5D-01, 1.7D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.098949 7 N s 132 -20.347103 6 N s
135 9.794859 6 N pz 84 -7.775066 4 H s
162 6.080516 7 N pz 134 -5.612213 6 N py
41 -5.324071 2 N s 133 -4.693012 6 N px
71 4.327218 3 O pz 160 -4.210094 7 N px
Vector 92 Occ=0.000000D+00 E= 2.016851D-01
MO Center= -7.2D-01, -1.8D+00, 1.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -4.201495 13 H s 250 4.096510 11 N s
84 3.632620 4 H s 196 2.959922 9 C s
108 2.647043 5 C pz 101 -2.458670 5 C s
252 -2.383462 11 N py 68 -2.314562 3 O s
266 -1.989529 12 H s 253 1.969263 11 N pz
Vector 93 Occ=0.000000D+00 E= 2.479326D-01
MO Center= -1.0D-01, -5.6D-01, 5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.437559 2 N s 159 -10.989145 7 N s
68 -6.696930 3 O s 132 6.436615 6 N s
105 -5.766198 5 C s 103 4.275580 5 C py
135 -4.258653 6 N pz 250 4.149482 11 N s
134 3.763372 6 N py 253 3.699913 11 N pz
Vector 94 Occ=0.000000D+00 E= 2.540756D-01
MO Center= -4.0D-02, -5.1D-01, 8.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.090875 2 N s 132 -7.992887 6 N s
250 -8.011449 11 N s 14 -7.235477 1 O s
159 6.742192 7 N s 108 -5.443388 5 C pz
105 4.820606 5 C s 43 -4.408235 2 N py
135 4.248714 6 N pz 266 4.169313 12 H s
Vector 95 Occ=0.000000D+00 E= 2.631720D-01
MO Center= 1.6D-01, 3.0D-01, -3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.598495 3 O s 132 -6.842164 6 N s
250 -6.281269 11 N s 43 -5.786201 2 N py
44 -5.312987 2 N pz 14 -5.188908 1 O s
175 4.077089 8 H s 159 3.797489 7 N s
135 3.445313 6 N pz 223 3.365628 10 O s
Vector 96 Occ=0.000000D+00 E= 2.668031D-01
MO Center= 2.1D-01, 7.8D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.313452 6 N s 159 -6.877002 7 N s
175 -3.855711 8 H s 161 3.761259 7 N py
135 -3.466504 6 N pz 252 2.836509 11 N py
162 -2.490275 7 N pz 266 1.761446 12 H s
196 -1.497068 9 C s 195 -1.467537 9 C pz
Vector 97 Occ=0.000000D+00 E= 2.786016D-01
MO Center= 1.1D-01, 3.1D-01, -5.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.499172 7 N s 175 -6.650889 8 H s
161 6.091236 7 N py 68 5.470932 3 O s
41 -5.314262 2 N s 196 5.106776 9 C s
250 -4.515570 11 N s 276 -4.129520 13 H s
43 -4.104287 2 N py 134 -4.119793 6 N py
Vector 98 Occ=0.000000D+00 E= 2.897443D-01
MO Center= 2.0D-01, -2.2D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.575739 5 C s 250 -8.871598 11 N s
43 6.257648 2 N py 108 -5.373307 5 C pz
14 4.711916 1 O s 161 4.671301 7 N py
266 4.473063 12 H s 132 -4.203945 6 N s
196 -4.141322 9 C s 68 -4.065719 3 O s
Vector 99 Occ=0.000000D+00 E= 2.908395D-01
MO Center= 2.8D-01, -1.4D-01, -6.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.727154 7 N s 132 -12.375964 6 N s
105 5.063614 5 C s 196 -4.996884 9 C s
135 4.142300 6 N pz 266 3.764701 12 H s
108 -3.444799 5 C pz 44 3.118608 2 N pz
192 -3.071324 9 C s 43 2.976916 2 N py
Vector 100 Occ=0.000000D+00 E= 3.210282D-01
MO Center= 4.0D-01, -6.7D-02, -5.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.278970 2 N s 266 -4.865230 12 H s
101 4.546112 5 C s 251 4.374398 11 N px
68 -4.136615 3 O s 252 -3.833412 11 N py
253 -3.796611 11 N pz 198 3.326402 9 C py
14 -3.135151 1 O s 194 2.988374 9 C py
Vector 101 Occ=0.000000D+00 E= 3.326708D-01
MO Center= -6.0D-01, -3.1D-01, 1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.011002 2 N s 108 -7.628054 5 C pz
101 -7.407858 5 C s 196 -6.451867 9 C s
68 -6.101004 3 O s 159 -4.752265 7 N s
104 -4.565746 5 C pz 37 4.231038 2 N s
44 4.114839 2 N pz 84 -3.223164 4 H s
Vector 102 Occ=0.000000D+00 E= 3.342823D-01
MO Center= 1.5D-01, 5.8D-01, -6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.601701 2 N s 105 -4.376356 5 C s
68 -3.053554 3 O s 104 -2.833603 5 C pz
159 2.754449 7 N s 102 2.573048 5 C px
14 -2.331963 1 O s 250 -1.815449 11 N s
44 1.597600 2 N pz 195 -1.578647 9 C pz
Vector 103 Occ=0.000000D+00 E= 3.374804D-01
MO Center= -2.5D-02, 7.1D-01, -4.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.230188 7 N s 132 -7.314544 6 N s
135 4.294277 6 N pz 105 -3.571072 5 C s
250 -3.501485 11 N s 101 3.368611 5 C s
102 2.779866 5 C px 160 -2.781820 7 N px
134 -2.669328 6 N py 196 2.661289 9 C s
Vector 104 Occ=0.000000D+00 E= 3.610741D-01
MO Center= 2.1D-01, 3.8D-01, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.369748 2 N s 250 -6.625033 11 N s
108 -6.422059 5 C pz 196 -6.205641 9 C s
14 -4.687157 1 O s 194 -4.183845 9 C py
68 -3.957317 3 O s 252 -3.892774 11 N py
162 -3.709151 7 N pz 101 -3.510212 5 C s
Vector 105 Occ=0.000000D+00 E= 3.764467D-01
MO Center= -3.9D-01, -3.4D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.388748 7 N s 132 -8.219960 6 N s
196 -7.007894 9 C s 108 -5.658740 5 C pz
135 5.376571 6 N pz 250 -5.372507 11 N s
41 5.225765 2 N s 105 5.136778 5 C s
106 4.762695 5 C px 134 -2.883205 6 N py
Vector 106 Occ=0.000000D+00 E= 3.808852D-01
MO Center= -8.3D-03, 8.1D-01, -5.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.432869 11 N s 101 -5.314703 5 C s
105 -5.309961 5 C s 246 4.091589 11 N s
104 3.352870 5 C pz 223 -3.263991 10 O s
132 3.121149 6 N s 252 3.053512 11 N py
108 2.771507 5 C pz 194 2.727022 9 C py
Vector 107 Occ=0.000000D+00 E= 4.086475D-01
MO Center= 2.2D-02, -1.2D-02, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.059613 6 N s 41 -5.918258 2 N s
101 -5.337356 5 C s 128 3.814268 6 N s
159 -3.747981 7 N s 161 3.522883 7 N py
107 -3.157318 5 C py 252 2.915776 11 N py
266 2.619435 12 H s 103 -2.492735 5 C py
Vector 108 Occ=0.000000D+00 E= 4.169355D-01
MO Center= -1.5D-01, -7.7D-02, 4.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.044983 7 N s 132 10.256512 6 N s
105 -8.510035 5 C s 196 7.455074 9 C s
101 -5.404258 5 C s 43 4.378066 2 N py
135 -4.246303 6 N pz 68 -4.018069 3 O s
134 3.624263 6 N py 251 -2.971419 11 N px
Vector 109 Occ=0.000000D+00 E= 4.277709D-01
MO Center= -2.6D-01, 3.7D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.181027 2 N s 105 -8.358325 5 C s
161 -5.438066 7 N py 14 -5.325827 1 O s
159 -5.260973 7 N s 175 4.930871 8 H s
196 4.929054 9 C s 252 -4.211067 11 N py
135 -3.761076 6 N pz 250 -3.725091 11 N s
Vector 110 Occ=0.000000D+00 E= 4.344293D-01
MO Center= -1.5D-01, 3.9D-02, 1.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.117663 5 C s 132 -8.914967 6 N s
196 -8.778206 9 C s 250 -8.798076 11 N s
108 -7.595242 5 C pz 159 7.606129 7 N s
101 6.748090 5 C s 223 5.828226 10 O s
252 -4.820085 11 N py 246 -4.223981 11 N s
Vector 111 Occ=0.000000D+00 E= 4.432286D-01
MO Center= -2.4D-01, 5.4D-01, 4.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.337331 5 C s 196 -7.922362 9 C s
41 -6.334316 2 N s 106 4.179018 5 C px
223 4.183253 10 O s 42 -3.382967 2 N px
108 -3.311993 5 C pz 132 2.849235 6 N s
103 -2.775421 5 C py 195 2.777960 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.542335D-01
MO Center= 6.7D-03, 2.3D-02, -1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.962473 9 C s 132 -7.020479 6 N s
101 6.169326 5 C s 223 -5.632493 10 O s
103 5.171935 5 C py 104 -4.635509 5 C pz
196 4.620216 9 C s 14 4.043946 1 O s
250 -4.052900 11 N s 252 -3.858661 11 N py
Vector 113 Occ=0.000000D+00 E= 4.704519D-01
MO Center= -1.8D-02, -9.8D-02, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.425061 7 N s 132 14.796808 6 N s
196 10.281228 9 C s 135 -7.748027 6 N pz
108 7.315469 5 C pz 41 -6.127601 2 N s
105 -5.421023 5 C s 134 4.540547 6 N py
223 -4.275532 10 O s 133 3.842514 6 N px
Vector 114 Occ=0.000000D+00 E= 4.753167D-01
MO Center= 9.7D-02, -8.4D-02, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.081847 5 C s 192 7.921054 9 C s
105 5.408221 5 C s 223 -4.822132 10 O s
14 -4.662054 1 O s 250 -3.653753 11 N s
37 -3.201720 2 N s 41 -3.044116 2 N s
219 -2.626913 10 O s 43 -2.515012 2 N py
Vector 115 Occ=0.000000D+00 E= 5.152591D-01
MO Center= -2.2D-01, -1.4D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.063144 2 N s 196 -5.772540 9 C s
14 -4.730021 1 O s 134 4.104318 6 N py
108 -3.599777 5 C pz 107 3.133906 5 C py
223 -2.981789 10 O s 132 -2.953054 6 N s
103 2.863065 5 C py 105 2.819198 5 C s
Vector 116 Occ=0.000000D+00 E= 5.285527D-01
MO Center= -3.3D-01, -4.6D-01, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.615011 5 C s 105 4.038296 5 C s
68 -2.934151 3 O s 37 -2.914118 2 N s
159 2.897107 7 N s 196 -2.617637 9 C s
44 2.582704 2 N pz 104 2.541706 5 C pz
103 -2.343497 5 C py 14 -1.798451 1 O s
Vector 117 Occ=0.000000D+00 E= 5.321745D-01
MO Center= 1.7D-02, 6.9D-01, -6.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.764315 6 N s 159 -15.708828 7 N s
105 -8.285138 5 C s 196 7.173073 9 C s
223 -6.675136 10 O s 250 4.703395 11 N s
194 4.395694 9 C py 195 -4.406123 9 C pz
135 -4.013576 6 N pz 162 -3.921554 7 N pz
Vector 118 Occ=0.000000D+00 E= 5.363190D-01
MO Center= 2.1D-01, 1.8D-01, -6.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.318446 7 N s 41 -10.501481 2 N s
132 -9.649041 6 N s 192 -8.810423 9 C s
250 7.456415 11 N s 196 -7.079145 9 C s
14 5.003429 1 O s 157 -3.912602 7 N py
248 3.787416 11 N py 105 3.752425 5 C s
Vector 119 Occ=0.000000D+00 E= 5.495886D-01
MO Center= 2.6D-01, 3.3D-01, -4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.035935 2 N s 132 -5.330510 6 N s
192 3.466546 9 C s 159 3.286665 7 N s
250 -3.285556 11 N s 135 3.028748 6 N pz
14 -2.889556 1 O s 157 2.502327 7 N py
108 -2.455276 5 C pz 195 2.435405 9 C pz
Vector 120 Occ=0.000000D+00 E= 5.778196D-01
MO Center= 8.8D-02, -1.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.993846 7 N s 132 14.589269 6 N s
101 -6.066783 5 C s 155 4.935811 7 N s
37 4.374271 2 N s 162 -4.245927 7 N pz
250 -4.096069 11 N s 135 -3.975993 6 N pz
41 3.501795 2 N s 196 3.501883 9 C s
Vector 121 Occ=0.000000D+00 E= 5.949056D-01
MO Center= 6.3D-02, -1.1D+00, 8.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.211250 1 O s 192 3.043107 9 C s
43 2.855279 2 N py 132 2.744995 6 N s
107 -2.689496 5 C py 12 2.513016 1 O py
159 -2.442714 7 N s 275 2.247497 13 H s
196 1.960080 9 C s 68 -1.849250 3 O s
Vector 122 Occ=0.000000D+00 E= 6.157238D-01
MO Center= -5.4D-03, -2.7D-01, 6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.465324 6 N s 105 -7.200165 5 C s
196 5.378585 9 C s 246 -5.327108 11 N s
41 4.746116 2 N s 104 -3.800301 5 C pz
192 3.609837 9 C s 250 -3.223252 11 N s
102 3.119777 5 C px 252 -2.986260 11 N py
Vector 123 Occ=0.000000D+00 E= 6.368269D-01
MO Center= -5.5D-01, -4.4D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.630537 6 N s 159 -7.204192 7 N s
103 -4.705740 5 C py 40 3.995725 2 N pz
68 -2.955434 3 O s 43 2.566718 2 N py
135 -2.335738 6 N pz 161 -2.342003 7 N py
134 2.307989 6 N py 14 2.046957 1 O s
Vector 124 Occ=0.000000D+00 E= 6.520373D-01
MO Center= 3.0D-01, 4.4D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.086985 2 N s 250 -5.948940 11 N s
252 -4.890215 11 N py 161 -4.572277 7 N py
68 -4.349579 3 O s 266 -4.228875 12 H s
155 -4.158509 7 N s 248 -3.475111 11 N py
175 3.083610 8 H s 246 2.916242 11 N s
Vector 125 Occ=0.000000D+00 E= 6.684720D-01
MO Center= 7.3D-02, 3.4D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.707302 6 N s 159 -12.246401 7 N s
41 -9.030446 2 N s 196 6.386585 9 C s
192 5.784375 9 C s 103 -4.084415 5 C py
105 -4.086785 5 C s 108 4.018185 5 C pz
128 3.815647 6 N s 101 -3.742472 5 C s
Vector 126 Occ=0.000000D+00 E= 6.872601D-01
MO Center= 1.8D-01, 1.9D-01, -4.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.180432 6 N s 250 -5.077011 11 N s
159 -4.342386 7 N s 155 -4.113432 7 N s
192 3.407356 9 C s 252 -2.747691 11 N py
195 2.696774 9 C pz 196 2.402945 9 C s
14 -2.387193 1 O s 39 -2.047981 2 N py
Vector 127 Occ=0.000000D+00 E= 6.950453D-01
MO Center= -1.3D-02, -5.8D-02, -1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.115822 5 C s 246 -8.113266 11 N s
196 7.031423 9 C s 159 5.998958 7 N s
41 -5.275161 2 N s 132 -5.203983 6 N s
195 4.087593 9 C pz 105 -3.538013 5 C s
108 3.521093 5 C pz 192 3.530079 9 C s
Vector 128 Occ=0.000000D+00 E= 7.108131D-01
MO Center= -4.0D-01, -7.3D-02, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.392790 6 N s 159 -11.399729 7 N s
161 3.835253 7 N py 103 -3.546813 5 C py
196 3.533833 9 C s 246 -3.366486 11 N s
105 -3.125721 5 C s 135 -2.253483 6 N pz
102 2.086059 5 C px 162 -2.026762 7 N pz
Vector 129 Occ=0.000000D+00 E= 7.401703D-01
MO Center= -2.3D-01, -9.2D-02, 7.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.723519 7 N s 132 -12.196510 6 N s
196 -5.977611 9 C s 105 5.107125 5 C s
161 -4.813735 7 N py 155 -4.768134 7 N s
250 -3.871864 11 N s 101 3.609431 5 C s
162 3.564446 7 N pz 252 -3.526503 11 N py
Vector 130 Occ=0.000000D+00 E= 7.510294D-01
MO Center= 6.4D-02, 3.8D-01, 8.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.739444 1 O s 161 -2.493534 7 N py
192 -2.258839 9 C s 250 -2.109656 11 N s
43 2.093333 2 N py 68 -1.943506 3 O s
134 1.926580 6 N py 253 -1.794305 11 N pz
105 1.725501 5 C s 107 -1.716589 5 C py
Vector 131 Occ=0.000000D+00 E= 7.568107D-01
MO Center= -2.3D-01, 4.0D-02, 6.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.046189 6 N s 159 -12.855969 7 N s
135 -5.155222 6 N pz 196 4.027274 9 C s
105 -3.103818 5 C s 162 -2.921873 7 N pz
250 -2.854901 11 N s 160 2.807073 7 N px
37 -2.759687 2 N s 108 2.738784 5 C pz
Vector 132 Occ=0.000000D+00 E= 7.679292D-01
MO Center= -2.0D-01, 5.4D-01, 3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.410434 7 N s 132 -9.196249 6 N s
135 3.996173 6 N pz 162 3.298706 7 N pz
161 -2.543229 7 N py 41 -2.455965 2 N s
155 -2.375637 7 N s 64 -2.109356 3 O s
107 -2.025190 5 C py 134 -1.928000 6 N py
Vector 133 Occ=0.000000D+00 E= 7.906193D-01
MO Center= -1.3D-02, -4.6D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.436864 9 C s 192 3.953454 9 C s
105 -3.348453 5 C s 159 3.350088 7 N s
14 -3.196161 1 O s 134 -3.083424 6 N py
37 2.700877 2 N s 103 -2.667790 5 C py
108 2.579924 5 C pz 246 -2.448966 11 N s
Vector 134 Occ=0.000000D+00 E= 7.986751D-01
MO Center= 9.1D-01, 2.1D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.646552 6 N s 192 2.111919 9 C s
220 2.004032 10 O px 101 -1.965581 5 C s
223 -1.761154 10 O s 159 -1.673087 7 N s
42 1.430453 2 N px 39 1.408817 2 N py
219 -1.378001 10 O s 197 1.366432 9 C px
Vector 135 Occ=0.000000D+00 E= 8.185604D-01
MO Center= 1.1D+00, 4.1D-01, -1.9D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.014524 9 C s 105 6.791481 5 C s
223 -5.918734 10 O s 196 -4.772763 9 C s
219 -4.688312 10 O s 104 -3.812646 5 C pz
246 -3.646300 11 N s 199 -3.623877 9 C pz
222 -3.620894 10 O pz 102 3.031786 5 C px
Vector 136 Occ=0.000000D+00 E= 8.251221D-01
MO Center= 1.8D-01, -3.2D-01, 3.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.244749 6 N s 159 -7.140180 7 N s
101 4.734678 5 C s 41 4.619256 2 N s
68 -4.054168 3 O s 135 -3.074791 6 N pz
70 2.808778 3 O py 84 2.630770 4 H s
44 2.409770 2 N pz 196 2.244825 9 C s
Vector 137 Occ=0.000000D+00 E= 8.481764D-01
MO Center= 6.3D-01, 3.2D-02, -9.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.975099 5 C s 159 -6.511607 7 N s
246 -4.865765 11 N s 37 -4.155568 2 N s
132 4.134717 6 N s 105 3.731069 5 C s
103 -2.734574 5 C py 198 2.035283 9 C py
135 -1.891647 6 N pz 44 1.726121 2 N pz
Vector 138 Occ=0.000000D+00 E= 8.515173D-01
MO Center= 4.5D-02, 4.5D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.965215 7 N s 196 -2.454481 9 C s
132 -2.413669 6 N s 107 1.712326 5 C py
41 1.540882 2 N s 105 1.377114 5 C s
108 -1.250527 5 C pz 199 -1.233867 9 C pz
223 -1.225500 10 O s 101 -1.209116 5 C s
Vector 139 Occ=0.000000D+00 E= 8.532658D-01
MO Center= 3.8D-01, -1.1D-01, -3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.126934 2 N s 132 -5.279879 6 N s
101 -4.712476 5 C s 250 4.734029 11 N s
14 -4.612806 1 O s 37 4.204133 2 N s
68 -3.725623 3 O s 196 -3.148123 9 C s
192 2.991079 9 C s 107 2.932963 5 C py
Vector 140 Occ=0.000000D+00 E= 8.873759D-01
MO Center= -3.9D-01, -4.8D-04, 8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.001551 2 N s 37 5.372412 2 N s
68 -4.716460 3 O s 105 -4.533111 5 C s
196 3.776343 9 C s 155 2.844257 7 N s
132 2.718192 6 N s 67 2.433326 3 O pz
14 -2.310447 1 O s 104 -2.186562 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.059130D-01
MO Center= 9.9D-02, 7.5D-01, -4.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.484425 6 N s 159 -8.899274 7 N s
128 -7.771199 6 N s 155 7.438300 7 N s
196 6.957157 9 C s 103 6.436395 5 C py
105 -6.296897 5 C s 192 -5.897799 9 C s
41 -5.033771 2 N s 195 -4.734644 9 C pz
Vector 142 Occ=0.000000D+00 E= 9.484739D-01
MO Center= 1.1D-01, 1.8D-02, -2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.988705 7 N s 192 -6.871859 9 C s
132 -6.491936 6 N s 246 5.366122 11 N s
37 -4.588596 2 N s 104 4.420087 5 C pz
41 -3.402261 2 N s 128 3.049339 6 N s
102 -2.864779 5 C px 156 2.866437 7 N px
Vector 143 Occ=0.000000D+00 E= 9.606045D-01
MO Center= -1.5D-01, -8.9D-01, 6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.316186 5 C s 104 -3.083309 5 C pz
249 -3.078264 11 N pz 276 2.788287 13 H s
41 -2.619883 2 N s 246 -2.621433 11 N s
14 2.293937 1 O s 250 -2.258969 11 N s
10 -2.193892 1 O s 247 2.140368 11 N px
Vector 144 Occ=0.000000D+00 E= 9.956049D-01
MO Center= 4.1D-01, -3.9D-01, -5.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.293612 5 C s 249 -7.237975 11 N pz
194 6.855858 9 C py 192 -5.927002 9 C s
247 4.153519 11 N px 128 -3.685718 6 N s
104 -3.481063 5 C pz 253 -3.123926 11 N pz
158 3.067990 7 N pz 132 -2.990468 6 N s
Vector 145 Occ=0.000000D+00 E= 1.016320D+00
MO Center= 2.8D-02, 5.9D-01, -4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.712422 2 N s 246 -4.120031 11 N s
128 3.642690 6 N s 132 -3.378836 6 N s
161 -3.339862 7 N py 155 -3.219417 7 N s
175 3.170662 8 H s 250 -3.172499 11 N s
252 -3.040299 11 N py 68 -2.801424 3 O s
Vector 146 Occ=0.000000D+00 E= 1.024842D+00
MO Center= -6.3D-02, -1.2D-01, 5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.140004 9 C s 84 -3.570130 4 H s
161 3.170111 7 N py 41 3.143578 2 N s
249 2.819093 11 N pz 101 -2.803638 5 C s
128 -2.278888 6 N s 158 2.165548 7 N pz
175 -2.140512 8 H s 71 2.079735 3 O pz
Vector 147 Occ=0.000000D+00 E= 1.048285D+00
MO Center= -1.1D-01, -3.1D-01, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.784459 2 N s 128 -4.896394 6 N s
192 4.444090 9 C s 158 3.732566 7 N pz
276 -3.124016 13 H s 156 -2.645537 7 N px
131 2.091324 6 N pz 250 -1.894569 11 N s
10 1.868168 1 O s 155 1.855668 7 N s
Vector 148 Occ=0.000000D+00 E= 1.052037D+00
MO Center= 1.8D-01, 1.4D-02, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.901564 7 N s 128 5.621478 6 N s
246 -4.944084 11 N s 132 -4.527777 6 N s
158 -4.325241 7 N pz 266 4.318441 12 H s
37 4.184373 2 N s 250 -4.002969 11 N s
41 3.715884 2 N s 194 -3.345427 9 C py
Vector 149 Occ=0.000000D+00 E= 1.072567D+00
MO Center= 3.9D-01, 2.8D-01, -8.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.725485 11 N s 250 5.340295 11 N s
155 -4.134555 7 N s 105 -4.050348 5 C s
101 -3.642296 5 C s 266 -3.509262 12 H s
175 3.359110 8 H s 159 -2.995712 7 N s
196 2.877842 9 C s 108 2.647291 5 C pz
Vector 150 Occ=0.000000D+00 E= 1.094347D+00
MO Center= -5.3D-01, -6.2D-01, 1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.529966 7 N s 132 -9.910977 6 N s
101 8.508264 5 C s 41 -6.468740 2 N s
68 6.014163 3 O s 84 -5.306101 4 H s
37 -5.109673 2 N s 135 4.891906 6 N pz
192 -4.611952 9 C s 105 4.072368 5 C s
Vector 151 Occ=0.000000D+00 E= 1.126283D+00
MO Center= -1.0D-01, 5.0D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.530587 9 C s 128 -1.820861 6 N s
37 -1.648765 2 N s 103 1.576270 5 C py
248 -1.442823 11 N py 196 -1.389684 9 C s
39 -1.380683 2 N py 108 -1.379332 5 C pz
64 1.370500 3 O s 105 1.281571 5 C s
Vector 152 Occ=0.000000D+00 E= 1.157463D+00
MO Center= 3.1D-01, 6.3D-01, -7.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.373304 6 N s 159 -5.484912 7 N s
14 4.735171 1 O s 175 -3.996795 8 H s
161 3.088891 7 N py 219 -2.949161 10 O s
250 2.905748 11 N s 155 2.797575 7 N s
43 2.645910 2 N py 41 -2.566524 2 N s
Vector 153 Occ=0.000000D+00 E= 1.215393D+00
MO Center= 5.6D-03, -6.5D-02, -9.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.700224 9 C py 248 4.641994 11 N py
43 -4.145390 2 N py 68 3.832750 3 O s
41 -3.491683 2 N s 14 -3.371462 1 O s
250 3.344097 11 N s 246 3.272331 11 N s
252 2.881457 11 N py 157 2.714064 7 N py
Vector 154 Occ=0.000000D+00 E= 1.229289D+00
MO Center= -8.5D-02, -8.1D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.939822 1 O s 132 6.971875 6 N s
159 -6.907175 7 N s 41 -6.745887 2 N s
101 -3.675729 5 C s 196 3.553487 9 C s
10 -3.363706 1 O s 108 3.068486 5 C pz
276 -2.792345 13 H s 105 -2.564119 5 C s
Vector 155 Occ=0.000000D+00 E= 1.242720D+00
MO Center= -1.5D-01, -3.2D-02, 3.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.606261 2 N s 68 -7.077516 3 O s
14 -5.825592 1 O s 159 5.151314 7 N s
132 -4.997544 6 N s 196 -4.280058 9 C s
108 -3.988031 5 C pz 44 3.354549 2 N pz
10 2.465913 1 O s 105 2.382378 5 C s
Vector 156 Occ=0.000000D+00 E= 1.251440D+00
MO Center= -6.6D-02, -9.0D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -6.420496 9 C s 14 6.043305 1 O s
41 -4.836916 2 N s 248 2.954117 11 N py
43 2.469925 2 N py 42 -2.001986 2 N px
266 1.994501 12 H s 246 1.907121 11 N s
40 -1.884134 2 N pz 159 -1.682108 7 N s
Vector 157 Occ=0.000000D+00 E= 1.272825D+00
MO Center= -5.8D-01, -7.8D-02, 1.2D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.628902 3 O s 159 -6.569481 7 N s
132 6.451218 6 N s 14 -6.021847 1 O s
64 -5.112481 3 O s 37 4.182467 2 N s
101 -3.909922 5 C s 43 -3.464753 2 N py
44 -3.350455 2 N pz 135 -2.714817 6 N pz
Vector 158 Occ=0.000000D+00 E= 1.280458D+00
MO Center= 1.1D-01, 5.1D-01, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.740723 9 C s 101 3.172137 5 C s
155 -2.951336 7 N s 68 2.818744 3 O s
219 -2.752629 10 O s 157 2.666420 7 N py
246 -2.511509 11 N s 104 -2.224562 5 C pz
196 2.150781 9 C s 14 -2.063746 1 O s
Vector 159 Occ=0.000000D+00 E= 1.311230D+00
MO Center= 4.8D-02, 6.1D-01, -3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.102014 7 N s 105 6.655765 5 C s
132 -6.634382 6 N s 196 -6.428868 9 C s
195 4.426057 9 C pz 157 4.017678 7 N py
175 -3.915399 8 H s 108 -3.808001 5 C pz
135 3.778913 6 N pz 155 -3.680504 7 N s
Vector 160 Occ=0.000000D+00 E= 1.321060D+00
MO Center= -1.1D-01, -3.7D-01, 5.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.777206 2 N s 14 -6.513078 1 O s
192 4.708497 9 C s 37 4.089771 2 N s
104 -4.058001 5 C pz 68 -3.989232 3 O s
246 -3.967868 11 N s 248 -3.264582 11 N py
250 -2.995566 11 N s 105 -2.883163 5 C s
Vector 161 Occ=0.000000D+00 E= 1.345267D+00
MO Center= 1.5D-01, 2.6D-01, -4.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.946064 9 C s 219 -5.654140 10 O s
37 4.991918 2 N s 103 3.536994 5 C py
41 3.135772 2 N s 101 -2.923134 5 C s
195 -2.839396 9 C pz 104 -2.660259 5 C pz
128 -2.332379 6 N s 107 2.203736 5 C py
Vector 162 Occ=0.000000D+00 E= 1.363751D+00
MO Center= 8.3D-03, -1.8D-01, 1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.114990 5 C s 37 -6.453335 2 N s
41 -5.344679 2 N s 219 4.717690 10 O s
40 4.239314 2 N pz 103 -3.902669 5 C py
192 -3.841756 9 C s 195 3.703460 9 C pz
246 -3.716497 11 N s 105 3.107778 5 C s
Vector 163 Occ=0.000000D+00 E= 1.389303D+00
MO Center= -4.1D-01, -3.5D-01, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.958568 5 C s 37 -6.352564 2 N s
41 -6.184089 2 N s 128 -4.252139 6 N s
105 3.405819 5 C s 159 3.187490 7 N s
132 -2.888300 6 N s 14 2.491946 1 O s
40 2.374572 2 N pz 38 -2.296583 2 N px
Vector 164 Occ=0.000000D+00 E= 1.402217D+00
MO Center= 4.6D-01, -5.1D-02, -6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.409238 5 C pz 101 -4.784807 5 C s
249 4.261644 11 N pz 14 -4.152433 1 O s
250 4.169276 11 N s 102 -3.997376 5 C px
37 -3.951411 2 N s 247 -3.795696 11 N px
248 3.516285 11 N py 246 3.402706 11 N s
Vector 165 Occ=0.000000D+00 E= 1.411947D+00
MO Center= -1.7D-01, -1.1D-01, 4.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.525575 5 C s 128 -7.063028 6 N s
37 -6.771232 2 N s 192 4.966654 9 C s
219 -4.208218 10 O s 157 -3.955880 7 N py
158 3.574914 7 N pz 14 -3.263472 1 O s
39 -3.250998 2 N py 246 -3.063800 11 N s
Vector 166 Occ=0.000000D+00 E= 1.449083D+00
MO Center= -2.3D-01, -3.3D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.634404 9 C s 246 -5.395560 11 N s
132 4.795628 6 N s 37 4.513572 2 N s
159 -3.629713 7 N s 219 -3.338156 10 O s
104 -2.740530 5 C pz 102 2.330321 5 C px
196 2.013054 9 C s 130 -1.770951 6 N py
Vector 167 Occ=0.000000D+00 E= 1.501784D+00
MO Center= 5.2D-01, 4.3D-01, -9.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.712446 2 N s 195 3.610654 9 C pz
196 -2.977954 9 C s 219 2.604048 10 O s
68 -2.414600 3 O s 105 2.389894 5 C s
108 -2.288185 5 C pz 223 2.246627 10 O s
248 -2.225518 11 N py 250 -2.005687 11 N s
Vector 168 Occ=0.000000D+00 E= 1.531354D+00
MO Center= -1.0D-01, 3.2D-01, 6.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.723857 6 N s 155 -7.473077 7 N s
159 6.684467 7 N s 41 -6.122751 2 N s
37 -4.748637 2 N s 131 -4.200798 6 N pz
132 -4.138484 6 N s 103 -3.978026 5 C py
248 3.841135 11 N py 265 3.855070 12 H s
Vector 169 Occ=0.000000D+00 E= 1.577623D+00
MO Center= -2.4D-03, 1.9D-01, -1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.277361 6 N s 101 -5.946343 5 C s
132 5.820145 6 N s 103 -4.672998 5 C py
159 -4.389427 7 N s 195 3.577742 9 C pz
155 -3.408376 7 N s 130 -3.377218 6 N py
41 2.877848 2 N s 193 -2.638652 9 C px
Vector 170 Occ=0.000000D+00 E= 1.600497D+00
MO Center= 2.9D-01, 4.0D-01, -6.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.075054 11 N s 192 10.966009 9 C s
101 9.959462 5 C s 155 -6.542654 7 N s
37 -3.758171 2 N s 41 -3.591903 2 N s
132 3.365917 6 N s 252 -3.205647 11 N py
195 3.076333 9 C pz 159 -2.769805 7 N s
Vector 171 Occ=0.000000D+00 E= 1.627945D+00
MO Center= -1.0D-01, 1.5D-02, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.690686 7 N s 155 -11.042092 7 N s
132 -10.542690 6 N s 128 7.974176 6 N s
192 5.577948 9 C s 246 -5.043269 11 N s
195 4.907570 9 C pz 158 -4.302919 7 N pz
135 4.200270 6 N pz 250 -4.086855 11 N s
Vector 172 Occ=0.000000D+00 E= 1.642251D+00
MO Center= 9.5D-02, 2.4D-01, -3.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.891695 7 N s 155 -9.432747 7 N s
246 9.328090 11 N s 132 -8.739633 6 N s
128 6.659306 6 N s 101 -5.029318 5 C s
265 -3.851199 12 H s 192 -3.651357 9 C s
131 -3.417926 6 N pz 162 3.309913 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.668278D+00
MO Center= -3.9D-01, -3.7D-01, 7.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.663347 6 N s 132 5.569647 6 N s
101 -4.307021 5 C s 159 -4.259532 7 N s
155 -4.096450 7 N s 103 -3.478432 5 C py
250 -2.858714 11 N s 130 -2.814509 6 N py
192 2.739285 9 C s 246 -2.633966 11 N s
Vector 174 Occ=0.000000D+00 E= 1.725648D+00
MO Center= 7.2D-02, 6.3D-01, -4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.274761 11 N s 155 -4.683156 7 N s
174 3.854653 8 H s 192 -3.834592 9 C s
196 -3.656116 9 C s 161 -3.581265 7 N py
128 3.018146 6 N s 195 -2.810913 9 C pz
157 -2.793184 7 N py 101 -2.774847 5 C s
Vector 175 Occ=0.000000D+00 E= 1.748658D+00
MO Center= -3.6D-01, -6.3D-01, 8.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.005548 11 N s 192 -3.521908 9 C s
128 -3.403775 6 N s 103 3.248526 5 C py
155 3.196398 7 N s 195 -2.303952 9 C pz
250 1.898573 11 N s 193 1.681328 9 C px
134 1.565290 6 N py 41 1.497706 2 N s
Vector 176 Occ=0.000000D+00 E= 1.769750D+00
MO Center= 9.9D-01, 7.1D-01, -1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.030337 11 N s 128 -1.435064 6 N s
195 -1.316757 9 C pz 155 1.276973 7 N s
207 -1.202221 9 C d 0 101 -1.184879 5 C s
192 -1.102747 9 C s 193 1.081516 9 C px
158 1.055547 7 N pz 220 -1.037353 10 O px
Vector 177 Occ=0.000000D+00 E= 1.824183D+00
MO Center= -1.2D-01, -3.0D-01, 4.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.754583 2 N s 155 3.820696 7 N s
174 -3.635855 8 H s 103 3.167948 5 C py
108 -3.071747 5 C pz 104 -2.637997 5 C pz
40 -2.502661 2 N pz 196 -2.403199 9 C s
107 2.193313 5 C py 246 -2.118570 11 N s
Vector 178 Occ=0.000000D+00 E= 1.868722D+00
MO Center= 6.2D-02, -1.3D-01, 7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.020163 5 C s 250 -4.704047 11 N s
128 -3.742987 6 N s 105 2.958284 5 C s
265 -2.956969 12 H s 248 -2.771867 11 N py
275 2.568022 13 H s 195 2.495151 9 C pz
219 2.262420 10 O s 246 -2.260287 11 N s
Vector 179 Occ=0.000000D+00 E= 1.904710D+00
MO Center= -1.1D-01, -1.3D+00, 8.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.230144 1 O s 275 -6.056536 13 H s
41 5.787528 2 N s 11 -3.133161 1 O px
246 3.109710 11 N s 265 -2.827374 12 H s
39 2.399002 2 N py 108 -2.015883 5 C pz
282 -1.958524 13 H py 250 -1.818194 11 N s
Vector 180 Occ=0.000000D+00 E= 1.923039D+00
MO Center= -2.4D-01, -8.5D-01, 9.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.929325 11 N s 64 -3.826949 3 O s
39 3.647978 2 N py 128 3.583328 6 N s
10 3.259904 1 O s 83 3.156725 4 H s
265 3.049828 12 H s 101 -2.526288 5 C s
12 2.386338 1 O py 105 -1.882166 5 C s
Vector 181 Occ=0.000000D+00 E= 1.973232D+00
MO Center= -8.0D-01, -1.5D-01, 1.7D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.703347 4 H s 64 -5.819358 3 O s
67 -2.882007 3 O pz 132 2.895455 6 N s
66 2.851390 3 O py 41 2.562588 2 N s
159 -2.445615 7 N s 250 -2.323520 11 N s
91 -2.073721 4 H pz 90 2.014164 4 H py
Vector 182 Occ=0.000000D+00 E= 2.045069D+00
MO Center= -5.9D-01, -7.5D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.533419 2 N s 64 -6.063333 3 O s
159 -5.641858 7 N s 132 5.328683 6 N s
101 -4.113874 5 C s 105 -3.445424 5 C s
196 3.355051 9 C s 41 -3.226295 2 N s
108 2.674214 5 C pz 250 2.368716 11 N s
Vector 183 Occ=0.000000D+00 E= 2.068942D+00
MO Center= -5.1D-01, -9.4D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.528338 2 N s 10 -5.129227 1 O s
64 -4.688422 3 O s 196 3.046561 9 C s
101 -3.019414 5 C s 66 2.777211 3 O py
103 2.606714 5 C py 83 2.549006 4 H s
105 -2.550017 5 C s 41 -2.172864 2 N s
Vector 184 Occ=0.000000D+00 E= 2.149516D+00
MO Center= 1.8D-01, 2.3D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.315989 6 N s 68 2.221948 3 O s
10 2.028733 1 O s 249 -1.988632 11 N pz
128 -1.879953 6 N s 159 -1.814964 7 N s
41 -1.792091 2 N s 115 1.655490 5 C d -1
174 1.618727 8 H s 195 -1.621874 9 C pz
Vector 185 Occ=0.000000D+00 E= 2.179522D+00
MO Center= 4.8D-01, 3.0D-02, -7.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.843112 7 N s 196 2.263106 9 C s
132 2.117817 6 N s 246 -2.083364 11 N s
159 -2.066616 7 N s 68 1.702953 3 O s
206 -1.689191 9 C d -1 105 -1.533533 5 C s
221 -1.534179 10 O py 10 1.514606 1 O s
Vector 186 Occ=0.000000D+00 E= 2.268552D+00
MO Center= 1.4D+00, 7.5D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.948529 9 C s 219 -9.927915 10 O s
195 -4.776848 9 C pz 223 -4.684366 10 O s
222 -4.621705 10 O pz 159 -3.475321 7 N s
104 -3.354386 5 C pz 37 3.069021 2 N s
132 3.078036 6 N s 128 -3.023819 6 N s
Vector 187 Occ=0.000000D+00 E= 2.365092D+00
MO Center= -4.7D-01, -6.4D-01, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.165626 2 N s 68 -2.750194 3 O s
108 -2.113540 5 C pz 43 1.616500 2 N py
44 1.359703 2 N pz 196 -1.345552 9 C s
104 -1.167181 5 C pz 82 -0.980452 4 H s
64 0.953956 3 O s 250 -0.957960 11 N s
Vector 188 Occ=0.000000D+00 E= 2.382579D+00
MO Center= 7.6D-02, 6.0D-03, -1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.956413 2 N s 68 -1.853392 3 O s
108 -1.342212 5 C pz 196 -1.256315 9 C s
43 1.231892 2 N py 159 1.223888 7 N s
128 1.193843 6 N s 132 -1.142954 6 N s
106 1.060513 5 C px 189 -1.045629 9 C px
Vector 189 Occ=0.000000D+00 E= 2.441265D+00
MO Center= -5.2D-01, -1.4D+00, 1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.087371 2 N s 14 3.726926 1 O s
159 -3.100019 7 N s 250 2.341165 11 N s
155 2.265067 7 N s 128 -2.233427 6 N s
43 1.912734 2 N py 275 -1.857194 13 H s
83 -1.847347 4 H s 192 -1.845257 9 C s
Vector 190 Occ=0.000000D+00 E= 2.462422D+00
MO Center= 9.1D-02, -2.8D-01, -8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.215551 2 N s 14 -2.517170 1 O s
37 2.065316 2 N s 68 -1.799898 3 O s
44 1.489268 2 N pz 98 1.220230 5 C px
192 1.146941 9 C s 275 1.119726 13 H s
250 -1.051335 11 N s 42 1.010334 2 N px
Vector 191 Occ=0.000000D+00 E= 2.591102D+00
MO Center= 4.2D-01, 5.9D-01, -9.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.499185 12 H s 248 4.219848 11 N py
159 -3.835833 7 N s 101 -3.772523 5 C s
105 -3.766251 5 C s 132 3.774181 6 N s
174 -3.686954 8 H s 157 3.528115 7 N py
250 2.839247 11 N s 128 1.985149 6 N s
Vector 192 Occ=0.000000D+00 E= 2.761116D+00
MO Center= 2.2D-01, 9.0D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.345381 7 N s 132 -6.588010 6 N s
250 6.370338 11 N s 192 -5.453396 9 C s
174 4.389291 8 H s 157 -4.288044 7 N py
246 4.171277 11 N s 248 3.135472 11 N py
101 -2.953317 5 C s 196 -2.821181 9 C s
Vector 193 Occ=0.000000D+00 E= 2.838424D+00
MO Center= 4.9D-01, 4.3D-01, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.733834 11 N s 41 -1.444180 2 N s
68 1.283961 3 O s 105 -1.049605 5 C s
159 1.025485 7 N s 108 0.921143 5 C pz
128 -0.859393 6 N s 196 0.802373 9 C s
132 -0.721814 6 N s 106 -0.650798 5 C px
Vector 194 Occ=0.000000D+00 E= 2.861756D+00
MO Center= 4.4D-01, 5.1D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.488850 7 N s 246 3.261744 11 N s
132 -3.231968 6 N s 192 -3.099287 9 C s
250 -2.467624 11 N s 219 2.118203 10 O s
155 -1.883759 7 N s 196 -1.835062 9 C s
105 1.818048 5 C s 128 1.522002 6 N s
Vector 195 Occ=0.000000D+00 E= 2.890773D+00
MO Center= 4.6D-01, 2.9D-01, -8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.843181 2 N s 250 -1.413026 11 N s
103 1.334947 5 C py 132 -1.286877 6 N s
40 -1.266642 2 N pz 64 1.183210 3 O s
108 -1.147865 5 C pz 105 1.051936 5 C s
196 -1.024581 9 C s 104 -0.882725 5 C pz
Vector 196 Occ=0.000000D+00 E= 2.921921D+00
MO Center= 2.2D-01, 1.2D-01, -4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.002677 7 N s 128 -1.711740 6 N s
246 -1.432468 11 N s 192 1.305540 9 C s
250 1.009135 11 N s 68 -0.998828 3 O s
64 -0.911994 3 O s 41 0.857067 2 N s
37 0.808007 2 N s 219 -0.744611 10 O s
Vector 197 Occ=0.000000D+00 E= 2.931693D+00
MO Center= 2.5D-01, 1.2D-02, -4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.474792 5 C s 250 2.295776 11 N s
105 -2.191352 5 C s 37 -2.154668 2 N s
246 -2.084144 11 N s 128 -2.020267 6 N s
155 1.884315 7 N s 223 -1.629115 10 O s
265 1.581095 12 H s 159 -1.412458 7 N s
Vector 198 Occ=0.000000D+00 E= 2.993740D+00
MO Center= 2.6D-01, 6.9D-01, -7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.469047 7 N s 128 -3.882085 6 N s
103 2.644972 5 C py 37 2.376972 2 N s
190 -1.930218 9 C py 130 1.842545 6 N py
99 1.667483 5 C py 132 -1.659462 6 N s
174 -1.620099 8 H s 249 1.520437 11 N pz
Vector 199 Occ=0.000000D+00 E= 3.024612D+00
MO Center= 2.7D-01, 2.1D-01, -5.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.224601 3 O s 159 -1.216223 7 N s
40 -1.134400 2 N pz 132 1.082664 6 N s
10 1.070850 1 O s 37 -0.952073 2 N s
41 0.808345 2 N s 104 -0.786263 5 C pz
66 -0.665713 3 O py 202 -0.643558 9 C d 0
Vector 200 Occ=0.000000D+00 E= 3.073096D+00
MO Center= 6.4D-01, 4.7D-01, -1.2D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.114067 7 N s 157 -2.097929 7 N py
194 -1.873770 9 C py 192 -1.617796 9 C s
206 -1.517532 9 C d -1 105 -1.462928 5 C s
193 1.450659 9 C px 195 -1.361024 9 C pz
196 1.246129 9 C s 205 1.136109 9 C d -2
Vector 201 Occ=0.000000D+00 E= 3.091467D+00
MO Center= 2.9D-01, -2.0D-02, -4.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.231605 6 N s 159 -4.167500 7 N s
250 3.444276 11 N s 101 -3.077467 5 C s
265 2.738052 12 H s 248 2.674573 11 N py
128 2.638051 6 N s 192 -2.102999 9 C s
103 -1.607665 5 C py 99 -1.545512 5 C py
Vector 202 Occ=0.000000D+00 E= 3.117088D+00
MO Center= 1.8D-01, 1.2D-01, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.224934 5 C s 192 -3.470606 9 C s
249 -3.099532 11 N pz 104 -2.388874 5 C pz
246 -2.311801 11 N s 41 -2.139926 2 N s
247 2.040625 11 N px 102 1.603906 5 C px
196 1.535156 9 C s 159 -1.267782 7 N s
Vector 203 Occ=0.000000D+00 E= 3.181993D+00
MO Center= -4.8D-02, 1.6D+00, -7.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.888409 7 N px 159 0.814510 7 N s
37 0.774506 2 N s 148 -0.712620 7 N px
246 -0.649371 11 N s 154 0.547672 7 N pz
250 -0.541965 11 N s 14 -0.526664 1 O s
135 0.503572 6 N pz 131 -0.480765 6 N pz
Vector 204 Occ=0.000000D+00 E= 3.202148D+00
MO Center= -4.9D-03, 1.4D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.988944 11 N s 250 3.603631 11 N s
101 -3.563300 5 C s 159 -3.489625 7 N s
248 3.263015 11 N py 132 3.052174 6 N s
105 -2.716742 5 C s 104 2.631579 5 C pz
37 -2.014876 2 N s 108 2.021539 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.227281D+00
MO Center= 1.7D-03, 5.8D-02, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.753081 2 N s 41 -3.407292 2 N s
132 3.152957 6 N s 250 3.164638 11 N s
248 3.043277 11 N py 155 2.390302 7 N s
128 -2.246678 6 N s 105 -2.226658 5 C s
196 2.236084 9 C s 161 1.988632 7 N py
Vector 206 Occ=0.000000D+00 E= 3.283624D+00
MO Center= 3.8D-01, 2.0D-01, -7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.508080 11 N s 219 -3.825196 10 O s
195 -2.801781 9 C pz 37 -2.506438 2 N s
191 -2.429262 9 C pz 155 2.358608 7 N s
248 2.272294 11 N py 193 1.621276 9 C px
222 -1.451565 10 O pz 100 1.391090 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.326347D+00
MO Center= 6.7D-01, -6.1D-01, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.629930 2 N s 246 -1.202904 11 N s
250 -1.022315 11 N s 68 -0.822819 3 O s
243 -0.781663 11 N px 248 -0.757635 11 N py
195 0.750787 9 C pz 219 0.694888 10 O s
101 0.651945 5 C s 268 -0.645790 12 H px
Vector 208 Occ=0.000000D+00 E= 3.387309D+00
MO Center= -7.5D-01, -9.1D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.524552 2 N s 101 2.101602 5 C s
37 -1.881047 2 N s 105 1.773541 5 C s
196 -1.702716 9 C s 14 -1.606069 1 O s
40 1.244018 2 N pz 250 -1.230143 11 N s
103 -1.154393 5 C py 68 -1.117437 3 O s
Vector 209 Occ=0.000000D+00 E= 3.408806D+00
MO Center= -6.5D-01, -1.9D+00, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.331750 2 N s 101 -0.963985 5 C s
105 -0.968037 5 C s 280 -0.834998 13 H pz
159 -0.797883 7 N s 223 -0.782290 10 O s
196 0.773274 9 C s 246 0.757348 11 N s
42 0.726173 2 N px 132 0.715782 6 N s
Vector 210 Occ=0.000000D+00 E= 3.416710D+00
MO Center= -4.2D-01, 9.6D-01, 1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.982540 7 N s 132 -1.740058 6 N s
43 0.915143 2 N py 135 0.849269 6 N pz
41 0.833208 2 N s 125 0.821294 6 N px
68 -0.753066 3 O s 108 -0.663927 5 C pz
121 -0.636125 6 N px 127 0.611159 6 N pz
Vector 211 Occ=0.000000D+00 E= 3.454837D+00
MO Center= -6.4D-01, -4.9D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.660288 2 N s 68 -1.253512 3 O s
43 1.092897 2 N py 34 -0.955350 2 N px
101 -0.871167 5 C s 106 0.727786 5 C px
30 0.703768 2 N px 39 0.666212 2 N py
40 0.637608 2 N pz 86 0.613633 4 H px
Vector 212 Occ=0.000000D+00 E= 3.482351D+00
MO Center= 2.5D-01, 7.7D-01, -7.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.806613 6 N s 192 2.102718 9 C s
175 -2.016802 8 H s 161 1.908979 7 N py
266 1.597787 12 H s 252 1.453792 11 N py
157 1.378731 7 N py 219 -1.378301 10 O s
159 -1.269880 7 N s 208 1.178297 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.543651D+00
MO Center= -2.7D-01, -6.4D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.101209 5 C pz 105 1.041886 5 C s
159 0.990623 7 N s 249 0.963460 11 N pz
175 -0.836893 8 H s 132 -0.763655 6 N s
247 -0.751269 11 N px 43 0.738228 2 N py
115 -0.735306 5 C d -1 68 -0.657438 3 O s
Vector 214 Occ=0.000000D+00 E= 3.567712D+00
MO Center= -9.6D-02, 6.2D-01, -3.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.874004 7 N s 132 -1.597368 6 N s
196 -0.860491 9 C s 250 0.811864 11 N s
102 -0.799451 5 C px 249 0.760031 11 N pz
152 0.748568 7 N px 105 0.712206 5 C s
156 -0.665886 7 N px 104 0.657109 5 C pz
Vector 215 Occ=0.000000D+00 E= 3.579611D+00
MO Center= -3.9D-01, -6.4D-01, 9.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.131949 2 N s 159 -2.103158 7 N s
41 -2.032735 2 N s 132 1.708825 6 N s
249 -1.603514 11 N pz 104 -1.378037 5 C pz
219 -1.270474 10 O s 115 1.162618 5 C d -1
155 1.142618 7 N s 102 0.959648 5 C px
Vector 216 Occ=0.000000D+00 E= 3.618847D+00
MO Center= 2.7D-01, -4.6D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.518524 6 N s 159 -2.384419 7 N s
37 2.264685 2 N s 105 -1.677458 5 C s
246 -1.537901 11 N s 247 1.472493 11 N px
196 1.418366 9 C s 104 -1.312844 5 C pz
155 1.219725 7 N s 14 -1.112329 1 O s
Vector 217 Occ=0.000000D+00 E= 3.632383D+00
MO Center= 4.7D-02, -1.1D-01, 7.8D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.766826 2 N s 246 -1.868823 11 N s
192 1.512892 9 C s 105 -1.472453 5 C s
132 1.314615 6 N s 196 1.302477 9 C s
155 1.286374 7 N s 104 -1.273628 5 C pz
102 1.143454 5 C px 248 -1.116824 11 N py
Vector 218 Occ=0.000000D+00 E= 3.678166D+00
MO Center= 1.5D-01, -2.1D-02, -2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.120922 5 C s 155 -2.959194 7 N s
192 2.781812 9 C s 37 -2.293988 2 N s
266 -2.253855 12 H s 41 -1.636817 2 N s
128 1.607496 6 N s 246 -1.536051 11 N s
158 -1.251408 7 N pz 252 -1.252712 11 N py
Vector 219 Occ=0.000000D+00 E= 3.695297D+00
MO Center= -1.3D-01, 5.5D-01, -4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.872943 2 N s 159 -2.873631 7 N s
196 2.166802 9 C s 246 -2.068624 11 N s
105 -1.718690 5 C s 101 -1.610368 5 C s
104 -1.581968 5 C pz 192 1.516677 9 C s
155 -1.490783 7 N s 132 1.422490 6 N s
Vector 220 Occ=0.000000D+00 E= 3.749245D+00
MO Center= -7.2D-01, -1.0D+00, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.916493 11 N s 192 -2.453717 9 C s
84 2.065520 4 H s 101 -2.026180 5 C s
155 1.794063 7 N s 14 1.736129 1 O s
68 -1.672001 3 O s 276 -1.574395 13 H s
159 -1.415505 7 N s 157 -1.282272 7 N py
Vector 221 Occ=0.000000D+00 E= 3.797690D+00
MO Center= -7.5D-01, -1.4D+00, 1.7D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.059535 7 N s 101 2.529952 5 C s
84 -2.375807 4 H s 276 -2.242526 13 H s
132 -2.164548 6 N s 68 1.953154 3 O s
192 1.923094 9 C s 14 1.637696 1 O s
135 1.583843 6 N pz 246 -1.299861 11 N s
Vector 222 Occ=0.000000D+00 E= 3.829689D+00
MO Center= 2.7D-01, 8.1D-01, -8.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.324802 9 C s 101 2.842159 5 C s
248 -2.596034 11 N py 246 -2.501887 11 N s
159 -2.298901 7 N s 128 -2.016990 6 N s
196 1.875929 9 C s 157 1.863187 7 N py
132 1.723890 6 N s 250 -1.594081 11 N s
Vector 223 Occ=0.000000D+00 E= 3.841063D+00
MO Center= 6.1D-01, -3.7D-01, -7.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.343826 5 C s 159 4.241897 7 N s
132 -4.173752 6 N s 105 3.296976 5 C s
249 -2.678750 11 N pz 196 -2.612243 9 C s
103 -1.927390 5 C py 194 1.837725 9 C py
247 1.680917 11 N px 158 1.547242 7 N pz
Vector 224 Occ=0.000000D+00 E= 3.891844D+00
MO Center= -5.2D-01, -4.6D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.645016 6 N s 246 -2.981655 11 N s
250 -2.480062 11 N s 159 -2.265129 7 N s
128 2.209384 6 N s 192 2.179915 9 C s
155 -2.133756 7 N s 10 -1.701520 1 O s
101 1.706917 5 C s 196 1.697451 9 C s
Vector 225 Occ=0.000000D+00 E= 4.085818D+00
MO Center= -3.3D-01, 8.2D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.534702 6 N s 101 -2.797582 5 C s
41 1.849616 2 N s 155 -1.392576 7 N s
126 -1.141971 6 N py 105 -1.061150 5 C s
36 -1.028196 2 N pz 246 -1.017242 11 N s
158 -0.985608 7 N pz 10 0.930571 1 O s
Vector 226 Occ=0.000000D+00 E= 4.264908D+00
MO Center= -3.6D-01, 2.5D-01, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.992795 6 N s 159 5.901709 7 N s
132 -4.586692 6 N s 155 -4.208349 7 N s
158 -1.914956 7 N pz 192 1.770267 9 C s
37 -1.711197 2 N s 131 -1.540389 6 N pz
99 -1.510099 5 C py 135 1.496858 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.331417D+00
MO Center= 2.5D-01, 7.0D-01, -7.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.306555 6 N s 159 2.288217 7 N s
155 -2.240861 7 N s 192 2.240381 9 C s
101 -2.227760 5 C s 37 2.171784 2 N s
219 -1.911923 10 O s 196 -1.896381 9 C s
105 1.688513 5 C s 174 1.385159 8 H s
Vector 228 Occ=0.000000D+00 E= 4.347494D+00
MO Center= -1.6D-01, 1.4D+00, -5.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.128964 7 N s 132 -1.731652 6 N s
37 0.904797 2 N s 135 0.794278 6 N pz
165 0.677007 7 N d 0 192 0.666081 9 C s
196 -0.656656 9 C s 105 0.567398 5 C s
101 -0.550560 5 C s 138 -0.552861 6 N d 0
Vector 229 Occ=0.000000D+00 E= 4.376527D+00
MO Center= -1.5D-01, 7.1D-01, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.645345 5 C s 37 -2.070515 2 N s
246 -1.789311 11 N s 132 -1.730898 6 N s
192 1.549974 9 C s 128 -1.375769 6 N s
158 1.338584 7 N pz 194 1.112809 9 C py
14 -1.028299 1 O s 131 1.012266 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.422726D+00
MO Center= -2.8D-01, 1.2D+00, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.833799 5 C s 37 -1.387221 2 N s
41 -1.252349 2 N s 132 -0.836865 6 N s
68 0.792238 3 O s 250 0.700107 11 N s
40 0.638341 2 N pz 103 -0.592260 5 C py
104 0.560015 5 C pz 137 -0.534722 6 N d -1
Vector 231 Occ=0.000000D+00 E= 4.466174D+00
MO Center= 1.1D-01, 1.8D-01, -3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.206504 7 N s 132 -0.913068 6 N s
256 -0.633161 11 N d 0 40 0.613530 2 N pz
64 -0.535954 3 O s 135 0.453985 6 N pz
138 -0.451455 6 N d 0 261 0.436214 11 N d 0
143 0.385766 6 N d 0 37 0.357541 2 N s
Vector 232 Occ=0.000000D+00 E= 4.524925D+00
MO Center= -2.6D-01, 2.0D-01, 3.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.710642 5 C s 128 -2.555908 6 N s
246 -1.728062 11 N s 155 1.293558 7 N s
250 -1.285307 11 N s 159 -1.273104 7 N s
41 0.975984 2 N s 104 -0.864997 5 C pz
64 0.776929 3 O s 103 0.778668 5 C py
Vector 233 Occ=0.000000D+00 E= 4.527289D+00
MO Center= -2.0D-01, 3.6D-01, 6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.871310 6 N s 39 -1.029133 2 N py
101 -1.025783 5 C s 155 -0.896251 7 N s
10 -0.872539 1 O s 41 -0.841463 2 N s
64 0.741882 3 O s 14 0.688971 1 O s
246 0.667024 11 N s 50 -0.585761 2 N d -2
Vector 234 Occ=0.000000D+00 E= 4.543341D+00
MO Center= -1.2D-02, 7.6D-01, -3.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.692594 5 C s 128 -3.086521 6 N s
246 -1.178508 11 N s 155 1.132766 7 N s
252 -1.005968 11 N py 103 0.964027 5 C py
130 0.813248 6 N py 37 -0.753685 2 N s
131 0.726548 6 N pz 250 -0.722420 11 N s
Vector 235 Occ=0.000000D+00 E= 4.564728D+00
MO Center= -2.7D-01, -3.1D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.754731 6 N s 159 -1.046127 7 N s
103 -0.983832 5 C py 132 0.945077 6 N s
155 -0.937868 7 N s 64 -0.882149 3 O s
14 -0.832757 1 O s 61 -0.799892 3 O px
43 -0.679956 2 N py 42 0.658217 2 N px
Vector 236 Occ=0.000000D+00 E= 4.590735D+00
MO Center= -6.1D-02, -2.6D-02, -2.2D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.573221 5 C s 128 -2.766409 6 N s
41 -2.615463 2 N s 105 2.438209 5 C s
37 -2.275677 2 N s 246 -2.146264 11 N s
155 1.670323 7 N s 39 -1.343048 2 N py
40 1.307981 2 N pz 250 -1.285752 11 N s
Vector 237 Occ=0.000000D+00 E= 4.608343D+00
MO Center= -2.5D-01, -3.3D-01, 7.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.766989 5 C s 246 -1.691087 11 N s
41 1.643544 2 N s 105 1.629917 5 C s
196 -1.565290 9 C s 128 -1.477681 6 N s
155 1.440886 7 N s 108 -1.220672 5 C pz
37 -1.199906 2 N s 44 1.153767 2 N pz
Vector 238 Occ=0.000000D+00 E= 4.617870D+00
MO Center= 1.4D-01, 4.4D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.042486 6 N s 159 -3.742472 7 N s
155 2.458507 7 N s 130 -1.752502 6 N py
101 -1.575603 5 C s 135 -1.549928 6 N pz
246 -1.420702 11 N s 134 1.382779 6 N py
131 1.364242 6 N pz 158 1.266249 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.647014D+00
MO Center= 6.4D-01, 2.2D-01, -1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.030460 2 N s 101 -2.060775 5 C s
105 -0.942234 5 C s 216 -0.917310 10 O px
39 0.906872 2 N py 14 -0.851881 1 O s
159 -0.836771 7 N s 10 0.805385 1 O s
68 -0.756417 3 O s 212 0.730830 10 O px
Vector 240 Occ=0.000000D+00 E= 4.686436D+00
MO Center= -3.1D-01, 7.3D-01, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.228242 6 N s 159 -3.232355 7 N s
155 -1.899537 7 N s 41 -1.880238 2 N s
192 1.669859 9 C s 37 -1.610784 2 N s
103 -1.361827 5 C py 130 -1.283623 6 N py
128 1.164885 6 N s 196 1.119916 9 C s
Vector 241 Occ=0.000000D+00 E= 4.708699D+00
MO Center= 4.5D-01, 1.3D-02, -7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.083966 6 N s 41 1.573230 2 N s
159 -1.577842 7 N s 64 0.875685 3 O s
192 0.832128 9 C s 68 -0.819063 3 O s
37 -0.768319 2 N s 155 -0.740504 7 N s
216 0.692949 10 O px 128 0.610111 6 N s
Vector 242 Occ=0.000000D+00 E= 4.743634D+00
MO Center= -2.7D-01, 1.8D-01, 3.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.784055 7 N s 192 -1.213384 9 C s
68 -1.177463 3 O s 128 -1.144610 6 N s
132 -1.023394 6 N s 64 1.013515 3 O s
103 0.980020 5 C py 40 -0.932065 2 N pz
43 0.903697 2 N py 14 0.858912 1 O s
Vector 243 Occ=0.000000D+00 E= 4.783191D+00
MO Center= -1.1D-01, -9.7D-02, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.147916 5 C pz 37 2.009338 2 N s
39 1.946554 2 N py 102 1.378179 5 C px
192 -1.298162 9 C s 10 1.255979 1 O s
249 -1.144831 11 N pz 196 1.047520 9 C s
64 -1.033503 3 O s 105 -0.995517 5 C s
Vector 244 Occ=0.000000D+00 E= 4.800737D+00
MO Center= -1.5D-01, 4.4D-01, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.429231 7 N s 105 -1.968380 5 C s
132 1.543165 6 N s 196 1.190736 9 C s
130 -1.127592 6 N py 192 -1.020962 9 C s
108 0.897395 5 C pz 171 0.844579 7 N d 1
131 0.835735 6 N pz 128 -0.820186 6 N s
Vector 245 Occ=0.000000D+00 E= 4.818238D+00
MO Center= -1.7D-01, -3.9D-01, 3.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.869243 6 N s 41 -2.078760 2 N s
159 -2.053692 7 N s 155 2.015245 7 N s
128 -1.998733 6 N s 101 1.437440 5 C s
108 1.372600 5 C pz 37 -1.322969 2 N s
40 1.325860 2 N pz 64 -1.315041 3 O s
Vector 246 Occ=0.000000D+00 E= 4.846574D+00
MO Center= 1.8D-01, -4.1D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.295814 5 C s 246 -1.897009 11 N s
41 -1.567052 2 N s 159 1.419933 7 N s
128 -1.064190 6 N s 250 -1.026592 11 N s
223 -0.877705 10 O s 192 0.809881 9 C s
266 0.773888 12 H s 196 0.768549 9 C s
Vector 247 Occ=0.000000D+00 E= 4.882909D+00
MO Center= 2.4D-01, -2.5D-02, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.518213 2 N s 101 -1.966274 5 C s
37 1.547707 2 N s 159 -1.528117 7 N s
266 -1.169963 12 H s 103 1.128767 5 C py
14 -1.076013 1 O s 107 0.970483 5 C py
252 -0.952273 11 N py 246 0.913161 11 N s
Vector 248 Occ=0.000000D+00 E= 4.957503D+00
MO Center= -8.2D-02, 7.6D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.718995 6 N s 159 -4.632024 7 N s
128 -2.276719 6 N s 131 2.118802 6 N pz
158 1.975667 7 N pz 155 1.909441 7 N s
135 -1.715498 6 N pz 194 1.592574 9 C py
246 1.374094 11 N s 101 -1.319764 5 C s
Vector 249 Occ=0.000000D+00 E= 5.018993D+00
MO Center= -1.9D-01, -7.8D-01, 5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.790160 6 N s 246 1.755690 11 N s
118 1.196274 5 C d 2 155 -1.151855 7 N s
51 1.128038 2 N d -1 101 -1.109263 5 C s
260 -0.973192 11 N d -1 64 -0.843730 3 O s
39 -0.830099 2 N py 192 -0.767452 9 C s
Vector 250 Occ=0.000000D+00 E= 5.053260D+00
MO Center= 3.2D-02, 1.3D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.336184 7 N s 265 -2.194143 12 H s
105 1.892310 5 C s 196 -1.819254 9 C s
37 1.809556 2 N s 104 -1.482345 5 C pz
108 -1.414269 5 C pz 250 -1.414839 11 N s
248 -1.260556 11 N py 101 -1.205000 5 C s
Vector 251 Occ=0.000000D+00 E= 5.122668D+00
MO Center= 5.2D-01, 5.8D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.928076 7 N s 132 -2.208289 6 N s
194 -2.072837 9 C py 157 -1.705505 7 N py
250 -1.684016 11 N s 101 1.611473 5 C s
174 1.599290 8 H s 206 -1.463938 9 C d -1
249 1.211564 11 N pz 37 -1.183106 2 N s
Vector 252 Occ=0.000000D+00 E= 5.227106D+00
MO Center= -2.3D-01, -9.8D-01, 8.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.645350 7 N s 132 -2.414604 6 N s
10 2.335798 1 O s 14 -1.812278 1 O s
41 1.731309 2 N s 115 1.427858 5 C d -1
135 1.369786 6 N pz 265 -1.266180 12 H s
100 -1.258087 5 C pz 275 -1.195526 13 H s
Vector 253 Occ=0.000000D+00 E= 5.281789D+00
MO Center= -7.9D-01, -5.1D-01, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.072871 7 N s 64 2.413590 3 O s
132 -2.247127 6 N s 68 -1.607498 3 O s
62 -1.547463 3 O py 37 -1.470728 2 N s
104 1.433417 5 C pz 14 1.369608 1 O s
135 1.248981 6 N pz 10 -1.092000 1 O s
Vector 254 Occ=0.000000D+00 E= 5.386518D+00
MO Center= 2.1D-01, 7.2D-01, -6.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.443880 7 N s 128 -2.328606 6 N s
192 -2.208463 9 C s 174 -2.128382 8 H s
250 1.940559 11 N s 132 -1.546747 6 N s
265 1.552786 12 H s 103 1.513612 5 C py
159 1.468073 7 N s 172 -1.430571 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.498032D+00
MO Center= 3.1D-01, 1.5D-01, -5.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.299504 11 N s 159 2.921333 7 N s
265 -2.565542 12 H s 174 2.218633 8 H s
132 -2.016592 6 N s 155 -1.965920 7 N s
192 -1.371445 9 C s 157 -1.348140 7 N py
266 -1.204803 12 H s 161 -1.171087 7 N py
Vector 256 Occ=0.000000D+00 E= 5.516066D+00
MO Center= -1.2D-01, 1.2D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.612741 7 N s 132 2.484360 6 N s
246 -2.091696 11 N s 155 1.490333 7 N s
161 1.280216 7 N py 100 -1.161064 5 C pz
196 1.029375 9 C s 41 -0.976023 2 N s
175 -0.974614 8 H s 105 -0.943575 5 C s
Vector 257 Occ=0.000000D+00 E= 5.642088D+00
MO Center= -2.0D-01, -1.9D-01, 4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.441231 2 N s 219 1.744264 10 O s
132 -1.477114 6 N s 192 -1.470016 9 C s
37 1.267524 2 N s 196 -1.267241 9 C s
159 1.240720 7 N s 104 -1.165452 5 C pz
115 1.164843 5 C d -1 8 1.103412 1 O py
Vector 258 Occ=0.000000D+00 E= 5.785462D+00
MO Center= 1.3D-01, -4.9D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.566919 10 O s 192 -2.178360 9 C s
105 1.889717 5 C s 196 -1.868816 9 C s
191 1.722229 9 C pz 195 1.383996 9 C pz
132 -1.268594 6 N s 218 1.226003 10 O pz
8 -1.141196 1 O py 189 -1.110269 9 C px
Vector 259 Occ=0.000000D+00 E= 5.794987D+00
MO Center= 3.6D-01, 1.8D-01, -4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.596209 10 O s 159 3.737807 7 N s
192 -3.668222 9 C s 132 -3.058210 6 N s
191 2.123943 9 C pz 37 -1.840708 2 N s
246 1.730558 11 N s 104 1.667904 5 C pz
196 -1.667357 9 C s 218 1.530274 10 O pz
Vector 260 Occ=0.000000D+00 E= 6.400242D+00
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.797290 10 O d -2 228 0.594218 10 O d -1
231 -0.506382 10 O d 2 232 -0.426366 10 O d -2
233 -0.317094 10 O d -1 236 0.270784 10 O d 2
159 -0.221345 7 N s 132 0.202402 6 N s
230 0.201423 10 O d 1 205 0.200260 9 C d -2
Vector 261 Occ=0.000000D+00 E= 6.430192D+00
MO Center= -2.3D-01, -1.5D+00, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.801708 11 N s 21 0.623566 1 O d 1
128 -0.624990 6 N s 20 -0.610096 1 O d 0
192 -0.552266 9 C s 250 0.521229 11 N s
195 -0.498984 9 C pz 105 -0.464395 5 C s
108 0.437947 5 C pz 72 -0.415878 3 O d -2
Vector 262 Occ=0.000000D+00 E= 6.459347D+00
MO Center= 1.4D+00, 6.2D-01, -2.3D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.457004 9 C s 105 1.374032 5 C s
195 1.339297 9 C pz 219 1.335597 10 O s
155 -1.253102 7 N s 159 0.908047 7 N s
246 -0.864448 11 N s 193 -0.846063 9 C px
231 -0.799785 10 O d 2 223 0.705061 10 O s
Vector 263 Occ=0.000000D+00 E= 6.474057D+00
MO Center= -8.8D-01, -4.5D-01, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.431508 5 C s 41 -0.835106 2 N s
72 0.801363 3 O d -2 37 -0.787387 2 N s
246 -0.673514 11 N s 75 0.621053 3 O d 1
77 -0.496191 3 O d -2 10 0.415000 1 O s
68 0.375624 3 O s 80 -0.373517 3 O d 1
Vector 264 Occ=0.000000D+00 E= 6.495145D+00
MO Center= -9.0D-01, -3.9D-01, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.597786 2 N s 103 1.138076 5 C py
132 -0.960159 6 N s 75 0.745702 3 O d 1
128 -0.724997 6 N s 38 0.599549 2 N px
159 0.568892 7 N s 108 -0.532255 5 C pz
72 -0.529549 3 O d -2 107 0.518750 5 C py
Vector 265 Occ=0.000000D+00 E= 6.563461D+00
MO Center= -2.8D-01, -1.7D+00, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.979729 11 N s 19 0.956349 1 O d -1
24 -0.670675 1 O d -1 192 -0.661072 9 C s
40 0.651845 2 N pz 250 0.542221 11 N s
132 -0.492633 6 N s 14 0.453622 1 O s
76 0.396519 3 O d 2 128 -0.373728 6 N s
Vector 266 Occ=0.000000D+00 E= 6.593196D+00
MO Center= -1.8D-01, -1.9D+00, 1.5D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.261815 1 O s 246 -0.942556 11 N s
11 -0.913462 1 O px 14 0.875721 1 O s
104 -0.871293 5 C pz 41 0.818538 2 N s
39 0.811224 2 N py 250 -0.815022 11 N s
275 -0.783271 13 H s 21 0.694404 1 O d 1
Vector 267 Occ=0.000000D+00 E= 6.663408D+00
MO Center= 1.5D+00, 7.9D-01, -2.6D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.931437 10 O d 0 234 -0.715348 10 O d 0
207 -0.520308 9 C d 0 220 -0.477898 10 O px
231 -0.472403 10 O d 2 159 0.465356 7 N s
132 -0.461168 6 N s 230 -0.414840 10 O d 1
236 0.361510 10 O d 2 222 -0.332212 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.700049D+00
MO Center= -5.5D-01, -1.1D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.203720 3 O s 10 -0.950957 1 O s
66 -0.868905 3 O py 40 -0.857530 2 N pz
76 0.681851 3 O d 2 128 -0.682028 6 N s
22 -0.632711 1 O d 2 103 0.623413 5 C py
38 0.604526 2 N px 159 -0.603854 7 N s
Vector 269 Occ=0.000000D+00 E= 6.758959D+00
MO Center= -9.6D-01, -2.8D-01, 2.2D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.518353 2 N s 64 -2.692317 3 O s
196 1.497189 9 C s 68 -1.426381 3 O s
66 1.250644 3 O py 83 1.250911 4 H s
105 -1.153514 5 C s 104 -1.011298 5 C pz
108 0.908114 5 C pz 10 -0.893696 1 O s
Vector 270 Occ=0.000000D+00 E= 6.806769D+00
MO Center= -4.3D-01, -1.3D+00, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.663170 2 N s 10 2.495410 1 O s
14 1.802172 1 O s 39 1.338738 2 N py
132 1.296713 6 N s 41 -1.276435 2 N s
159 -1.192579 7 N s 275 -1.005663 13 H s
11 -0.946985 1 O px 103 -0.860622 5 C py
Vector 271 Occ=0.000000D+00 E= 6.840642D+00
MO Center= 1.4D+00, 7.7D-01, -2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.637554 9 C s 219 -2.615120 10 O s
132 2.042418 6 N s 159 -1.919953 7 N s
223 -1.710944 10 O s 222 -1.469670 10 O pz
196 1.340825 9 C s 37 1.188809 2 N s
41 1.116783 2 N s 246 -1.051967 11 N s
Vector 272 Occ=0.000000D+00 E= 6.887820D+00
MO Center= 1.5D+00, 8.0D-01, -2.6D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.267753 9 C d -1 221 1.056971 10 O py
228 -0.942072 10 O d -1 233 0.915894 10 O d -1
248 0.763501 11 N py 205 -0.736855 9 C d -2
246 0.699079 11 N s 157 0.576462 7 N py
227 0.575077 10 O d -2 232 -0.558782 10 O d -2
Vector 273 Occ=0.000000D+00 E= 7.006202D+00
MO Center= -2.9D-01, -1.7D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715160 2 N s 41 1.831438 2 N s
12 -1.714117 1 O py 14 -1.612524 1 O s
275 -1.602560 13 H s 23 0.946590 1 O d -2
18 -0.920582 1 O d -2 105 -0.842659 5 C s
67 0.835928 3 O pz 192 0.810424 9 C s
Vector 274 Occ=0.000000D+00 E= 7.014630D+00
MO Center= -8.4D-01, -5.6D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.931260 4 H s 67 -1.536735 3 O pz
64 -1.232332 3 O s 78 1.037428 3 O d -1
73 -0.990673 3 O d -1 68 0.895022 3 O s
275 -0.864586 13 H s 66 0.718974 3 O py
12 -0.708413 1 O py 90 0.696020 4 H py
Vector 275 Occ=0.000000D+00 E= 2.351413D+01
MO Center= 5.3D-02, 3.6D-02, -1.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.022446 5 C s 92 -1.828629 5 C s
101 -1.590366 5 C s 246 1.326519 11 N s
192 -1.210730 9 C s 184 1.002910 9 C s
183 -0.906553 9 C s 219 0.902999 10 O s
97 -0.853782 5 C s 37 0.831598 2 N s
Vector 276 Occ=0.000000D+00 E= 2.370188D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.042542 9 C s 183 -1.832512 9 C s
219 1.708842 10 O s 192 -1.146766 9 C s
196 1.140729 9 C s 105 -1.066256 5 C s
188 -1.042123 9 C s 93 -1.012938 5 C s
92 0.908627 5 C s 195 0.901167 9 C pz
Vector 277 Occ=0.000000D+00 E= 3.498646D+01
MO Center= -3.0D-01, 5.7D-01, 7.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.453927 5 C s 29 -1.361151 2 N s
147 -1.366769 7 N s 146 1.285775 7 N s
28 1.278365 2 N s 120 -1.101820 6 N s
119 1.037163 6 N s 250 -0.840948 11 N s
128 -0.819411 6 N s 192 0.731081 9 C s
Vector 278 Occ=0.000000D+00 E= 3.514978D+01
MO Center= -2.0D-01, 6.1D-01, -9.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -1.723822 7 N s 146 1.613719 7 N s
29 1.427281 2 N s 28 -1.333824 2 N s
250 -0.636737 11 N s 41 0.604717 2 N s
155 -0.538750 7 N s 192 0.538686 9 C s
238 0.506305 11 N s 237 -0.475084 11 N s
Vector 279 Occ=0.000000D+00 E= 3.517286D+01
MO Center= -3.8D-01, 5.3D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.714401 6 N s 119 1.604866 6 N s
29 1.150862 2 N s 128 -1.098342 6 N s
28 -1.074753 2 N s 159 -0.889294 7 N s
103 0.866525 5 C py 238 -0.832732 11 N s
237 0.780729 11 N s 104 -0.663673 5 C pz
Vector 280 Occ=0.000000D+00 E= 3.525470D+01
MO Center= 3.6D-01, -8.3D-02, -5.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -2.010306 11 N s 237 1.880108 11 N s
246 -1.095931 11 N s 120 1.046962 6 N s
119 -0.977680 6 N s 128 0.656720 6 N s
192 0.621329 9 C s 195 0.602750 9 C pz
242 0.588373 11 N s 157 0.529032 7 N py
Vector 281 Occ=0.000000D+00 E= 4.951914D+01
MO Center= -2.4D-01, -1.8D+00, 1.5D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.183138 1 O s 1 2.089296 1 O s
14 1.210736 1 O s 56 0.864940 3 O s
55 -0.827900 3 O s 41 -0.802265 2 N s
10 -0.775679 1 O s 43 0.608916 2 N py
68 -0.402533 3 O s 6 0.355803 1 O s
Vector 282 Occ=0.000000D+00 E= 4.953639D+01
MO Center= -9.0D-01, -4.3D-01, 2.2D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.179561 3 O s 55 2.085464 3 O s
41 -1.566925 2 N s 68 1.172477 3 O s
64 -0.948553 3 O s 2 -0.866349 1 O s
1 0.828801 1 O s 159 -0.720268 7 N s
132 0.706939 6 N s 37 0.637093 2 N s
Vector 283 Occ=0.000000D+00 E= 4.965144D+01
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 1.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.348835 10 O s 210 2.244196 10 O s
195 -0.699264 9 C pz 219 -0.702079 10 O s
128 -0.492322 6 N s 193 0.435987 9 C px
215 0.422034 10 O s 223 -0.421298 10 O s
155 0.400558 7 N s 105 -0.331128 5 C s
center of mass
--------------
x = 0.08137988 y = 0.05776106 z = -0.04071575
moments of inertia (a.u.)
------------------
1757.453880911305 -106.952261648365 519.361804037572
-106.952261648365 1410.092957767913 487.024551547764
519.361804037572 487.024551547764 919.400696900736
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.602692 -2.580716 -2.580716 4.558739
1 0 1 0 -0.626961 -1.126222 -1.126222 1.625483
1 0 0 1 0.453567 0.644730 0.644730 -0.835893
2 2 0 0 -30.216377 -89.435841 -89.435841 148.655305
2 1 1 0 3.761860 -26.322142 -26.322142 56.406143
2 1 0 1 -6.801132 131.156000 131.156000 -269.113132
2 0 2 0 -9.561702 -178.684318 -178.684318 347.806933
2 0 1 1 -11.681205 122.715723 122.715723 -257.112651
2 0 0 2 -17.046444 -300.900736 -300.900736 584.755028
Line search:
step= 1.00 grad=-1.6D-02 hess= 7.2D-03 energy= -522.544516 mode=downhill
new step= 1.14 predicted energy= -522.544650
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 3
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.12081244 -2.07735178 1.41482287
2 N 7.0000 -0.65656510 -0.84843594 1.20474350
3 O 8.0000 -1.03010854 -0.17442971 2.32294282
4 H 1.0000 -1.12821024 -0.86411163 3.01494791
5 C 6.0000 -0.14395382 -0.11465558 0.22825256
6 N 7.0000 -0.53438896 1.25329741 0.11808924
7 N 7.0000 0.05362747 1.69409524 -0.91438500
8 H 1.0000 -0.04961366 2.68141229 -1.20682180
9 C 6.0000 0.85998805 0.65826745 -1.65439822
10 O 8.0000 1.48489567 0.80917082 -2.62808621
11 N 7.0000 0.62601295 -0.46998341 -0.79474371
12 H 1.0000 1.05557193 -1.37579126 -0.96483946
13 H 1.0000 -0.76528566 -2.75646700 1.12105742
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 467.0609544170
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.7267145894 1.5281107434 -0.7921086299
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 805.2
Time prior to 1st pass: 805.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5445356088 -9.90D+02 2.49D-04 1.44D-03 818.3
d= 0,ls=0.0,diis 2 -522.5447503460 -2.15D-04 5.40D-05 8.45D-05 831.1
d= 0,ls=0.0,diis 3 -522.5447329828 1.74D-05 4.16D-05 2.28D-04 844.1
d= 0,ls=0.0,diis 4 -522.5447551316 -2.21D-05 1.71D-05 4.43D-05 857.0
d= 0,ls=0.0,diis 5 -522.5447598913 -4.76D-06 5.61D-06 4.16D-06 870.3
d= 0,ls=0.0,diis 6 -522.5447604116 -5.20D-07 1.24D-06 3.84D-07 883.0
Total DFT energy = -522.544760411563
One electron energy = -1611.446394897877
Coulomb energy = 686.889756572802
Exchange-Corr. energy = -65.049076503535
Nuclear repulsion energy = 467.060954417047
Numeric. integr. density = 66.000002222344
Total iterative time = 77.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961599D+01
MO Center= -1.2D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551332 1 O s 2 0.469679 1 O s
14 0.026964 1 O s 41 -0.026418 2 N s
Vector 2 Occ=2.000000D+00 E=-1.960846D+01
MO Center= -1.0D+00, -1.7D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469683 3 O s
68 0.025540 3 O s
Vector 3 Occ=2.000000D+00 E=-1.955111D+01
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551289 10 O s 211 0.469657 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494200D+01
MO Center= -6.6D-01, -8.5D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557510 2 N s 29 0.465605 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488436D+01
MO Center= 5.4D-02, 1.7D+00, -9.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557346 7 N s 147 0.465665 7 N s
Vector 6 Occ=2.000000D+00 E=-1.486266D+01
MO Center= -5.3D-01, 1.3D+00, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557362 6 N s 120 0.465752 6 N s
128 -0.031069 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480834D+01
MO Center= 6.3D-01, -4.7D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557362 11 N s 238 0.465534 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075572D+01
MO Center= -1.4D-01, -1.1D-01, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462951 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074532D+01
MO Center= 8.6D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563093 9 C s 184 0.462892 9 C s
Vector 10 Occ=2.000000D+00 E=-1.617490D+00
MO Center= -5.6D-01, -9.6D-01, 1.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.356325 2 N s 6 0.278778 1 O s
60 0.260149 3 O s 10 0.220903 1 O s
64 0.209225 3 O s 41 0.197967 2 N s
37 0.160293 2 N s 68 -0.139552 3 O s
14 -0.132234 1 O s 29 -0.127055 2 N s
Vector 11 Occ=2.000000D+00 E=-1.561751D+00
MO Center= 1.3D-02, 9.6D-01, -5.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.322179 7 N s 124 0.291837 6 N s
155 0.176201 7 N s 128 0.174818 6 N s
188 0.156601 9 C s 242 0.136075 11 N s
246 0.135542 11 N s 97 0.127195 5 C s
147 -0.116494 7 N s 215 0.112551 10 O s
Vector 12 Occ=2.000000D+00 E=-1.492254D+00
MO Center= 1.1D+00, 7.7D-01, -2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.460676 10 O s 219 0.319101 10 O s
188 0.250689 9 C s 211 -0.159834 10 O s
124 -0.137414 6 N s 210 -0.099976 10 O s
218 0.100188 10 O pz 184 -0.095025 9 C s
191 -0.092653 9 C pz 151 -0.090193 7 N s
Vector 13 Occ=2.000000D+00 E=-1.477944D+00
MO Center= -6.2D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.389462 3 O s 6 0.370891 1 O s
64 -0.304437 3 O s 10 0.301688 1 O s
68 0.172374 3 O s 14 -0.146945 1 O s
56 0.133551 3 O s 2 -0.127604 1 O s
35 -0.113950 2 N py 43 -0.097711 2 N py
Vector 14 Occ=2.000000D+00 E=-1.401982D+00
MO Center= 2.7D-01, -2.2D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.386083 11 N s 246 0.252167 11 N s
97 0.235232 5 C s 151 -0.214295 7 N s
238 -0.141058 11 N s 124 -0.115625 6 N s
6 -0.114056 1 O s 155 -0.096416 7 N s
10 -0.095879 1 O s 237 -0.089485 11 N s
Vector 15 Occ=2.000000D+00 E=-1.314206D+00
MO Center= -2.6D-01, -3.5D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.245643 2 N s 97 0.218334 5 C s
37 0.210483 2 N s 60 -0.206086 3 O s
242 -0.205124 11 N s 246 -0.182144 11 N s
64 -0.172697 3 O s 6 -0.162508 1 O s
10 -0.140629 1 O s 124 0.123745 6 N s
Vector 16 Occ=2.000000D+00 E=-1.220027D+00
MO Center= -1.1D-01, 8.0D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.300226 7 N s 124 0.278035 6 N s
155 -0.260936 7 N s 128 0.258875 6 N s
33 -0.198291 2 N s 37 -0.143475 2 N s
41 0.134205 2 N s 132 -0.130608 6 N s
159 0.126876 7 N s 99 0.125913 5 C py
Vector 17 Occ=2.000000D+00 E=-1.113337D+00
MO Center= 2.7D-01, 5.6D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.294994 7 N s 132 -0.224428 6 N s
188 -0.224643 9 C s 196 -0.189271 9 C s
242 0.154454 11 N s 244 -0.151448 11 N py
126 0.136090 6 N py 153 0.134843 7 N py
192 -0.133865 9 C s 152 -0.127869 7 N px
Vector 18 Occ=2.000000D+00 E=-1.081610D+00
MO Center= -4.8D-02, -2.5D-01, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.245060 5 C s 33 -0.180486 2 N s
245 0.149681 11 N pz 8 -0.135401 1 O py
60 0.134831 3 O s 37 -0.131718 2 N s
36 -0.123526 2 N pz 64 0.121257 3 O s
63 0.112981 3 O pz 101 0.108287 5 C s
Vector 19 Occ=2.000000D+00 E=-1.053604D+00
MO Center= -1.4D-01, -9.6D-01, 6.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.216696 1 O py 35 -0.182911 2 N py
4 0.145746 1 O py 12 0.123723 1 O py
245 0.123658 11 N pz 31 -0.120491 2 N py
63 0.108807 3 O pz 275 -0.107708 13 H s
100 -0.103006 5 C pz 39 -0.098885 2 N py
Vector 20 Occ=2.000000D+00 E=-1.000812D+00
MO Center= -4.4D-01, -2.8D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.236748 3 O pz 36 0.225753 2 N pz
59 -0.158438 3 O pz 32 0.150195 2 N pz
67 -0.138673 3 O pz 100 -0.133863 5 C pz
245 0.134335 11 N pz 188 -0.128763 9 C s
40 0.116541 2 N pz 64 -0.101989 3 O s
Vector 21 Occ=2.000000D+00 E=-9.816475D-01
MO Center= -2.0D-01, 3.5D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.172031 6 N pz 153 0.157845 7 N py
99 0.149907 5 C py 126 -0.133082 6 N py
8 0.130373 1 O py 154 -0.126108 7 N pz
128 0.123702 6 N s 174 0.120585 8 H s
123 0.117371 6 N pz 124 0.110774 6 N s
Vector 22 Occ=2.000000D+00 E=-9.602238D-01
MO Center= -3.2D-01, -2.6D-01, 5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.178695 2 N px 37 -0.173570 2 N s
10 0.161997 1 O s 35 0.139195 2 N py
7 0.130089 1 O px 98 0.119862 5 C px
30 0.118765 2 N px 159 0.115850 7 N s
100 0.111325 5 C pz 125 0.110986 6 N px
Vector 23 Occ=2.000000D+00 E=-9.457505D-01
MO Center= 5.5D-01, 2.5D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260515 11 N py 153 0.192925 7 N py
190 -0.192180 9 C py 265 -0.179250 12 H s
240 0.176739 11 N py 159 0.154591 7 N s
186 -0.131006 9 C py 149 0.128535 7 N py
264 -0.127542 12 H s 248 0.124984 11 N py
Vector 24 Occ=2.000000D+00 E=-9.151444D-01
MO Center= -1.1D-02, 2.3D-01, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.179122 7 N px 10 0.166232 1 O s
7 0.143866 1 O px 125 -0.134216 6 N px
156 -0.128418 7 N px 148 -0.115902 7 N px
154 -0.113435 7 N pz 6 0.111382 1 O s
189 -0.111849 9 C px 34 0.107537 2 N px
Vector 25 Occ=2.000000D+00 E=-8.635020D-01
MO Center= 1.4D+00, 7.9D-01, -2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.428312 10 O s 215 0.294721 10 O s
218 -0.279152 10 O pz 188 -0.220269 9 C s
214 -0.201632 10 O pz 216 0.186194 10 O px
192 -0.175756 9 C s 191 0.159792 9 C pz
222 -0.145958 10 O pz 212 0.134251 10 O px
Vector 26 Occ=2.000000D+00 E=-8.496072D-01
MO Center= -8.2D-01, -4.5D-01, 2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.308077 3 O s 62 0.302760 3 O py
159 0.218111 7 N s 66 0.214141 3 O py
58 0.210677 3 O py 60 0.205773 3 O s
132 -0.189675 6 N s 83 -0.150334 4 H s
9 -0.143698 1 O pz 13 -0.119150 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.198096D-01
MO Center= 4.6D-01, 6.3D-02, -6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.187069 10 O px 189 0.166491 9 C px
7 0.164330 1 O px 10 0.150239 1 O s
220 0.142591 10 O px 218 0.130739 10 O pz
212 0.125894 10 O px 11 0.124415 1 O px
125 -0.118591 6 N px 3 0.113868 1 O px
Vector 28 Occ=2.000000D+00 E=-8.146290D-01
MO Center= -5.5D-02, -3.3D-01, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.204833 1 O px 10 0.183651 1 O s
11 0.155273 1 O px 152 0.151687 7 N px
3 0.141639 1 O px 61 -0.139800 3 O px
243 -0.133292 11 N px 6 0.129081 1 O s
125 0.128419 6 N px 154 0.118922 7 N pz
Vector 29 Occ=2.000000D+00 E=-7.905120D-01
MO Center= -1.7D-01, 1.1D+00, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.387558 6 N s 124 0.234049 6 N s
126 0.213000 6 N py 127 0.170439 6 N pz
125 -0.168632 6 N px 130 0.157256 6 N py
217 0.157351 10 O py 155 -0.155142 7 N s
122 0.144509 6 N py 99 -0.123372 5 C py
Vector 30 Occ=2.000000D+00 E=-7.783847D-01
MO Center= 9.1D-02, -1.0D-01, 9.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.225264 3 O px 65 0.192737 3 O px
243 -0.178832 11 N px 57 0.153451 3 O px
247 -0.141700 11 N px 98 -0.134997 5 C px
216 0.132520 10 O px 239 -0.116499 11 N px
245 -0.114924 11 N pz 220 0.101376 10 O px
Vector 31 Occ=2.000000D+00 E=-7.607346D-01
MO Center= -2.9D-01, -1.5D+00, 1.4D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.367148 1 O pz 13 0.332299 1 O pz
5 0.252504 1 O pz 159 0.187360 7 N s
62 0.173084 3 O py 132 -0.169794 6 N s
7 -0.148714 1 O px 66 0.141021 3 O py
196 -0.135945 9 C s 11 -0.131891 1 O px
Vector 32 Occ=2.000000D+00 E=-7.130394D-01
MO Center= 9.8D-01, 8.3D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.360631 10 O py 221 0.290609 10 O py
213 0.248172 10 O py 128 -0.158172 6 N s
159 -0.156627 7 N s 216 -0.115284 10 O px
41 0.107344 2 N s 127 -0.101367 6 N pz
152 -0.096901 7 N px 154 0.091278 7 N pz
Vector 33 Occ=2.000000D+00 E=-6.766487D-01
MO Center= -2.1D-01, -2.8D-01, 6.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.268713 3 O px 65 0.248490 3 O px
34 -0.199200 2 N px 57 0.184782 3 O px
38 -0.161475 2 N px 243 0.161072 11 N px
247 0.147855 11 N px 30 -0.131994 2 N px
196 0.124346 9 C s 216 -0.123828 10 O px
Vector 34 Occ=0.000000D+00 E=-5.802061D-01
MO Center= -1.9D-01, 6.7D-01, -8.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.215648 6 N px 125 0.212240 6 N px
156 -0.206590 7 N px 152 -0.200341 7 N px
34 -0.194059 2 N px 38 -0.172731 2 N px
127 0.152903 6 N pz 131 0.149312 6 N pz
158 -0.145030 7 N pz 154 -0.140518 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.292538D-01
MO Center= -2.2D-01, 1.5D-01, 2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.442815 2 N s 102 0.344259 5 C px
98 0.287166 5 C px 104 0.266440 5 C pz
37 0.254155 2 N s 129 -0.250843 6 N px
125 -0.204992 6 N px 68 -0.195878 3 O s
38 -0.193366 2 N px 131 -0.183548 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.791676D-01
MO Center= 8.1D-01, 5.4D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.475897 9 C px 189 0.319802 9 C px
195 0.293735 9 C pz 220 -0.240159 10 O px
247 -0.220892 11 N px 191 0.213286 9 C pz
216 -0.207628 10 O px 185 0.203835 9 C px
222 -0.167446 10 O pz 68 0.158215 3 O s
Vector 37 Occ=0.000000D+00 E=-3.553657D-01
MO Center= -3.5D-01, -1.1D+00, 6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.635922 1 O s 10 0.489221 1 O s
41 -0.422956 2 N s 43 0.331935 2 N py
132 -0.328278 6 N s 68 -0.322848 3 O s
276 -0.322542 13 H s 246 0.315970 11 N s
39 0.307861 2 N py 155 0.285924 7 N s
Vector 38 Occ=0.000000D+00 E=-3.341248D-01
MO Center= -3.5D-01, -8.1D-01, 5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.931146 6 N s 68 0.465605 3 O s
159 -0.415958 7 N s 128 0.395936 6 N s
266 -0.360806 12 H s 162 -0.334001 7 N pz
64 0.322362 3 O s 276 -0.312077 13 H s
196 -0.302770 9 C s 84 -0.290967 4 H s
Vector 39 Occ=0.000000D+00 E=-3.244639D-01
MO Center= -9.6D-02, -2.5D-01, 3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.205601 2 N s 196 -0.881498 9 C s
37 0.685356 2 N s 14 -0.537586 1 O s
246 0.489249 11 N s 68 -0.451467 3 O s
155 0.440783 7 N s 192 -0.438639 9 C s
276 0.432625 13 H s 108 -0.340829 5 C pz
Vector 40 Occ=0.000000D+00 E=-3.087663D-01
MO Center= -4.0D-01, 4.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.883520 2 N s 37 0.666551 2 N s
105 -0.624206 5 C s 175 0.605317 8 H s
155 -0.540063 7 N s 159 -0.523657 7 N s
43 0.384176 2 N py 266 0.351078 12 H s
108 -0.334749 5 C pz 33 0.300143 2 N s
Vector 41 Occ=0.000000D+00 E=-2.917000D-01
MO Center= -9.2D-02, 1.9D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.844383 6 N s 159 -0.761691 7 N s
41 -0.667086 2 N s 84 0.541448 4 H s
175 0.535158 8 H s 266 -0.463089 12 H s
196 0.405131 9 C s 267 -0.398745 12 H s
105 -0.344937 5 C s 250 0.341924 11 N s
Vector 42 Occ=0.000000D+00 E=-2.772453D-01
MO Center= 5.9D-02, -2.3D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.268142 5 C s 132 -0.899971 6 N s
159 0.790336 7 N s 41 0.740816 2 N s
14 -0.695836 1 O s 266 -0.602454 12 H s
192 -0.564722 9 C s 107 0.436316 5 C py
84 -0.407905 4 H s 37 0.393161 2 N s
Vector 43 Occ=0.000000D+00 E=-2.618609D-01
MO Center= -2.4D-01, -1.0D+00, 1.1D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.672544 4 H s 276 -0.645821 13 H s
132 0.637026 6 N s 196 -0.594542 9 C s
68 -0.563640 3 O s 85 0.446643 4 H s
14 0.441459 1 O s 106 0.431203 5 C px
250 -0.335434 11 N s 267 0.336574 12 H s
Vector 44 Occ=0.000000D+00 E=-2.466572D-01
MO Center= 1.9D-01, 2.7D-01, -8.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.733890 9 C s 132 -1.474368 6 N s
105 -1.147133 5 C s 192 1.102895 9 C s
159 0.916195 7 N s 162 0.793788 7 N pz
41 -0.764229 2 N s 253 0.694368 11 N pz
250 0.530808 11 N s 108 0.504576 5 C pz
Vector 45 Occ=0.000000D+00 E=-2.385753D-01
MO Center= 2.3D-01, 6.0D-01, -4.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.980091 9 C s 105 -0.837899 5 C s
108 -0.736042 5 C pz 68 -0.714420 3 O s
41 0.603930 2 N s 192 0.582790 9 C s
14 0.474563 1 O s 132 0.412071 6 N s
84 0.404507 4 H s 276 -0.387167 13 H s
Vector 46 Occ=0.000000D+00 E=-2.327192D-01
MO Center= -1.9D-02, 3.2D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.045844 6 N s 159 -1.332443 7 N s
106 0.870283 5 C px 276 0.838740 13 H s
162 -0.704280 7 N pz 108 -0.555838 5 C pz
160 0.531235 7 N px 14 -0.524168 1 O s
223 -0.502764 10 O s 41 0.478622 2 N s
Vector 47 Occ=0.000000D+00 E=-2.185431D-01
MO Center= 1.5D-01, -1.4D-01, -1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.299406 2 N s 159 -1.542037 7 N s
14 -1.117490 1 O s 107 1.073133 5 C py
101 0.910072 5 C s 135 -0.750214 6 N pz
134 0.625829 6 N py 108 -0.579134 5 C pz
196 -0.566949 9 C s 132 0.530446 6 N s
Vector 48 Occ=0.000000D+00 E=-1.937314D-01
MO Center= -3.6D-01, -2.4D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.325030 6 N s 159 -6.174698 7 N s
162 -2.088592 7 N pz 105 1.741877 5 C s
135 -1.640420 6 N pz 107 -1.586720 5 C py
108 1.249307 5 C pz 161 1.091581 7 N py
252 0.973197 11 N py 133 0.952190 6 N px
Vector 49 Occ=0.000000D+00 E=-1.924172D-01
MO Center= 3.0D-01, 2.6D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.168242 5 C py 106 1.089415 5 C px
41 -0.985308 2 N s 197 -0.913230 9 C px
68 0.776378 3 O s 44 -0.682635 2 N pz
252 0.635077 11 N py 250 -0.618517 11 N s
101 -0.606940 5 C s 132 0.581770 6 N s
Vector 50 Occ=0.000000D+00 E=-1.866856D-01
MO Center= -4.5D-01, 2.0D-02, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.329258 7 N s 132 2.289798 6 N s
41 -1.330764 2 N s 107 -1.323932 5 C py
44 -0.925501 2 N pz 101 -0.870484 5 C s
196 0.869364 9 C s 68 0.827885 3 O s
253 -0.790229 11 N pz 160 0.755542 7 N px
Vector 51 Occ=0.000000D+00 E=-1.765285D-01
MO Center= 3.5D-01, 4.0D-01, -9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.445705 9 C s 199 1.334886 9 C pz
101 -1.118741 5 C s 253 0.854909 11 N pz
68 -0.748216 3 O s 105 -0.733847 5 C s
44 0.729475 2 N pz 159 -0.716396 7 N s
250 -0.557872 11 N s 134 -0.518503 6 N py
Vector 52 Occ=0.000000D+00 E=-1.644594D-01
MO Center= 7.5D-01, -3.1D-02, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.429469 2 N s 196 -3.134386 9 C s
108 -2.207680 5 C pz 132 2.097934 6 N s
198 1.673734 9 C py 68 -1.651534 3 O s
252 -1.203265 11 N py 44 1.123185 2 N pz
101 1.011190 5 C s 105 0.778255 5 C s
Vector 53 Occ=0.000000D+00 E=-1.573282D-01
MO Center= -2.8D-01, 4.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.101778 2 N s 108 -3.567399 5 C pz
196 -2.344668 9 C s 68 -2.330176 3 O s
106 1.952558 5 C px 14 -1.608823 1 O s
44 1.489003 2 N pz 198 -1.235611 9 C py
161 1.140500 7 N py 267 -1.067380 12 H s
Vector 54 Occ=0.000000D+00 E=-1.519054D-01
MO Center= 1.6D-01, -1.1D+00, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.829936 9 C s 252 -1.627732 11 N py
14 -1.471180 1 O s 43 -1.359654 2 N py
250 -1.330681 11 N s 159 1.177252 7 N s
267 -1.151904 12 H s 276 1.056078 13 H s
107 1.050433 5 C py 134 -0.941444 6 N py
Vector 55 Occ=0.000000D+00 E=-1.414926D-01
MO Center= -4.5D-01, 1.4D-01, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.517710 2 N pz 159 -2.059026 7 N s
68 -2.027526 3 O s 132 1.933229 6 N s
105 1.753656 5 C s 41 1.650443 2 N s
199 -1.647523 9 C pz 196 -1.437135 9 C s
250 1.085750 11 N s 42 -1.022780 2 N px
Vector 56 Occ=0.000000D+00 E=-1.396568D-01
MO Center= -1.3D-01, -5.5D-01, 4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.314636 7 N s 132 -5.732800 6 N s
161 -2.005034 7 N py 162 1.936460 7 N pz
107 -1.920077 5 C py 135 1.751339 6 N pz
277 -1.535523 13 H s 44 -1.402725 2 N pz
133 -1.370384 6 N px 14 -1.315330 1 O s
Vector 57 Occ=0.000000D+00 E=-1.240170D-01
MO Center= -2.0D-01, 2.0D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.145283 2 N s 250 -1.495618 11 N s
253 -1.368921 11 N pz 176 -1.270111 8 H s
42 1.260077 2 N px 43 1.076141 2 N py
44 -1.068589 2 N pz 267 -0.997223 12 H s
132 0.907709 6 N s 134 -0.867146 6 N py
Vector 58 Occ=0.000000D+00 E=-1.219394D-01
MO Center= -3.7D-01, -4.1D-01, 1.2D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.631351 2 N s 196 -2.625791 9 C s
250 2.595749 11 N s 267 2.560165 12 H s
107 2.431075 5 C py 85 -1.632452 4 H s
68 -1.586192 3 O s 106 -1.410621 5 C px
176 -1.362042 8 H s 84 1.206729 4 H s
Vector 59 Occ=0.000000D+00 E=-1.158451D-01
MO Center= 3.4D-01, 5.3D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.769905 9 C s 105 -3.800376 5 C s
108 2.877021 5 C pz 107 -2.343169 5 C py
199 2.045004 9 C pz 160 1.818941 7 N px
197 -1.783842 9 C px 198 -1.682183 9 C py
159 -1.410761 7 N s 267 -1.316827 12 H s
Vector 60 Occ=0.000000D+00 E=-1.115199D-01
MO Center= 1.4D-02, 4.6D-01, -7.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.950091 11 N s 132 2.682536 6 N s
267 2.062432 12 H s 108 1.960159 5 C pz
135 -1.796234 6 N pz 43 -1.650712 2 N py
14 -1.513551 1 O s 105 -1.396802 5 C s
106 -1.373210 5 C px 133 1.270005 6 N px
Vector 61 Occ=0.000000D+00 E=-1.047104D-01
MO Center= -5.8D-02, -2.1D-01, -4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.336571 5 C s 196 -6.888655 9 C s
108 -4.010015 5 C pz 199 -3.326016 9 C pz
250 -2.792925 11 N s 197 2.425622 9 C px
267 -2.157249 12 H s 107 2.140314 5 C py
106 1.810622 5 C px 41 -1.388345 2 N s
Vector 62 Occ=0.000000D+00 E=-1.004219D-01
MO Center= -1.1D-02, 6.6D-01, -2.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.139961 7 N s 132 -5.498705 6 N s
196 -5.459886 9 C s 108 -3.925788 5 C pz
41 3.665976 2 N s 199 -3.099380 9 C pz
162 2.369214 7 N pz 176 -2.306436 8 H s
105 2.248199 5 C s 14 -2.141141 1 O s
Vector 63 Occ=0.000000D+00 E=-9.172956D-02
MO Center= 6.1D-02, 7.5D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.927201 9 C s 41 -6.794631 2 N s
108 6.002050 5 C pz 105 -5.122020 5 C s
107 -4.408730 5 C py 199 3.616538 9 C pz
68 2.763681 3 O s 176 -2.547587 8 H s
106 -2.250396 5 C px 160 -2.227569 7 N px
Vector 64 Occ=0.000000D+00 E=-8.327960D-02
MO Center= -6.3D-01, -9.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.186930 5 C py 41 4.132052 2 N s
43 -3.280048 2 N py 132 2.788374 6 N s
250 2.775931 11 N s 252 -2.342696 11 N py
196 -2.294029 9 C s 251 -2.098430 11 N px
44 1.974326 2 N pz 14 -1.907415 1 O s
Vector 65 Occ=0.000000D+00 E=-7.514989D-02
MO Center= -1.8D-01, -3.3D-01, 7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.378563 6 N s 159 -5.483416 7 N s
43 -4.582095 2 N py 14 -3.002492 1 O s
162 -2.414318 7 N pz 106 -2.379774 5 C px
107 1.936648 5 C py 196 -1.835940 9 C s
68 1.817162 3 O s 108 -1.791932 5 C pz
Vector 66 Occ=0.000000D+00 E=-6.445889D-02
MO Center= -5.0D-01, -4.2D-01, -7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.389383 7 N s 105 -5.100538 5 C s
44 -4.900371 2 N pz 108 3.850065 5 C pz
68 3.582700 3 O s 250 3.167328 11 N s
132 -2.709915 6 N s 135 2.535244 6 N pz
101 -2.157221 5 C s 107 -1.968386 5 C py
Vector 67 Occ=0.000000D+00 E=-6.190246D-02
MO Center= 6.7D-01, -6.6D-01, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.571751 9 C s 159 5.824537 7 N s
41 -3.835822 2 N s 132 -3.558130 6 N s
106 -3.205166 5 C px 267 -3.070392 12 H s
198 -2.898622 9 C py 105 -2.881878 5 C s
250 -2.806455 11 N s 108 2.745409 5 C pz
Vector 68 Occ=0.000000D+00 E=-5.567193D-02
MO Center= 6.7D-01, -9.0D-02, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.325333 2 N s 159 7.896317 7 N s
250 6.201589 11 N s 105 -5.613390 5 C s
196 -4.756353 9 C s 44 3.889451 2 N pz
68 -3.691854 3 O s 132 -2.978387 6 N s
14 -2.318954 1 O s 108 -2.327691 5 C pz
Vector 69 Occ=0.000000D+00 E=-4.741763D-02
MO Center= 9.9D-02, -1.5D-01, -6.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.810704 5 C s 196 -5.015028 9 C s
41 -3.615406 2 N s 159 3.260875 7 N s
161 2.748898 7 N py 175 -2.406090 8 H s
106 2.119262 5 C px 252 -2.126983 11 N py
267 -1.919538 12 H s 108 -1.871784 5 C pz
Vector 70 Occ=0.000000D+00 E=-3.899893D-02
MO Center= 7.3D-02, -6.8D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.484075 5 C s 196 -14.200065 9 C s
132 6.373689 6 N s 159 -6.019553 7 N s
108 -5.080440 5 C pz 44 4.074340 2 N pz
253 -3.840905 11 N pz 41 -3.111118 2 N s
199 -3.022911 9 C pz 198 2.722354 9 C py
Vector 71 Occ=0.000000D+00 E=-3.101956D-02
MO Center= 1.5D-01, 2.2D-01, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.939302 6 N s 159 -12.811069 7 N s
41 -6.410155 2 N s 135 -5.490558 6 N pz
108 5.297804 5 C pz 162 -5.289234 7 N pz
105 -4.630306 5 C s 196 4.376516 9 C s
198 -4.379342 9 C py 106 -3.832170 5 C px
Vector 72 Occ=0.000000D+00 E=-2.598701D-02
MO Center= -2.3D-02, 1.6D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.963329 2 N s 105 -6.286991 5 C s
43 5.015489 2 N py 108 -4.782848 5 C pz
132 -4.463121 6 N s 252 -3.930332 11 N py
68 -3.693488 3 O s 198 3.342143 9 C py
159 -3.255755 7 N s 196 2.996944 9 C s
Vector 73 Occ=0.000000D+00 E=-2.115495D-02
MO Center= -3.1D-01, -3.6D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.404112 11 N s 41 -6.106144 2 N s
42 -4.223003 2 N px 108 4.177111 5 C pz
105 -3.898656 5 C s 159 -3.269327 7 N s
132 2.912962 6 N s 44 2.450401 2 N pz
14 2.433636 1 O s 135 -2.153906 6 N pz
Vector 74 Occ=0.000000D+00 E=-9.757792D-03
MO Center= -6.0D-01, -8.3D-02, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.634925 11 N s 108 7.810896 5 C pz
196 7.217157 9 C s 106 -6.765815 5 C px
132 -6.434966 6 N s 105 -5.553888 5 C s
42 4.176410 2 N px 44 -3.733738 2 N pz
266 -3.437913 12 H s 252 -3.403149 11 N py
Vector 75 Occ=0.000000D+00 E= 7.140761D-04
MO Center= -5.3D-01, 3.3D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.410422 2 N s 108 -11.366488 5 C pz
196 -9.573194 9 C s 132 9.176188 6 N s
250 -8.320423 11 N s 105 8.205164 5 C s
106 7.490174 5 C px 159 -7.234154 7 N s
161 4.995441 7 N py 162 -4.941014 7 N pz
Vector 76 Occ=0.000000D+00 E= 8.027727D-03
MO Center= -2.0D-01, -3.9D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.909956 7 N s 41 -15.625681 2 N s
132 -11.202416 6 N s 107 -10.799825 5 C py
14 8.694803 1 O s 43 6.847746 2 N py
135 5.913882 6 N pz 196 4.297286 9 C s
250 -4.199859 11 N s 162 3.648305 7 N pz
Vector 77 Occ=0.000000D+00 E= 1.713692D-02
MO Center= 1.9D-03, -4.3D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.426806 2 N s 159 10.084908 7 N s
132 -8.995847 6 N s 250 -6.506519 11 N s
196 -5.668914 9 C s 276 -5.332642 13 H s
105 4.648058 5 C s 42 4.523717 2 N px
108 -4.063931 5 C pz 162 3.780340 7 N pz
Vector 78 Occ=0.000000D+00 E= 2.738111D-02
MO Center= -4.9D-02, 7.9D-01, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.609146 6 N s 196 14.973951 9 C s
159 -12.751977 7 N s 41 -11.510962 2 N s
105 -11.533803 5 C s 108 7.396883 5 C pz
134 -4.703829 6 N py 107 -4.642900 5 C py
252 -4.383129 11 N py 266 -3.964698 12 H s
Vector 79 Occ=0.000000D+00 E= 3.445177D-02
MO Center= 5.0D-01, 5.8D-01, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.589751 6 N s 159 -25.219994 7 N s
108 10.069836 5 C pz 196 9.972237 9 C s
135 -8.825989 6 N pz 41 -8.286388 2 N s
107 -6.542884 5 C py 162 -5.637457 7 N pz
105 -4.898693 5 C s 134 4.466582 6 N py
Vector 80 Occ=0.000000D+00 E= 3.700463D-02
MO Center= 6.2D-01, 5.5D-01, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.887091 6 N s 159 -13.945208 7 N s
41 10.364088 2 N s 108 -5.677954 5 C pz
250 -5.619287 11 N s 105 4.541612 5 C s
196 -4.380648 9 C s 44 3.997386 2 N pz
162 -3.288559 7 N pz 42 3.192365 2 N px
Vector 81 Occ=0.000000D+00 E= 6.238587D-02
MO Center= 2.3D-01, 9.5D-01, -8.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.463790 2 N s 196 -10.019064 9 C s
105 8.394356 5 C s 108 -7.372814 5 C pz
252 -5.104125 11 N py 223 -4.634527 10 O s
162 -4.217661 7 N pz 161 -4.129136 7 N py
134 3.994484 6 N py 266 -3.883316 12 H s
Vector 82 Occ=0.000000D+00 E= 6.657052D-02
MO Center= 1.6D-01, 3.9D-01, -4.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.071296 7 N s 132 -10.692065 6 N s
161 -7.900317 7 N py 250 -7.456848 11 N s
14 -6.692235 1 O s 68 5.784017 3 O s
41 5.185952 2 N s 162 4.610903 7 N pz
44 -3.850173 2 N pz 135 3.669560 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.006595D-02
MO Center= 7.1D-01, 7.5D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.563739 7 N s 132 9.489455 6 N s
250 -8.100299 11 N s 252 -7.678658 11 N py
14 6.022942 1 O s 68 -5.849438 3 O s
161 -5.729835 7 N py 43 5.584971 2 N py
223 5.445274 10 O s 135 -4.395131 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.466971D-02
MO Center= 1.2D+00, 7.1D-01, -2.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -31.364766 6 N s 159 31.003174 7 N s
196 -29.088290 9 C s 105 28.890002 5 C s
108 -13.984921 5 C pz 199 -11.805674 9 C pz
197 7.435479 9 C px 106 7.158686 5 C px
107 6.980349 5 C py 162 6.922756 7 N pz
Vector 85 Occ=0.000000D+00 E= 9.032548D-02
MO Center= 6.6D-01, -1.4D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.024361 5 C s 196 -11.735775 9 C s
14 8.653399 1 O s 43 8.642311 2 N py
134 5.176147 6 N py 198 4.919049 9 C py
108 -4.594003 5 C pz 159 -4.445864 7 N s
106 4.279377 5 C px 161 -3.986722 7 N py
Vector 86 Occ=0.000000D+00 E= 1.018704D-01
MO Center= -3.2D-01, -7.7D-01, 1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.027642 2 N s 68 -15.429757 3 O s
132 -12.753367 6 N s 14 -11.485008 1 O s
159 10.730449 7 N s 44 5.417277 2 N pz
84 5.350943 4 H s 105 -5.212861 5 C s
70 4.418336 3 O py 162 4.082753 7 N pz
Vector 87 Occ=0.000000D+00 E= 1.117213D-01
MO Center= 1.1D-01, 2.6D-01, -3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.341082 11 N py 161 4.752242 7 N py
135 4.586509 6 N pz 134 -4.090681 6 N py
266 3.755893 12 H s 14 3.020442 1 O s
160 -2.797966 7 N px 101 -2.662158 5 C s
132 -2.543558 6 N s 250 2.306088 11 N s
Vector 88 Occ=0.000000D+00 E= 1.325970D-01
MO Center= -5.7D-01, 1.9D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 48.001298 7 N s 132 -39.140630 6 N s
135 19.943202 6 N pz 134 -14.745263 6 N py
162 12.363513 7 N pz 196 -11.580318 9 C s
68 10.959916 3 O s 14 -10.157031 1 O s
160 -9.852753 7 N px 43 -9.667386 2 N py
Vector 89 Occ=0.000000D+00 E= 1.467921D-01
MO Center= 3.8D-01, 7.6D-01, -9.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.937969 7 N s 132 -25.122697 6 N s
196 -11.476529 9 C s 135 8.268280 6 N pz
105 8.196494 5 C s 41 5.973973 2 N s
175 -5.899293 8 H s 162 5.774255 7 N pz
134 -5.623757 6 N py 108 -5.408011 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.569077D-01
MO Center= -1.7D-01, -1.5D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.907066 7 N s 132 -15.819409 6 N s
68 -11.929139 3 O s 41 9.958989 2 N s
135 8.447882 6 N pz 14 5.626824 1 O s
253 -4.934499 11 N pz 134 -4.535866 6 N py
162 4.464607 7 N pz 250 -4.254255 11 N s
Vector 91 Occ=0.000000D+00 E= 2.013500D-01
MO Center= -9.5D-01, -7.2D-01, 2.4D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.957364 7 N s 132 -14.729888 6 N s
84 -8.347387 4 H s 135 8.203970 6 N pz
134 -4.515184 6 N py 162 4.436231 7 N pz
71 4.255175 3 O pz 101 3.914974 5 C s
70 -3.710416 3 O py 133 -3.623594 6 N px
Vector 92 Occ=0.000000D+00 E= 2.016897D-01
MO Center= -6.6D-01, -2.0D+00, 7.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.421163 7 N s 132 -14.472813 6 N s
135 6.043181 6 N pz 276 -5.634561 13 H s
250 5.507696 11 N s 162 4.375486 7 N pz
41 -4.151923 2 N s 134 -3.742090 6 N py
266 -3.182177 12 H s 133 -3.111798 6 N px
Vector 93 Occ=0.000000D+00 E= 2.480463D-01
MO Center= -6.2D-02, -5.7D-01, 4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.558150 7 N s 41 -10.277849 2 N s
132 -6.963393 6 N s 68 6.417646 3 O s
105 6.258595 5 C s 250 -4.678296 11 N s
135 4.628930 6 N pz 103 -4.328773 5 C py
196 -3.956761 9 C s 134 -3.907179 6 N py
Vector 94 Occ=0.000000D+00 E= 2.542902D-01
MO Center= -8.6D-02, -5.0D-01, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.132381 2 N s 250 -7.248535 11 N s
14 -7.048953 1 O s 132 -6.815733 6 N s
108 -5.496594 5 C pz 159 5.261969 7 N s
105 4.258568 5 C s 44 4.098033 2 N pz
43 -4.071243 2 N py 266 3.856389 12 H s
Vector 95 Occ=0.000000D+00 E= 2.629875D-01
MO Center= 1.6D-01, 3.2D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.501641 3 O s 132 -6.867080 6 N s
250 -6.708908 11 N s 43 -6.051480 2 N py
14 -5.643242 1 O s 44 -5.157905 2 N pz
175 4.236848 8 H s 159 3.814511 7 N s
135 3.560307 6 N pz 223 3.334850 10 O s
Vector 96 Occ=0.000000D+00 E= 2.669892D-01
MO Center= 2.1D-01, 7.9D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.172247 6 N s 159 -6.839762 7 N s
175 -3.895802 8 H s 161 3.805990 7 N py
135 -3.484153 6 N pz 252 2.806338 11 N py
162 -2.564904 7 N pz 266 1.797507 12 H s
196 -1.531870 9 C s 160 1.448761 7 N px
Vector 97 Occ=0.000000D+00 E= 2.790317D-01
MO Center= 1.0D-01, 3.0D-01, -4.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.077432 7 N s 175 -6.605644 8 H s
161 6.111190 7 N py 68 5.631354 3 O s
41 -5.004697 2 N s 196 5.000650 9 C s
250 -4.727795 11 N s 43 -4.302452 2 N py
134 -4.172928 6 N py 276 -4.160352 13 H s
Vector 98 Occ=0.000000D+00 E= 2.895450D-01
MO Center= 2.1D-01, -2.8D-01, -2.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.748287 5 C s 250 -9.032663 11 N s
43 6.408781 2 N py 108 -5.425005 5 C pz
132 -5.347005 6 N s 14 4.838987 1 O s
266 4.697391 12 H s 161 4.414569 7 N py
196 -4.206690 9 C s 68 -4.030696 3 O s
Vector 99 Occ=0.000000D+00 E= 2.914309D-01
MO Center= 3.1D-01, -9.6D-02, -6.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.252383 7 N s 132 -11.667153 6 N s
196 -4.619099 9 C s 105 4.468507 5 C s
135 4.041904 6 N pz 266 3.605181 12 H s
44 3.088486 2 N pz 108 -3.065099 5 C pz
192 -3.079695 9 C s 252 2.673798 11 N py
Vector 100 Occ=0.000000D+00 E= 3.214326D-01
MO Center= 3.8D-01, -6.8D-02, -5.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.429985 2 N s 266 -4.840677 12 H s
101 4.529930 5 C s 251 4.328609 11 N px
68 -4.137843 3 O s 252 -3.807316 11 N py
253 -3.773010 11 N pz 198 3.334388 9 C py
14 -3.182586 1 O s 108 -3.043411 5 C pz
Vector 101 Occ=0.000000D+00 E= 3.327566D-01
MO Center= -6.5D-01, -4.9D-01, 1.1D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.010519 2 N s 108 -7.975487 5 C pz
101 -7.239342 5 C s 68 -6.716286 3 O s
196 -6.553040 9 C s 104 -4.911069 5 C pz
159 -4.537022 7 N s 44 4.385458 2 N pz
37 4.361187 2 N s 107 3.176863 5 C py
Vector 102 Occ=0.000000D+00 E= 3.345614D-01
MO Center= 1.3D-01, 5.4D-01, -5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.631285 7 N s 105 5.419032 5 C s
41 -3.205170 2 N s 102 -2.584740 5 C px
196 -2.452585 9 C s 104 2.403350 5 C pz
250 2.144461 11 N s 101 -2.059447 5 C s
68 1.880266 3 O s 14 1.835359 1 O s
Vector 103 Occ=0.000000D+00 E= 3.377238D-01
MO Center= 7.2D-02, 9.3D-01, -6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.931068 7 N s 132 -7.048050 6 N s
135 3.903877 6 N pz 101 2.959273 5 C s
250 -2.888069 11 N s 160 -2.856362 7 N px
41 -2.648467 2 N s 105 -2.488873 5 C s
102 2.282663 5 C px 196 2.258268 9 C s
Vector 104 Occ=0.000000D+00 E= 3.613236D-01
MO Center= 2.2D-01, 3.9D-01, -3.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.286539 2 N s 250 -6.833831 11 N s
108 -6.575062 5 C pz 196 -6.250848 9 C s
14 -4.505597 1 O s 194 -4.220885 9 C py
68 -3.991520 3 O s 252 -3.924540 11 N py
162 -3.667674 7 N pz 101 -3.525404 5 C s
Vector 105 Occ=0.000000D+00 E= 3.762995D-01
MO Center= -4.0D-01, -3.6D-01, 3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.336431 7 N s 132 -8.170721 6 N s
196 -6.731092 9 C s 108 -5.436515 5 C pz
135 5.406189 6 N pz 250 -5.251790 11 N s
105 4.977086 5 C s 41 4.846436 2 N s
106 4.681848 5 C px 134 -2.942714 6 N py
Vector 106 Occ=0.000000D+00 E= 3.815420D-01
MO Center= -2.1D-02, 8.2D-01, -5.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.263931 11 N s 105 -5.195413 5 C s
101 -5.120112 5 C s 246 4.035711 11 N s
104 3.327768 5 C pz 223 -3.223522 10 O s
252 3.030610 11 N py 132 2.824546 6 N s
108 2.698362 5 C pz 194 2.709131 9 C py
Vector 107 Occ=0.000000D+00 E= 4.094809D-01
MO Center= -2.1D-02, -1.7D-02, 3.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.441743 6 N s 41 -6.063692 2 N s
101 -5.655640 5 C s 159 -4.360808 7 N s
128 3.881723 6 N s 161 3.487403 7 N py
107 -3.379346 5 C py 252 3.017495 11 N py
266 2.829032 12 H s 42 -2.440777 2 N px
Vector 108 Occ=0.000000D+00 E= 4.165355D-01
MO Center= -1.0D-01, -6.0D-02, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.904725 7 N s 132 -8.805601 6 N s
105 8.090892 5 C s 196 -7.107113 9 C s
101 5.026487 5 C s 43 -4.349070 2 N py
68 4.085436 3 O s 135 3.863379 6 N pz
134 -3.440021 6 N py 251 2.897145 11 N px
Vector 109 Occ=0.000000D+00 E= 4.278282D-01
MO Center= -2.5D-01, 3.7D-01, 1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.088052 2 N s 105 -8.910845 5 C s
159 -5.876585 7 N s 161 -5.477318 7 N py
196 5.449080 9 C s 14 -5.285135 1 O s
175 5.032283 8 H s 252 -4.161514 11 N py
135 -4.009043 6 N pz 134 3.852720 6 N py
Vector 110 Occ=0.000000D+00 E= 4.339074D-01
MO Center= -1.5D-01, -8.8D-03, 2.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.169475 5 C s 132 -8.996048 6 N s
250 -8.875639 11 N s 196 -8.775113 9 C s
108 -7.684167 5 C pz 159 7.689101 7 N s
101 6.808266 5 C s 223 5.807385 10 O s
252 -4.858492 11 N py 246 -4.260963 11 N s
Vector 111 Occ=0.000000D+00 E= 4.428016D-01
MO Center= -2.5D-01, 5.6D-01, 4.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.183660 5 C s 196 -7.831324 9 C s
41 -5.979374 2 N s 106 4.176002 5 C px
223 4.051709 10 O s 42 -3.353052 2 N px
108 -3.333494 5 C pz 132 2.743350 6 N s
103 -2.726270 5 C py 195 2.704686 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.538157D-01
MO Center= -1.3D-02, 4.4D-02, 2.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.601003 9 C s 132 -7.097578 6 N s
101 5.910000 5 C s 223 -5.609815 10 O s
103 5.248527 5 C py 196 4.912931 9 C s
104 -4.720756 5 C pz 14 4.209939 1 O s
252 -3.798064 11 N py 250 -3.732347 11 N s
Vector 113 Occ=0.000000D+00 E= 4.706207D-01
MO Center= -5.3D-02, -1.0D-01, 2.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.216632 7 N s 132 14.280302 6 N s
196 10.071772 9 C s 135 -7.553307 6 N pz
108 7.430752 5 C pz 105 -6.148291 5 C s
41 -5.967390 2 N s 134 4.413297 6 N py
133 3.793274 6 N px 162 -3.418329 7 N pz
Vector 114 Occ=0.000000D+00 E= 4.746339D-01
MO Center= 1.5D-01, -9.6D-02, -2.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.482869 5 C s 192 8.393137 9 C s
223 -5.484127 10 O s 105 4.630501 5 C s
14 -4.400326 1 O s 250 -3.922282 11 N s
41 -3.743281 2 N s 132 3.684611 6 N s
252 -3.161185 11 N py 37 -3.127152 2 N s
Vector 115 Occ=0.000000D+00 E= 5.148997D-01
MO Center= -2.0D-01, -1.5D-01, 2.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.925619 2 N s 196 -5.679487 9 C s
14 -4.763800 1 O s 134 4.001077 6 N py
108 -3.590356 5 C pz 107 3.074319 5 C py
132 -3.043349 6 N s 223 -2.964067 10 O s
105 2.900944 5 C s 103 2.848190 5 C py
Vector 116 Occ=0.000000D+00 E= 5.280819D-01
MO Center= -3.4D-01, -4.3D-01, 5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.500808 5 C s 105 3.709473 5 C s
68 -3.007664 3 O s 37 -2.825761 2 N s
44 2.633327 2 N pz 104 2.452620 5 C pz
159 2.423410 7 N s 103 -2.263444 5 C py
196 -2.176425 9 C s 14 -1.908263 1 O s
Vector 117 Occ=0.000000D+00 E= 5.319321D-01
MO Center= 1.4D-02, 7.3D-01, -6.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.221270 6 N s 159 -15.177931 7 N s
105 -8.122374 5 C s 196 6.926354 9 C s
223 -6.694121 10 O s 250 4.789273 11 N s
195 -4.446345 9 C pz 194 4.340446 9 C py
135 -3.951569 6 N pz 162 -3.864960 7 N pz
Vector 118 Occ=0.000000D+00 E= 5.366566D-01
MO Center= 2.4D-01, 1.8D-01, -7.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.198322 7 N s 41 -10.251231 2 N s
132 -9.644548 6 N s 192 -8.725413 9 C s
250 7.407749 11 N s 196 -7.147857 9 C s
14 4.812352 1 O s 105 3.955607 5 C s
157 -3.894777 7 N py 248 3.752394 11 N py
Vector 119 Occ=0.000000D+00 E= 5.490221D-01
MO Center= 2.7D-01, 3.4D-01, -4.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.107185 2 N s 132 -5.066578 6 N s
192 3.621135 9 C s 250 -3.497764 11 N s
135 3.025979 6 N pz 159 2.981788 7 N s
14 -2.908282 1 O s 157 2.582593 7 N py
195 2.545697 9 C pz 108 -2.517670 5 C pz
Vector 120 Occ=0.000000D+00 E= 5.770642D-01
MO Center= 8.4D-02, -1.3D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.751435 7 N s 132 14.349773 6 N s
101 -5.948537 5 C s 155 4.794374 7 N s
37 4.419711 2 N s 250 -4.324056 11 N s
162 -4.219235 7 N pz 135 -3.987126 6 N pz
41 3.634676 2 N s 196 3.463587 9 C s
Vector 121 Occ=0.000000D+00 E= 5.936720D-01
MO Center= 6.5D-02, -1.1D+00, 9.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.115038 9 C s 14 2.981692 1 O s
43 2.735974 2 N py 107 -2.609319 5 C py
12 2.492147 1 O py 275 2.279235 13 H s
132 2.127948 6 N s 159 -1.928602 7 N s
10 -1.826682 1 O s 68 -1.834543 3 O s
Vector 122 Occ=0.000000D+00 E= 6.159720D-01
MO Center= 8.0D-03, -2.8D-01, 5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.176148 6 N s 105 -7.068595 5 C s
246 -5.400733 11 N s 196 5.296984 9 C s
41 4.688624 2 N s 104 -3.886378 5 C pz
192 3.571231 9 C s 102 3.146268 5 C px
250 -3.129775 11 N s 252 -2.868645 11 N py
Vector 123 Occ=0.000000D+00 E= 6.369129D-01
MO Center= -5.6D-01, -4.3D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.103767 6 N s 159 -7.466102 7 N s
103 -4.811569 5 C py 40 3.965572 2 N pz
68 -3.111653 3 O s 43 2.770544 2 N py
135 -2.469894 6 N pz 161 -2.427449 7 N py
134 2.377759 6 N py 14 2.293597 1 O s
Vector 124 Occ=0.000000D+00 E= 6.523669D-01
MO Center= 3.0D-01, 4.6D-01, -5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.097297 2 N s 250 -5.833945 11 N s
252 -4.932429 11 N py 161 -4.500105 7 N py
68 -4.335686 3 O s 266 -4.293754 12 H s
155 -4.192676 7 N s 248 -3.501127 11 N py
175 3.003880 8 H s 246 2.749476 11 N s
Vector 125 Occ=0.000000D+00 E= 6.684082D-01
MO Center= 8.9D-02, 3.5D-01, -4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.495584 6 N s 159 -12.043456 7 N s
41 -8.664447 2 N s 196 6.221604 9 C s
192 5.601569 9 C s 101 -4.021441 5 C s
105 -4.029011 5 C s 103 -3.955437 5 C py
108 3.901080 5 C pz 128 3.786790 6 N s
Vector 126 Occ=0.000000D+00 E= 6.878736D-01
MO Center= 1.7D-01, 2.1D-01, -3.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.601428 6 N s 250 -5.022959 11 N s
159 -4.752095 7 N s 155 -4.039105 7 N s
192 3.249958 9 C s 252 -2.576020 11 N py
195 2.486909 9 C pz 101 -2.293751 5 C s
14 -2.245309 1 O s 196 2.233204 9 C s
Vector 127 Occ=0.000000D+00 E= 6.952074D-01
MO Center= -3.4D-02, -1.2D-01, -8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.067463 11 N s 101 8.004411 5 C s
196 7.153091 9 C s 159 5.687682 7 N s
41 -5.436054 2 N s 132 -4.577457 6 N s
195 4.194294 9 C pz 192 3.859972 9 C s
108 3.616476 5 C pz 105 -3.556964 5 C s
Vector 128 Occ=0.000000D+00 E= 7.100196D-01
MO Center= -3.9D-01, -7.5D-02, 1.1D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.958137 7 N s 132 10.892609 6 N s
161 3.888072 7 N py 196 3.606903 9 C s
246 -3.466252 11 N s 103 -3.422102 5 C py
105 -3.082394 5 C s 135 -2.170134 6 N pz
102 2.070659 5 C px 162 -1.976784 7 N pz
Vector 129 Occ=0.000000D+00 E= 7.400492D-01
MO Center= -2.5D-01, -7.2D-02, 8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.810702 7 N s 132 -12.256129 6 N s
196 -5.929550 9 C s 105 5.032572 5 C s
161 -4.764135 7 N py 155 -4.739723 7 N s
250 -3.747661 11 N s 101 3.617958 5 C s
162 3.611017 7 N pz 252 -3.540927 11 N py
Vector 130 Occ=0.000000D+00 E= 7.497741D-01
MO Center= 9.2D-02, 4.1D-01, 3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -2.768306 7 N py 14 2.753064 1 O s
192 -2.208570 9 C s 250 -2.214429 11 N s
43 2.174891 2 N py 68 -2.017052 3 O s
105 1.940807 5 C s 253 -1.867171 11 N pz
246 1.825786 11 N s 107 -1.781990 5 C py
Vector 131 Occ=0.000000D+00 E= 7.565655D-01
MO Center= -2.3D-01, -8.8D-03, 7.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.156823 6 N s 159 -11.873584 7 N s
135 -4.973130 6 N pz 196 3.728654 9 C s
250 -2.997013 11 N s 105 -2.836547 5 C s
37 -2.725242 2 N s 134 2.731242 6 N py
160 2.713189 7 N px 162 -2.688853 7 N pz
Vector 132 Occ=0.000000D+00 E= 7.671622D-01
MO Center= -2.1D-01, 5.7D-01, 1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.807189 7 N s 132 -9.469740 6 N s
135 4.229578 6 N pz 162 3.403863 7 N pz
41 -2.369544 2 N s 155 -2.375244 7 N s
161 -2.372426 7 N py 64 -2.224360 3 O s
134 -2.146377 6 N py 37 2.040849 2 N s
Vector 133 Occ=0.000000D+00 E= 7.902682D-01
MO Center= -7.9D-03, -4.9D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.595098 9 C s 192 3.833618 9 C s
105 -3.576538 5 C s 14 -3.149500 1 O s
134 -3.014555 6 N py 103 -2.716832 5 C py
108 2.609315 5 C pz 132 2.602790 6 N s
246 -2.598474 11 N s 159 2.556926 7 N s
Vector 134 Occ=0.000000D+00 E= 7.988269D-01
MO Center= 8.7D-01, 1.7D-01, -1.1D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.401323 6 N s 192 2.210689 9 C s
220 2.005375 10 O px 101 -1.993219 5 C s
223 -1.851763 10 O s 39 1.525735 2 N py
42 1.474198 2 N px 219 -1.434446 10 O s
197 1.346583 9 C px 250 -1.326589 11 N s
Vector 135 Occ=0.000000D+00 E= 8.186996D-01
MO Center= 1.2D+00, 3.9D-01, -1.9D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.122442 9 C s 105 6.738259 5 C s
223 -5.940287 10 O s 196 -4.716023 9 C s
219 -4.709758 10 O s 104 -3.811171 5 C pz
246 -3.765628 11 N s 222 -3.621228 10 O pz
199 -3.598261 9 C pz 102 3.005114 5 C px
Vector 136 Occ=0.000000D+00 E= 8.247560D-01
MO Center= 1.7D-01, -2.9D-01, 2.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.799226 7 N s 132 7.718793 6 N s
101 4.868957 5 C s 41 4.525800 2 N s
68 -4.106272 3 O s 135 -3.261746 6 N pz
70 2.876286 3 O py 84 2.650803 4 H s
44 2.548278 2 N pz 196 2.498584 9 C s
Vector 137 Occ=0.000000D+00 E= 8.478084D-01
MO Center= 5.7D-01, -1.2D-01, -7.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.523111 5 C s 159 -7.030504 7 N s
246 -5.174961 11 N s 132 4.961178 6 N s
37 -4.818332 2 N s 105 3.391761 5 C s
103 -2.872279 5 C py 135 -1.964068 6 N pz
249 -1.897023 11 N pz 198 1.866991 9 C py
Vector 138 Occ=0.000000D+00 E= 8.517163D-01
MO Center= 1.2D-01, 3.0D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.179986 6 N s 41 3.982177 2 N s
196 -3.834937 9 C s 159 3.062645 7 N s
107 2.744076 5 C py 105 2.577709 5 C s
101 -2.304495 5 C s 250 2.234236 11 N s
108 -2.201435 5 C pz 199 -1.896001 9 C pz
Vector 139 Occ=0.000000D+00 E= 8.522276D-01
MO Center= 4.0D-01, 2.4D-01, -7.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.607054 2 N s 14 4.206845 1 O s
250 -3.973440 11 N s 68 3.791896 3 O s
37 -3.389963 2 N s 132 3.307009 6 N s
101 2.941477 5 C s 192 -2.756142 9 C s
196 1.974881 9 C s 12 1.875315 1 O py
Vector 140 Occ=0.000000D+00 E= 8.875663D-01
MO Center= -4.0D-01, 2.1D-03, 8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.724565 2 N s 37 5.371829 2 N s
68 -4.658458 3 O s 105 -4.601382 5 C s
196 3.869603 9 C s 155 2.913737 7 N s
132 2.845296 6 N s 67 2.444539 3 O pz
104 -2.294397 5 C pz 159 -2.272662 7 N s
Vector 141 Occ=0.000000D+00 E= 9.056952D-01
MO Center= 9.5D-02, 7.6D-01, -4.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.113967 6 N s 159 -8.497293 7 N s
128 -7.569695 6 N s 155 7.222842 7 N s
196 6.819823 9 C s 103 6.374810 5 C py
105 -6.174922 5 C s 192 -5.766267 9 C s
41 -5.055304 2 N s 195 -4.702867 9 C pz
Vector 142 Occ=0.000000D+00 E= 9.488520D-01
MO Center= 1.2D-01, 1.9D-02, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.727535 7 N s 192 -6.591481 9 C s
132 -6.319129 6 N s 246 5.285669 11 N s
37 -4.659108 2 N s 104 4.499289 5 C pz
41 -3.139863 2 N s 128 3.051444 6 N s
102 -2.878838 5 C px 156 2.788533 7 N px
Vector 143 Occ=0.000000D+00 E= 9.599616D-01
MO Center= -1.5D-01, -8.8D-01, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.484565 5 C s 249 -3.144298 11 N pz
104 -3.043720 5 C pz 276 2.755492 13 H s
41 -2.632153 2 N s 246 -2.578795 11 N s
14 2.377005 1 O s 250 -2.253740 11 N s
247 2.177993 11 N px 10 -2.164519 1 O s
Vector 144 Occ=0.000000D+00 E= 9.949559D-01
MO Center= 4.1D-01, -4.0D-01, -5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.328846 5 C s 249 -7.253193 11 N pz
194 6.760213 9 C py 192 -6.081749 9 C s
247 4.121662 11 N px 128 -3.632453 6 N s
104 -3.475155 5 C pz 253 -3.112509 11 N pz
158 2.961490 7 N pz 132 -2.853584 6 N s
Vector 145 Occ=0.000000D+00 E= 1.015184D+00
MO Center= 3.6D-02, 6.5D-01, -5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.184903 2 N s 246 -4.178322 11 N s
128 3.744755 6 N s 132 -3.761475 6 N s
161 -3.545939 7 N py 155 -3.299327 7 N s
175 3.292874 8 H s 250 -3.183595 11 N s
252 -3.047227 11 N py 159 2.955878 7 N s
Vector 146 Occ=0.000000D+00 E= 1.024246D+00
MO Center= -8.4D-02, -1.7D-01, 6.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.897628 9 C s 84 -3.649000 4 H s
41 3.347766 2 N s 161 2.930631 7 N py
101 -2.608251 5 C s 249 2.617630 11 N pz
71 2.159816 3 O pz 158 2.030865 7 N pz
134 -1.967146 6 N py 175 -1.932896 8 H s
Vector 147 Occ=0.000000D+00 E= 1.047237D+00
MO Center= -1.1D-01, -2.9D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.007003 2 N s 128 -4.848891 6 N s
192 4.479499 9 C s 158 3.738493 7 N pz
276 -3.083232 13 H s 156 -2.631476 7 N px
131 2.118893 6 N pz 250 -2.040897 11 N s
104 -1.947897 5 C pz 132 1.888145 6 N s
Vector 148 Occ=0.000000D+00 E= 1.052009D+00
MO Center= 1.7D-01, 3.5D-02, -3.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.399823 7 N s 128 5.594988 6 N s
246 -4.786627 11 N s 158 -4.392078 7 N pz
266 4.239180 12 H s 37 4.216047 2 N s
132 -4.115210 6 N s 250 -3.817626 11 N s
41 3.552076 2 N s 194 -3.338039 9 C py
Vector 149 Occ=0.000000D+00 E= 1.072765D+00
MO Center= 3.9D-01, 2.9D-01, -9.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.824526 11 N s 250 5.420040 11 N s
105 -4.096013 5 C s 155 -4.109837 7 N s
101 -3.725303 5 C s 266 -3.567439 12 H s
175 3.411845 8 H s 159 -3.369270 7 N s
196 2.917171 9 C s 108 2.689737 5 C pz
Vector 150 Occ=0.000000D+00 E= 1.093706D+00
MO Center= -5.3D-01, -6.1D-01, 1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.224520 7 N s 132 -9.628237 6 N s
101 8.485584 5 C s 41 -6.289837 2 N s
68 5.995944 3 O s 84 -5.351346 4 H s
37 -5.094440 2 N s 135 4.869442 6 N pz
192 -4.634832 9 C s 105 4.050965 5 C s
Vector 151 Occ=0.000000D+00 E= 1.126190D+00
MO Center= -1.0D-01, 4.5D-01, -9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.297897 9 C s 37 -1.743579 2 N s
128 -1.652092 6 N s 103 1.535679 5 C py
39 -1.439618 2 N py 248 -1.429539 11 N py
64 1.394147 3 O s 196 -1.379053 9 C s
108 -1.307458 5 C pz 105 1.269407 5 C s
Vector 152 Occ=0.000000D+00 E= 1.157514D+00
MO Center= 3.1D-01, 6.2D-01, -7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.153148 6 N s 159 -5.251747 7 N s
14 4.835399 1 O s 175 -3.939969 8 H s
161 3.003565 7 N py 250 2.988495 11 N s
219 -2.903823 10 O s 155 2.803510 7 N s
41 -2.686916 2 N s 43 2.691521 2 N py
Vector 153 Occ=0.000000D+00 E= 1.214993D+00
MO Center= 4.0D-02, -4.1D-02, -1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.744762 9 C py 248 4.734053 11 N py
43 -3.942086 2 N py 41 -3.424651 2 N s
68 3.425607 3 O s 250 3.327062 11 N s
246 3.283333 11 N s 252 2.960108 11 N py
14 -2.924202 1 O s 266 2.592769 12 H s
Vector 154 Occ=0.000000D+00 E= 1.230364D+00
MO Center= -4.0D-02, -6.2D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.266670 1 O s 132 6.390280 6 N s
159 -6.339610 7 N s 41 -5.452062 2 N s
101 -3.435606 5 C s 10 -3.153301 1 O s
196 3.070025 9 C s 108 2.615238 5 C pz
276 -2.616432 13 H s 135 -2.292165 6 N pz
Vector 155 Occ=0.000000D+00 E= 1.241571D+00
MO Center= -1.5D-01, -1.8D-01, 3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.373568 2 N s 68 -7.004087 3 O s
14 -6.651560 1 O s 159 5.620102 7 N s
132 -5.440037 6 N s 196 -4.678573 9 C s
108 -4.358213 5 C pz 44 3.428415 2 N pz
10 2.783076 1 O s 246 -2.639167 11 N s
Vector 156 Occ=0.000000D+00 E= 1.250990D+00
MO Center= -7.3D-02, -8.6D-01, 4.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.438886 9 C s 14 -5.547099 1 O s
41 4.416164 2 N s 248 -2.779729 11 N py
43 -2.366876 2 N py 40 1.972116 2 N pz
159 1.940362 7 N s 42 1.877298 2 N px
266 -1.851752 12 H s 246 -1.788584 11 N s
Vector 157 Occ=0.000000D+00 E= 1.273027D+00
MO Center= -5.9D-01, -1.2D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.939470 3 O s 14 -6.368640 1 O s
132 6.152369 6 N s 159 -6.067310 7 N s
64 -5.196085 3 O s 37 4.093318 2 N s
43 -3.787564 2 N py 101 -3.733974 5 C s
44 -3.440078 2 N pz 135 -2.469880 6 N pz
Vector 158 Occ=0.000000D+00 E= 1.279849D+00
MO Center= 1.1D-01, 4.8D-01, -4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.866916 9 C s 101 2.976961 5 C s
155 -2.913861 7 N s 14 -2.803758 1 O s
219 -2.796587 10 O s 157 2.688989 7 N py
246 -2.681515 11 N s 68 2.652416 3 O s
104 -2.473212 5 C pz 196 2.048268 9 C s
Vector 159 Occ=0.000000D+00 E= 1.309049D+00
MO Center= 1.6D-02, 5.9D-01, -3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.268536 7 N s 132 -6.751745 6 N s
105 6.576200 5 C s 196 -6.360509 9 C s
195 4.431703 9 C pz 157 4.140704 7 N py
175 -4.002261 8 H s 135 3.923561 6 N pz
108 -3.889016 5 C pz 155 -3.594812 7 N s
Vector 160 Occ=0.000000D+00 E= 1.320043D+00
MO Center= -1.3D-01, -3.9D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.747420 2 N s 14 -6.603423 1 O s
192 4.564053 9 C s 37 4.131528 2 N s
104 -4.011867 5 C pz 68 -3.823602 3 O s
246 -3.830616 11 N s 105 -3.103222 5 C s
248 -3.113427 11 N py 250 -2.886854 11 N s
Vector 161 Occ=0.000000D+00 E= 1.344193D+00
MO Center= 1.3D-01, 2.6D-01, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.723466 9 C s 219 -5.400153 10 O s
37 4.837714 2 N s 103 3.403966 5 C py
41 2.917283 2 N s 101 -2.910412 5 C s
195 -2.626254 9 C pz 104 -2.491526 5 C pz
107 2.157851 5 C py 128 -2.082688 6 N s
Vector 162 Occ=0.000000D+00 E= 1.363191D+00
MO Center= 2.3D-02, -1.4D-01, 7.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.809578 5 C s 37 -6.330773 2 N s
41 -5.211811 2 N s 219 4.756722 10 O s
40 4.239597 2 N pz 103 -4.024841 5 C py
192 -4.044391 9 C s 246 -3.695519 11 N s
195 3.663636 9 C pz 105 2.885482 5 C s
Vector 163 Occ=0.000000D+00 E= 1.387733D+00
MO Center= -4.1D-01, -4.3D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.966484 5 C s 37 -6.447646 2 N s
41 -6.179680 2 N s 128 -3.947366 6 N s
105 3.562246 5 C s 159 3.272178 7 N s
132 -2.973306 6 N s 40 2.533661 2 N pz
14 2.414528 1 O s 38 -2.309409 2 N px
Vector 164 Occ=0.000000D+00 E= 1.400653D+00
MO Center= 4.8D-01, -1.6D-02, -7.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.226553 5 C pz 101 -5.586669 5 C s
249 4.288747 11 N pz 250 4.159764 11 N s
14 -4.025154 1 O s 102 -3.849754 5 C px
247 -3.829334 11 N px 246 3.567098 11 N s
248 3.551646 11 N py 37 -3.464937 2 N s
Vector 165 Occ=0.000000D+00 E= 1.411518D+00
MO Center= -1.7D-01, -1.1D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.217717 5 C s 37 -6.930505 2 N s
128 -6.941443 6 N s 192 5.017150 9 C s
219 -4.335150 10 O s 157 -4.031206 7 N py
158 3.516312 7 N pz 14 -3.430636 1 O s
39 -3.388573 2 N py 195 -3.100384 9 C pz
Vector 166 Occ=0.000000D+00 E= 1.446747D+00
MO Center= -2.3D-01, -3.2D-01, 5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.473151 9 C s 246 -5.224909 11 N s
37 4.786709 2 N s 132 4.796763 6 N s
159 -3.657965 7 N s 219 -3.356560 10 O s
104 -2.875824 5 C pz 102 2.397088 5 C px
196 2.054568 9 C s 101 -1.942331 5 C s
Vector 167 Occ=0.000000D+00 E= 1.500187D+00
MO Center= 5.3D-01, 4.4D-01, -9.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.588731 2 N s 195 3.562605 9 C pz
196 -2.898972 9 C s 219 2.561624 10 O s
68 -2.405003 3 O s 105 2.344936 5 C s
108 -2.253376 5 C pz 223 2.213312 10 O s
248 -2.208826 11 N py 250 -1.996744 11 N s
Vector 168 Occ=0.000000D+00 E= 1.530355D+00
MO Center= -8.7D-02, 3.2D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.446962 6 N s 155 -7.097575 7 N s
159 6.493515 7 N s 41 -6.132426 2 N s
37 -4.758234 2 N s 131 -4.126590 6 N pz
132 -4.035440 6 N s 103 -3.923236 5 C py
248 3.928526 11 N py 265 3.884965 12 H s
Vector 169 Occ=0.000000D+00 E= 1.575549D+00
MO Center= -2.7D-03, 2.0D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.036671 6 N s 101 -6.334482 5 C s
132 6.157529 6 N s 159 -4.774717 7 N s
103 -4.654831 5 C py 130 -3.469046 6 N py
195 3.258968 9 C pz 155 -2.833447 7 N s
41 2.679659 2 N s 193 -2.468053 9 C px
Vector 170 Occ=0.000000D+00 E= 1.598684D+00
MO Center= 2.8D-01, 3.7D-01, -6.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.164166 11 N s 192 -10.911236 9 C s
101 -10.020146 5 C s 155 6.242875 7 N s
37 3.852331 2 N s 132 -3.719995 6 N s
41 3.666124 2 N s 252 3.127505 11 N py
159 3.098000 7 N s 195 -2.993844 9 C pz
Vector 171 Occ=0.000000D+00 E= 1.625814D+00
MO Center= -8.1D-02, 8.0D-03, 8.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.901985 7 N s 155 11.242859 7 N s
132 9.626320 6 N s 128 -8.316993 6 N s
192 -6.149589 9 C s 246 5.691271 11 N s
195 -5.220976 9 C pz 250 4.302355 11 N s
158 4.188397 7 N pz 135 -4.080575 6 N pz
Vector 172 Occ=0.000000D+00 E= 1.641329D+00
MO Center= 9.8D-02, 3.1D-01, -3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.322285 7 N s 155 -9.403925 7 N s
132 -9.208156 6 N s 246 9.082909 11 N s
128 6.367382 6 N s 101 -4.465959 5 C s
265 -3.676434 12 H s 192 -3.517228 9 C s
131 -3.484643 6 N pz 162 3.439234 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.665722D+00
MO Center= -4.0D-01, -3.6D-01, 8.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.001876 6 N s 132 5.173376 6 N s
101 -4.878223 5 C s 155 -4.506899 7 N s
159 -3.838054 7 N s 103 -3.519120 5 C py
130 -2.834718 6 N py 250 -2.654054 11 N s
195 2.276422 9 C pz 192 2.194153 9 C s
Vector 174 Occ=0.000000D+00 E= 1.722501D+00
MO Center= 9.3D-02, 6.4D-01, -5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.724290 11 N s 155 -4.307815 7 N s
192 -4.155948 9 C s 174 3.797931 8 H s
161 -3.693252 7 N py 196 -3.563197 9 C s
195 -3.086461 9 C pz 157 -2.926966 7 N py
175 2.772431 8 H s 41 2.751274 2 N s
Vector 175 Occ=0.000000D+00 E= 1.750972D+00
MO Center= -3.7D-01, -6.7D-01, 8.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.562347 6 N s 155 3.501222 7 N s
246 3.368185 11 N s 103 3.313163 5 C py
192 -3.205278 9 C s 195 -2.077323 9 C pz
250 1.783113 11 N s 193 1.568435 9 C px
37 1.458514 2 N s 64 1.453273 3 O s
Vector 176 Occ=0.000000D+00 E= 1.769174D+00
MO Center= 9.9D-01, 7.1D-01, -1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.843279 11 N s 128 -1.383898 6 N s
155 1.232472 7 N s 195 -1.216100 9 C pz
207 -1.198828 9 C d 0 101 -1.094229 5 C s
158 1.038631 7 N pz 220 -1.041449 10 O px
234 -1.023553 10 O d 0 193 1.015925 9 C px
Vector 177 Occ=0.000000D+00 E= 1.825854D+00
MO Center= -8.9D-02, -2.5D-01, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.958336 2 N s 155 3.821826 7 N s
174 -3.703788 8 H s 103 3.144401 5 C py
108 -3.083219 5 C pz 104 -2.708822 5 C pz
40 -2.482228 2 N pz 196 -2.337146 9 C s
107 2.216670 5 C py 246 -2.138918 11 N s
Vector 178 Occ=0.000000D+00 E= 1.869143D+00
MO Center= 3.4D-02, -1.7D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.005767 5 C s 250 -4.629739 11 N s
128 -3.664801 6 N s 265 -2.939999 12 H s
105 2.891858 5 C s 275 2.726311 13 H s
248 -2.709257 11 N py 195 2.466042 9 C pz
219 2.216506 10 O s 246 -2.204709 11 N s
Vector 179 Occ=0.000000D+00 E= 1.904510D+00
MO Center= -1.0D-01, -1.3D+00, 8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088103 1 O s 275 -6.027433 13 H s
41 5.687308 2 N s 246 3.336474 11 N s
11 -3.104062 1 O px 265 -3.059439 12 H s
39 2.248889 2 N py 108 -2.122227 5 C pz
250 -2.014067 11 N s 282 -1.919930 13 H py
Vector 180 Occ=0.000000D+00 E= 1.921774D+00
MO Center= -2.5D-01, -9.0D-01, 9.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.897011 2 N py 64 -3.892556 3 O s
246 -3.761335 11 N s 10 3.665806 1 O s
128 3.411111 6 N s 83 3.081979 4 H s
265 2.892433 12 H s 101 -2.532691 5 C s
12 2.382669 1 O py 41 1.956692 2 N s
Vector 181 Occ=0.000000D+00 E= 1.972919D+00
MO Center= -8.0D-01, -1.6D-01, 1.7D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.750514 4 H s 64 -5.953549 3 O s
66 2.903898 3 O py 67 -2.873712 3 O pz
132 2.876731 6 N s 41 2.432288 2 N s
159 -2.423515 7 N s 250 -2.312230 11 N s
91 -2.101093 4 H pz 90 2.016728 4 H py
Vector 182 Occ=0.000000D+00 E= 2.044467D+00
MO Center= -5.8D-01, -7.5D-01, 1.5D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.220819 2 N s 64 -5.918256 3 O s
159 -5.538975 7 N s 132 5.244608 6 N s
101 -3.955507 5 C s 41 -3.351594 2 N s
105 -3.326481 5 C s 196 3.257123 9 C s
108 2.610662 5 C pz 250 2.347193 11 N s
Vector 183 Occ=0.000000D+00 E= 2.071523D+00
MO Center= -5.2D-01, -9.3D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.756245 2 N s 10 -4.980865 1 O s
64 -4.851092 3 O s 101 -3.205918 5 C s
196 3.181593 9 C s 66 2.836118 3 O py
105 -2.672135 5 C s 83 2.563762 4 H s
103 2.574919 5 C py 41 -2.478471 2 N s
Vector 184 Occ=0.000000D+00 E= 2.148452D+00
MO Center= 2.3D-01, 2.7D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.045283 6 N s 68 2.150669 3 O s
10 1.964695 1 O s 249 -1.944792 11 N pz
41 -1.791074 2 N s 128 -1.720717 6 N s
115 1.616709 5 C d -1 174 1.609056 8 H s
206 1.568589 9 C d -1 159 -1.540810 7 N s
Vector 185 Occ=0.000000D+00 E= 2.180217D+00
MO Center= 4.2D-01, -1.9D-02, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.855070 7 N s 196 2.268738 9 C s
132 2.155357 6 N s 246 -2.091905 11 N s
159 -2.024470 7 N s 68 1.753699 3 O s
206 -1.628746 9 C d -1 10 1.616002 1 O s
105 -1.533060 5 C s 221 -1.484558 10 O py
Vector 186 Occ=0.000000D+00 E= 2.269043D+00
MO Center= 1.4D+00, 7.4D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.914753 9 C s 219 -9.896384 10 O s
195 -4.781196 9 C pz 223 -4.672530 10 O s
222 -4.623263 10 O pz 104 -3.365341 5 C pz
159 -3.335281 7 N s 37 3.070190 2 N s
193 3.018293 9 C px 128 -2.998622 6 N s
Vector 187 Occ=0.000000D+00 E= 2.366140D+00
MO Center= -4.1D-01, -5.9D-01, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.074243 2 N s 68 -2.671766 3 O s
108 -2.096112 5 C pz 43 1.571488 2 N py
44 1.334080 2 N pz 196 -1.333603 9 C s
104 -1.186067 5 C pz 64 0.971625 3 O s
82 -0.949956 4 H s 250 -0.943315 11 N s
Vector 188 Occ=0.000000D+00 E= 2.381372D+00
MO Center= 1.4D-02, -5.7D-02, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.176161 2 N s 68 -1.978544 3 O s
108 -1.451012 5 C pz 43 1.337244 2 N py
196 -1.341792 9 C s 128 1.206971 6 N s
159 1.211874 7 N s 132 -1.171922 6 N s
106 1.114365 5 C px 189 -1.000325 9 C px
Vector 189 Occ=0.000000D+00 E= 2.439643D+00
MO Center= -5.4D-01, -1.4D+00, 1.3D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.156196 2 N s 14 -3.753750 1 O s
159 2.969419 7 N s 250 -2.365072 11 N s
155 -2.213236 7 N s 128 2.179553 6 N s
43 -1.967645 2 N py 275 1.895828 13 H s
192 1.870324 9 C s 83 1.843780 4 H s
Vector 190 Occ=0.000000D+00 E= 2.460988D+00
MO Center= 1.2D-01, -2.3D-01, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.139369 2 N s 14 -2.376555 1 O s
37 2.014853 2 N s 68 -1.829994 3 O s
44 1.513794 2 N pz 98 1.221708 5 C px
192 1.112430 9 C s 275 1.067976 13 H s
250 -1.022378 11 N s 42 0.926034 2 N px
Vector 191 Occ=0.000000D+00 E= 2.590616D+00
MO Center= 4.2D-01, 5.9D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.502715 12 H s 248 4.217992 11 N py
101 -3.797745 5 C s 105 -3.758419 5 C s
159 -3.736418 7 N s 132 3.692839 6 N s
174 -3.679247 8 H s 157 3.503475 7 N py
250 2.856058 11 N s 128 1.974497 6 N s
Vector 192 Occ=0.000000D+00 E= 2.758559D+00
MO Center= 2.2D-01, 9.1D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.261785 7 N s 132 -6.524425 6 N s
250 6.391874 11 N s 192 -5.457109 9 C s
174 4.406514 8 H s 157 -4.286429 7 N py
246 4.197948 11 N s 248 3.113989 11 N py
101 -2.955771 5 C s 196 -2.807519 9 C s
Vector 193 Occ=0.000000D+00 E= 2.838345D+00
MO Center= 4.8D-01, 4.2D-01, -9.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.788236 11 N s 41 -1.498019 2 N s
68 1.323470 3 O s 105 -1.090361 5 C s
108 0.971833 5 C pz 128 -0.880278 6 N s
159 0.870382 7 N s 196 0.855033 9 C s
106 -0.677868 5 C px 157 -0.604773 7 N py
Vector 194 Occ=0.000000D+00 E= 2.861270D+00
MO Center= 4.5D-01, 5.2D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.370275 7 N s 246 3.246431 11 N s
132 -3.118780 6 N s 192 -3.056865 9 C s
250 -2.459174 11 N s 219 2.096520 10 O s
155 -1.876638 7 N s 105 1.809701 5 C s
196 -1.815033 9 C s 128 1.485564 6 N s
Vector 195 Occ=0.000000D+00 E= 2.889818D+00
MO Center= 4.6D-01, 2.9D-01, -8.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.913537 2 N s 250 -1.425163 11 N s
103 1.360177 5 C py 40 -1.275079 2 N pz
132 -1.245382 6 N s 64 1.195617 3 O s
108 -1.142347 5 C pz 105 0.998678 5 C s
196 -0.990989 9 C s 104 -0.909354 5 C pz
Vector 196 Occ=0.000000D+00 E= 2.921322D+00
MO Center= 2.3D-01, 1.3D-01, -4.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.006496 7 N s 128 -1.678024 6 N s
246 -1.490771 11 N s 192 1.305624 9 C s
68 -1.007546 3 O s 250 1.011713 11 N s
64 -0.919598 3 O s 41 0.875070 2 N s
37 0.810434 2 N s 219 -0.727757 10 O s
Vector 197 Occ=0.000000D+00 E= 2.931338D+00
MO Center= 2.5D-01, 1.4D-02, -4.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.468610 5 C s 250 2.292185 11 N s
105 -2.185573 5 C s 37 -2.134344 2 N s
128 -2.057894 6 N s 246 -2.026369 11 N s
155 1.893500 7 N s 223 -1.617239 10 O s
265 1.550762 12 H s 159 -1.385421 7 N s
Vector 198 Occ=0.000000D+00 E= 2.992233D+00
MO Center= 2.4D-01, 6.9D-01, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.349219 7 N s 128 -3.787822 6 N s
103 2.646034 5 C py 37 2.418418 2 N s
190 -1.886914 9 C py 130 1.855891 6 N py
132 -1.711407 6 N s 99 1.699622 5 C py
174 -1.634867 8 H s 249 1.523967 11 N pz
Vector 199 Occ=0.000000D+00 E= 3.023596D+00
MO Center= 2.8D-01, 2.2D-01, -5.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.199834 3 O s 159 -1.188266 7 N s
40 -1.121239 2 N pz 10 1.036000 1 O s
132 1.017647 6 N s 37 -0.904664 2 N s
41 0.860073 2 N s 104 -0.812693 5 C pz
66 -0.653051 3 O py 202 -0.648192 9 C d 0
Vector 200 Occ=0.000000D+00 E= 3.074100D+00
MO Center= 6.5D-01, 4.7D-01, -1.3D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.137896 7 N s 157 -2.059391 7 N py
194 -1.861548 9 C py 192 -1.614821 9 C s
206 -1.511888 9 C d -1 105 -1.448979 5 C s
193 1.440279 9 C px 195 -1.354767 9 C pz
196 1.259746 9 C s 205 1.140688 9 C d -2
Vector 201 Occ=0.000000D+00 E= 3.092343D+00
MO Center= 2.9D-01, -3.0D-02, -4.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.096786 6 N s 159 -4.068208 7 N s
250 3.409586 11 N s 101 -3.165699 5 C s
265 2.726459 12 H s 248 2.596729 11 N py
128 2.561197 6 N s 192 -1.974215 9 C s
99 -1.534461 5 C py 103 -1.532562 5 C py
Vector 202 Occ=0.000000D+00 E= 3.116631D+00
MO Center= 2.0D-01, 1.3D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.075450 5 C s 192 -3.489148 9 C s
249 -3.105895 11 N pz 104 -2.316419 5 C pz
41 -2.241332 2 N s 246 -2.205844 11 N s
247 1.990949 11 N px 102 1.574210 5 C px
196 1.558551 9 C s 159 -1.422366 7 N s
Vector 203 Occ=0.000000D+00 E= 3.181754D+00
MO Center= -4.8D-02, 1.6D+00, -7.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.891113 7 N px 37 0.816601 2 N s
159 0.779739 7 N s 246 -0.761350 11 N s
148 -0.714184 7 N px 250 -0.585725 11 N s
154 0.538481 7 N pz 14 -0.496624 1 O s
135 0.489916 6 N pz 177 0.482843 8 H px
Vector 204 Occ=0.000000D+00 E= 3.202461D+00
MO Center= -7.9D-03, 1.7D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.088764 11 N s 101 -3.583080 5 C s
250 3.468592 11 N s 159 -3.276765 7 N s
248 3.136409 11 N py 132 2.812150 6 N s
104 2.713931 5 C pz 105 -2.587021 5 C s
37 -2.204536 2 N s 108 1.902827 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.227541D+00
MO Center= 1.1D-02, 5.0D-02, -7.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.667409 2 N s 41 -3.413493 2 N s
132 3.377761 6 N s 250 3.376072 11 N s
248 3.214309 11 N py 105 -2.378781 5 C s
155 2.336820 7 N s 196 2.329906 9 C s
128 -2.196420 6 N s 161 1.972110 7 N py
Vector 206 Occ=0.000000D+00 E= 3.284004D+00
MO Center= 3.8D-01, 1.9D-01, -7.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.453563 11 N s 219 -3.795875 10 O s
195 -2.780578 9 C pz 37 -2.494474 2 N s
191 -2.424665 9 C pz 155 2.295789 7 N s
248 2.267868 11 N py 193 1.589330 9 C px
222 -1.452299 10 O pz 100 1.376291 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.326494D+00
MO Center= 6.8D-01, -6.0D-01, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.593564 2 N s 246 -1.231596 11 N s
250 -1.020953 11 N s 68 -0.823355 3 O s
243 -0.785028 11 N px 195 0.769934 9 C pz
248 -0.770729 11 N py 219 0.719236 10 O s
101 0.655846 5 C s 268 -0.645786 12 H px
Vector 208 Occ=0.000000D+00 E= 3.384416D+00
MO Center= -7.6D-01, -8.9D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.498340 2 N s 101 2.045706 5 C s
37 -1.830797 2 N s 105 1.690606 5 C s
196 -1.611035 9 C s 14 -1.563630 1 O s
40 1.241198 2 N pz 250 -1.217753 11 N s
103 -1.128247 5 C py 68 -1.105481 3 O s
Vector 209 Occ=0.000000D+00 E= 3.407281D+00
MO Center= -6.5D-01, -1.9D+00, 9.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.235905 2 N s 101 -1.045851 5 C s
105 -1.020678 5 C s 280 -0.838515 13 H pz
196 0.797198 9 C s 223 -0.796982 10 O s
246 0.779156 11 N s 44 -0.717146 2 N pz
42 0.706650 2 N px 159 -0.696214 7 N s
Vector 210 Occ=0.000000D+00 E= 3.415361D+00
MO Center= -4.4D-01, 8.9D-01, 2.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.997391 7 N s 132 -1.749864 6 N s
43 0.943506 2 N py 135 0.853979 6 N pz
125 0.821514 6 N px 68 -0.772827 3 O s
41 0.760771 2 N s 108 -0.671098 5 C pz
121 -0.638075 6 N px 127 0.601744 6 N pz
Vector 211 Occ=0.000000D+00 E= 3.453175D+00
MO Center= -6.3D-01, -4.5D-01, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.489048 2 N s 68 -1.199375 3 O s
43 1.058317 2 N py 34 -0.952132 2 N px
101 -0.885234 5 C s 106 0.719600 5 C px
30 0.703481 2 N px 39 0.703381 2 N py
40 0.627850 2 N pz 42 -0.627447 2 N px
Vector 212 Occ=0.000000D+00 E= 3.480113D+00
MO Center= 2.4D-01, 7.9D-01, -7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.777197 6 N s 192 2.070412 9 C s
175 -2.004111 8 H s 161 1.879663 7 N py
266 1.581601 12 H s 252 1.429899 11 N py
219 -1.419929 10 O s 157 1.340402 7 N py
159 -1.208747 7 N s 208 1.175400 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.542233D+00
MO Center= -2.9D-01, -6.6D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.081953 5 C pz 105 1.045256 5 C s
159 0.995339 7 N s 249 0.968118 11 N pz
175 -0.826269 8 H s 43 0.800756 2 N py
132 -0.769330 6 N s 68 -0.731380 3 O s
115 -0.734213 5 C d -1 247 -0.733348 11 N px
Vector 214 Occ=0.000000D+00 E= 3.566442D+00
MO Center= -1.0D-01, 6.5D-01, -3.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.885714 7 N s 132 -1.602191 6 N s
196 -0.858281 9 C s 102 -0.781016 5 C px
250 0.765141 11 N s 152 0.753170 7 N px
249 0.754746 11 N pz 105 0.711048 5 C s
156 -0.677467 7 N px 68 -0.650436 3 O s
Vector 215 Occ=0.000000D+00 E= 3.578544D+00
MO Center= -3.8D-01, -6.4D-01, 9.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.125012 2 N s 159 -2.030434 7 N s
41 -1.998797 2 N s 132 1.640348 6 N s
249 -1.612332 11 N pz 104 -1.399097 5 C pz
219 -1.285339 10 O s 115 1.175657 5 C d -1
155 1.150348 7 N s 195 -0.971128 9 C pz
Vector 216 Occ=0.000000D+00 E= 3.618770D+00
MO Center= 2.1D-01, -4.3D-01, -7.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.525280 6 N s 37 2.329695 2 N s
159 -2.321880 7 N s 105 -1.714165 5 C s
246 -1.555379 11 N s 247 1.432471 11 N px
196 1.416145 9 C s 104 -1.342226 5 C pz
155 1.344221 7 N s 14 -1.119724 1 O s
Vector 217 Occ=0.000000D+00 E= 3.630799D+00
MO Center= 1.2D-01, -7.0D-02, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.469269 2 N s 246 -1.611046 11 N s
192 1.323916 9 C s 155 1.307900 7 N s
105 -1.300939 5 C s 104 -1.125062 5 C pz
41 1.113707 2 N s 248 -1.111442 11 N py
196 1.095744 9 C s 132 1.084074 6 N s
Vector 218 Occ=0.000000D+00 E= 3.676193D+00
MO Center= 1.2D-01, -9.2D-04, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.702540 5 C s 155 -3.095225 7 N s
192 3.102087 9 C s 266 -2.233941 12 H s
246 -1.943483 11 N s 37 -1.591271 2 N s
128 1.583149 6 N s 41 -1.435488 2 N s
157 1.365683 7 N py 252 -1.244769 11 N py
Vector 219 Occ=0.000000D+00 E= 3.688635D+00
MO Center= -8.9D-02, 4.7D-01, -7.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.512872 2 N s 159 -3.009865 7 N s
101 -2.364559 5 C s 196 2.268778 9 C s
246 -1.964839 11 N s 105 -1.950517 5 C s
104 -1.837766 5 C pz 132 1.608243 6 N s
102 1.545697 5 C px 249 -1.476417 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.747648D+00
MO Center= -7.4D-01, -1.1D+00, 1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.876598 11 N s 192 -2.374995 9 C s
84 2.092271 4 H s 101 -2.001616 5 C s
14 1.711616 1 O s 68 -1.681497 3 O s
155 1.666883 7 N s 276 -1.581767 13 H s
159 -1.334057 7 N s 157 -1.216361 7 N py
Vector 221 Occ=0.000000D+00 E= 3.797347D+00
MO Center= -7.7D-01, -1.4D+00, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.084998 7 N s 101 2.609208 5 C s
84 -2.413684 4 H s 276 -2.239410 13 H s
132 -2.139411 6 N s 68 2.021183 3 O s
192 1.867140 9 C s 135 1.609225 6 N pz
14 1.564065 1 O s 134 -1.277851 6 N py
Vector 222 Occ=0.000000D+00 E= 3.828617D+00
MO Center= 1.8D-01, 1.1D+00, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.996059 9 C s 101 3.435976 5 C s
246 -2.621842 11 N s 248 -2.498975 11 N py
128 -1.988389 6 N s 157 1.790303 7 N py
250 -1.745609 11 N s 156 -1.656281 7 N px
158 1.586535 7 N pz 266 -1.493420 12 H s
Vector 223 Occ=0.000000D+00 E= 3.839994D+00
MO Center= 7.2D-01, -5.9D-01, -8.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.527836 7 N s 132 4.402396 6 N s
101 -3.876623 5 C s 105 -3.365650 5 C s
196 2.866802 9 C s 249 2.685475 11 N pz
192 2.376498 9 C s 103 1.971409 5 C py
194 -1.787333 9 C py 247 -1.547908 11 N px
Vector 224 Occ=0.000000D+00 E= 3.889699D+00
MO Center= -5.2D-01, -5.0D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.645072 6 N s 246 -2.980511 11 N s
250 -2.513532 11 N s 159 -2.285423 7 N s
192 2.268332 9 C s 128 2.138095 6 N s
155 -2.087786 7 N s 101 1.793516 5 C s
196 1.702846 9 C s 10 -1.672985 1 O s
Vector 225 Occ=0.000000D+00 E= 4.083506D+00
MO Center= -3.3D-01, 8.9D-02, 4.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.503445 6 N s 101 -2.699533 5 C s
41 1.790022 2 N s 155 -1.362452 7 N s
126 -1.147138 6 N py 36 -1.017459 2 N pz
105 -1.006707 5 C s 246 -1.011373 11 N s
158 -0.963719 7 N pz 10 0.908992 1 O s
Vector 226 Occ=0.000000D+00 E= 4.265042D+00
MO Center= -3.7D-01, 2.1D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.813138 6 N s 159 5.708842 7 N s
132 -4.462144 6 N s 155 -4.026592 7 N s
37 -1.823155 2 N s 158 -1.819567 7 N pz
192 1.771730 9 C s 99 -1.547809 5 C py
131 -1.468227 6 N pz 135 1.473726 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.328791D+00
MO Center= 2.5D-01, 6.7D-01, -7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.577768 7 N s 132 -2.456227 6 N s
101 -2.428335 5 C s 155 -2.427464 7 N s
37 2.273068 2 N s 192 2.273220 9 C s
196 -1.955989 9 C s 219 -1.883194 10 O s
105 1.703850 5 C s 128 1.393359 6 N s
Vector 228 Occ=0.000000D+00 E= 4.354772D+00
MO Center= -1.6D-01, 1.5D+00, -5.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.937070 7 N s 132 -1.526016 6 N s
135 0.745682 6 N pz 37 0.703428 2 N s
165 0.681774 7 N d 0 138 -0.543660 6 N d 0
196 -0.511663 9 C s 134 -0.481122 6 N py
192 0.480903 9 C s 167 -0.450804 7 N d 2
Vector 229 Occ=0.000000D+00 E= 4.382559D+00
MO Center= -1.5D-01, 7.4D-01, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.575749 5 C s 37 -1.883807 2 N s
246 -1.767971 11 N s 132 -1.617926 6 N s
128 -1.605761 6 N s 192 1.579154 9 C s
158 1.351246 7 N pz 194 1.103673 9 C py
131 1.027740 6 N pz 14 -0.996010 1 O s
Vector 230 Occ=0.000000D+00 E= 4.424207D+00
MO Center= -2.7D-01, 1.2D+00, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.135151 5 C s 37 -1.461947 2 N s
41 -1.205371 2 N s 132 -0.953296 6 N s
68 0.814259 3 O s 250 0.732761 11 N s
40 0.650623 2 N pz 158 0.599422 7 N pz
103 -0.583818 5 C py 194 0.578111 9 C py
Vector 231 Occ=0.000000D+00 E= 4.463527D+00
MO Center= 8.5D-02, 2.4D-01, -3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.240497 7 N s 132 -0.923206 6 N s
40 0.611341 2 N pz 256 -0.611501 11 N d 0
64 -0.526724 3 O s 135 0.478320 6 N pz
138 -0.472174 6 N d 0 261 0.414866 11 N d 0
143 0.404830 6 N d 0 257 0.347718 11 N d 1
Vector 232 Occ=0.000000D+00 E= 4.523214D+00
MO Center= -3.7D-01, 1.4D-01, 5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.462737 5 C s 128 -1.179390 6 N s
246 -1.079044 11 N s 64 1.044745 3 O s
250 -1.044168 11 N s 159 -0.855790 7 N s
155 0.706502 7 N s 105 0.634647 5 C s
65 0.608452 3 O px 40 -0.600482 2 N pz
Vector 233 Occ=0.000000D+00 E= 4.525635D+00
MO Center= -6.8D-02, 3.6D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.526698 6 N s 101 -1.761505 5 C s
155 -1.291786 7 N s 246 1.276055 11 N s
41 -1.216963 2 N s 159 0.968616 7 N s
39 -0.914372 2 N py 10 -0.871305 1 O s
132 -0.837816 6 N s 104 0.775697 5 C pz
Vector 234 Occ=0.000000D+00 E= 4.542439D+00
MO Center= 2.4D-02, 8.2D-01, -4.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.840332 5 C s 128 -3.156348 6 N s
246 -1.401723 11 N s 155 1.233970 7 N s
252 -1.063797 11 N py 103 0.937136 5 C py
250 -0.934850 11 N s 37 -0.788565 2 N s
130 0.772619 6 N py 131 0.762690 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.563056D+00
MO Center= -3.0D-01, -4.2D-01, 8.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.808128 6 N s 159 -1.087320 7 N s
103 -1.036475 5 C py 132 0.974785 6 N s
155 -0.928404 7 N s 64 -0.877177 3 O s
61 -0.820141 3 O px 14 -0.799932 1 O s
43 -0.703859 2 N py 42 0.642978 2 N px
Vector 236 Occ=0.000000D+00 E= 4.589309D+00
MO Center= -6.0D-02, -2.1D-02, 3.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.770279 5 C s 128 -2.879976 6 N s
41 -2.519425 2 N s 105 2.529194 5 C s
37 -2.330049 2 N s 246 -2.247223 11 N s
155 1.708692 7 N s 39 -1.347430 2 N py
250 -1.327208 11 N s 40 1.308933 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.607399D+00
MO Center= -3.5D-01, -4.2D-01, 9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.689786 5 C s 41 1.747263 2 N s
196 -1.586278 9 C s 105 1.568371 5 C s
246 -1.367532 11 N s 108 -1.265850 5 C pz
128 -1.251482 6 N s 37 -1.200322 2 N s
44 1.196855 2 N pz 68 -1.140963 3 O s
Vector 238 Occ=0.000000D+00 E= 4.620959D+00
MO Center= 2.1D-01, 5.8D-01, -6.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.691831 6 N s 159 -3.491329 7 N s
155 2.477157 7 N s 130 -1.778506 6 N py
246 -1.591247 11 N s 135 -1.509806 6 N pz
131 1.445334 6 N pz 134 1.397822 6 N py
158 1.352331 7 N pz 101 -1.285107 5 C s
Vector 239 Occ=0.000000D+00 E= 4.646065D+00
MO Center= 6.8D-01, 2.2D-01, -1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.899819 2 N s 101 -1.947317 5 C s
216 -0.924977 10 O px 105 -0.891989 5 C s
39 0.863364 2 N py 14 -0.819229 1 O s
159 -0.777390 7 N s 10 0.762293 1 O s
212 0.737620 10 O px 68 -0.701944 3 O s
Vector 240 Occ=0.000000D+00 E= 4.686482D+00
MO Center= -3.0D-01, 7.1D-01, 3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.212942 6 N s 159 -3.238112 7 N s
155 -1.831653 7 N s 41 -1.804313 2 N s
192 1.644105 9 C s 37 -1.591321 2 N s
103 -1.345549 5 C py 130 -1.263297 6 N py
128 1.120760 6 N s 196 1.121322 9 C s
Vector 241 Occ=0.000000D+00 E= 4.708404D+00
MO Center= 4.2D-01, 6.0D-03, -6.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.080187 6 N s 159 -1.558628 7 N s
41 1.533825 2 N s 64 0.920156 3 O s
68 -0.848298 3 O s 37 -0.828917 2 N s
192 0.822694 9 C s 155 -0.692633 7 N s
216 0.678285 10 O px 130 -0.609760 6 N py
Vector 242 Occ=0.000000D+00 E= 4.741766D+00
MO Center= -2.5D-01, 1.8D-01, 2.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.754510 7 N s 132 -1.194351 6 N s
192 -1.197430 9 C s 68 -1.183534 3 O s
128 -1.116192 6 N s 64 1.032654 3 O s
103 0.939628 5 C py 43 0.932550 2 N py
159 0.885353 7 N s 40 -0.879756 2 N pz
Vector 243 Occ=0.000000D+00 E= 4.780332D+00
MO Center= -9.6D-02, -2.9D-02, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.180492 5 C pz 37 2.012150 2 N s
39 1.897913 2 N py 192 -1.395354 9 C s
102 1.376359 5 C px 10 1.209079 1 O s
249 -1.140712 11 N pz 196 0.961620 9 C s
105 -0.944281 5 C s 155 0.939156 7 N s
Vector 244 Occ=0.000000D+00 E= 4.801881D+00
MO Center= -1.1D-01, 5.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.574626 7 N s 105 -1.981788 5 C s
132 1.818281 6 N s 196 1.240762 9 C s
130 -1.205437 6 N py 192 -1.061870 9 C s
108 1.029305 5 C pz 128 -0.918524 6 N s
131 0.921247 6 N pz 171 0.881598 7 N d 1
Vector 245 Occ=0.000000D+00 E= 4.818857D+00
MO Center= -1.6D-01, -4.9D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.625860 6 N s 41 -2.159811 2 N s
128 -1.893378 6 N s 159 -1.860516 7 N s
155 1.716373 7 N s 101 1.606430 5 C s
37 -1.401219 2 N s 104 1.362782 5 C pz
40 1.352035 2 N pz 64 -1.318316 3 O s
Vector 246 Occ=0.000000D+00 E= 4.847315D+00
MO Center= 1.2D-01, -4.3D-01, -6.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.214134 5 C s 246 -1.921252 11 N s
159 1.479084 7 N s 41 -1.326161 2 N s
250 -1.026667 11 N s 128 -0.987617 6 N s
223 -0.860289 10 O s 192 0.807927 9 C s
266 0.729712 12 H s 196 0.721900 9 C s
Vector 247 Occ=0.000000D+00 E= 4.883634D+00
MO Center= 2.6D-01, -2.6D-02, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.546998 2 N s 101 -1.996389 5 C s
159 -1.568249 7 N s 37 1.550232 2 N s
266 -1.180774 12 H s 103 1.149780 5 C py
14 -1.006243 1 O s 246 0.973732 11 N s
107 0.964187 5 C py 252 -0.941303 11 N py
Vector 248 Occ=0.000000D+00 E= 4.955647D+00
MO Center= -7.9D-02, 7.8D-01, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.615469 6 N s 159 -4.559942 7 N s
128 -2.250487 6 N s 131 2.114896 6 N pz
158 1.983649 7 N pz 155 1.903247 7 N s
135 -1.715310 6 N pz 194 1.571865 9 C py
246 1.380219 11 N s 101 -1.346060 5 C s
Vector 249 Occ=0.000000D+00 E= 5.022537D+00
MO Center= -1.8D-01, -7.7D-01, 5.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.835751 6 N s 246 1.746052 11 N s
155 -1.263832 7 N s 51 1.142504 2 N d -1
118 1.135633 5 C d 2 101 -0.989771 5 C s
260 -0.968291 11 N d -1 64 -0.856238 3 O s
39 -0.843221 2 N py 161 -0.792414 7 N py
Vector 250 Occ=0.000000D+00 E= 5.050605D+00
MO Center= 2.5D-02, 1.0D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.234609 12 H s 155 2.191206 7 N s
105 1.887577 5 C s 37 1.814405 2 N s
196 -1.819184 9 C s 104 -1.465707 5 C pz
108 -1.422861 5 C pz 250 -1.428901 11 N s
248 -1.291321 11 N py 101 -1.243882 5 C s
Vector 251 Occ=0.000000D+00 E= 5.120430D+00
MO Center= 5.3D-01, 5.8D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.886347 7 N s 132 -2.171963 6 N s
194 -2.080166 9 C py 157 -1.687873 7 N py
250 -1.673087 11 N s 101 1.639283 5 C s
174 1.556694 8 H s 206 -1.469185 9 C d -1
249 1.214373 11 N pz 37 -1.175403 2 N s
Vector 252 Occ=0.000000D+00 E= 5.227075D+00
MO Center= -2.6D-01, -9.6D-01, 9.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.812798 7 N s 132 -2.494472 6 N s
10 2.299425 1 O s 14 -1.786060 1 O s
41 1.686374 2 N s 135 1.454327 6 N pz
115 1.393164 5 C d -1 100 -1.256082 5 C pz
265 -1.242200 12 H s 275 -1.192255 13 H s
Vector 253 Occ=0.000000D+00 E= 5.284786D+00
MO Center= -7.4D-01, -5.2D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.830124 7 N s 64 2.349614 3 O s
132 -2.031033 6 N s 37 -1.588185 2 N s
68 -1.576353 3 O s 104 1.526841 5 C pz
62 -1.513076 3 O py 14 1.456342 1 O s
10 -1.203410 1 O s 135 1.143328 6 N pz
Vector 254 Occ=0.000000D+00 E= 5.388475D+00
MO Center= 1.9D-01, 7.3D-01, -6.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.462187 7 N s 128 -2.320101 6 N s
174 -2.160748 8 H s 192 -2.156069 9 C s
250 1.994728 11 N s 265 1.603993 12 H s
103 1.490823 5 C py 101 -1.448956 5 C s
132 -1.450388 6 N s 172 -1.421609 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.490912D+00
MO Center= -3.0D-02, 6.1D-01, -2.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.948392 11 N s 265 -2.036978 12 H s
174 1.819485 8 H s 159 1.470724 7 N s
153 -1.124477 7 N py 128 -1.102015 6 N s
155 -1.085400 7 N s 154 1.044777 7 N pz
192 -0.992135 9 C s 157 -0.979119 7 N py
Vector 256 Occ=0.000000D+00 E= 5.510124D+00
MO Center= 2.4D-01, -1.9D-01, -3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.776429 11 N s 159 3.619284 7 N s
132 -3.123112 6 N s 155 -2.177980 7 N s
161 -1.691157 7 N py 265 -1.528364 12 H s
41 1.480321 2 N s 174 1.323524 8 H s
196 -1.293184 9 C s 266 -1.267115 12 H s
Vector 257 Occ=0.000000D+00 E= 5.639959D+00
MO Center= -2.2D-01, -4.0D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.416473 2 N s 219 1.705189 10 O s
192 -1.491479 9 C s 132 -1.434763 6 N s
37 1.285630 2 N s 159 1.231587 7 N s
104 -1.218888 5 C pz 196 -1.188867 9 C s
8 1.181701 1 O py 115 1.179096 5 C d -1
Vector 258 Occ=0.000000D+00 E= 5.783489D+00
MO Center= 4.4D-01, -2.1D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.293647 10 O s 192 -2.776113 9 C s
196 -2.121998 9 C s 105 2.102331 5 C s
191 2.061650 9 C pz 132 -1.764344 6 N s
159 1.652099 7 N s 195 1.615787 9 C pz
218 1.476236 10 O pz 189 -1.310024 9 C px
Vector 259 Occ=0.000000D+00 E= 5.795205D+00
MO Center= 3.4D-02, -9.0D-02, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.884877 10 O s 159 3.411390 7 N s
192 -3.194314 9 C s 132 -2.715053 6 N s
191 1.795749 9 C pz 37 -1.712488 2 N s
246 1.700803 11 N s 104 1.613839 5 C pz
196 -1.305591 9 C s 218 1.296108 10 O pz
Vector 260 Occ=0.000000D+00 E= 6.400608D+00
MO Center= 1.5D+00, 8.1D-01, -2.6D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.797199 10 O d -2 228 0.589873 10 O d -1
231 -0.510512 10 O d 2 232 -0.425985 10 O d -2
233 -0.314553 10 O d -1 236 0.272756 10 O d 2
159 -0.211708 7 N s 230 0.203156 10 O d 1
205 0.199810 9 C d -2 132 0.193351 6 N s
Vector 261 Occ=0.000000D+00 E= 6.428801D+00
MO Center= -2.6D-01, -1.5D+00, 1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.781979 11 N s 128 -0.631805 6 N s
21 0.620004 1 O d 1 20 -0.601982 1 O d 0
192 -0.534309 9 C s 250 0.504333 11 N s
195 -0.477209 9 C pz 105 -0.460669 5 C s
72 -0.436803 3 O d -2 108 0.418665 5 C pz
Vector 262 Occ=0.000000D+00 E= 6.459632D+00
MO Center= 1.4D+00, 6.3D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.461198 9 C s 105 1.375582 5 C s
195 1.343951 9 C pz 219 1.328417 10 O s
155 -1.234723 7 N s 159 0.885028 7 N s
246 -0.879087 11 N s 193 -0.843136 9 C px
231 -0.802102 10 O d 2 223 0.704092 10 O s
Vector 263 Occ=0.000000D+00 E= 6.472008D+00
MO Center= -8.7D-01, -4.7D-01, 2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.395941 5 C s 72 0.799304 3 O d -2
41 -0.790995 2 N s 37 -0.766680 2 N s
246 -0.663140 11 N s 75 0.610252 3 O d 1
77 -0.494929 3 O d -2 10 0.416015 1 O s
68 0.367504 3 O s 80 -0.366088 3 O d 1
Vector 264 Occ=0.000000D+00 E= 6.493902D+00
MO Center= -8.9D-01, -4.0D-01, 2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.541309 2 N s 103 1.122315 5 C py
132 -0.930278 6 N s 75 0.745705 3 O d 1
128 -0.712202 6 N s 38 0.593490 2 N px
159 0.554006 7 N s 72 -0.514688 3 O d -2
108 -0.515260 5 C pz 107 0.508013 5 C py
Vector 265 Occ=0.000000D+00 E= 6.561563D+00
MO Center= -2.8D-01, -1.7D+00, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.983421 11 N s 19 0.957392 1 O d -1
24 -0.669507 1 O d -1 40 0.663570 2 N pz
192 -0.665740 9 C s 132 -0.549145 6 N s
250 0.549118 11 N s 14 0.425517 1 O s
76 0.408589 3 O d 2 128 -0.390402 6 N s
Vector 266 Occ=0.000000D+00 E= 6.592975D+00
MO Center= -1.9D-01, -1.9D+00, 1.5D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.255892 1 O s 11 -0.910520 1 O px
246 -0.901731 11 N s 14 0.882072 1 O s
104 -0.859861 5 C pz 41 0.821949 2 N s
39 0.796006 2 N py 275 -0.788699 13 H s
250 -0.783707 11 N s 21 0.694753 1 O d 1
Vector 267 Occ=0.000000D+00 E= 6.663301D+00
MO Center= 1.5D+00, 7.9D-01, -2.6D+00, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.928543 10 O d 0 234 -0.712156 10 O d 0
207 -0.515039 9 C d 0 220 -0.475983 10 O px
231 -0.470716 10 O d 2 159 0.457454 7 N s
132 -0.450646 6 N s 230 -0.421660 10 O d 1
236 0.359732 10 O d 2 222 -0.329374 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.698773D+00
MO Center= -5.5D-01, -1.1D+00, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.247958 3 O s 10 -0.964302 1 O s
66 -0.885217 3 O py 40 -0.878353 2 N pz
76 0.686339 3 O d 2 128 -0.638790 6 N s
22 -0.632840 1 O d 2 103 0.635032 5 C py
159 -0.626811 7 N s 38 0.620317 2 N px
Vector 269 Occ=0.000000D+00 E= 6.759117D+00
MO Center= -9.5D-01, -3.1D-01, 2.2D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.590544 2 N s 64 -2.699402 3 O s
196 1.492929 9 C s 68 -1.419561 3 O s
66 1.253971 3 O py 83 1.250792 4 H s
105 -1.145071 5 C s 104 -1.017156 5 C pz
10 -0.967713 1 O s 108 0.907785 5 C pz
Vector 270 Occ=0.000000D+00 E= 6.805716D+00
MO Center= -4.5D-01, -1.3D+00, 1.7D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.507421 2 N s 10 2.467989 1 O s
14 1.794000 1 O s 39 1.388781 2 N py
132 1.301312 6 N s 159 -1.226973 7 N s
41 -1.159600 2 N s 275 -1.001566 13 H s
11 -0.934408 1 O px 103 -0.839467 5 C py
Vector 271 Occ=0.000000D+00 E= 6.840712D+00
MO Center= 1.4D+00, 7.7D-01, -2.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.646395 9 C s 219 -2.627695 10 O s
132 2.012234 6 N s 159 -1.872872 7 N s
223 -1.714098 10 O s 222 -1.478548 10 O pz
196 1.329175 9 C s 37 1.174133 2 N s
41 1.073344 2 N s 246 -1.070935 11 N s
Vector 272 Occ=0.000000D+00 E= 6.887466D+00
MO Center= 1.5D+00, 8.0D-01, -2.6D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.265243 9 C d -1 221 1.052331 10 O py
228 -0.944656 10 O d -1 233 0.916795 10 O d -1
248 0.759403 11 N py 205 -0.731856 9 C d -2
246 0.686204 11 N s 157 0.574811 7 N py
227 0.572079 10 O d -2 232 -0.554892 10 O d -2
Vector 273 Occ=0.000000D+00 E= 7.005458D+00
MO Center= -3.6D-01, -1.6D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.680009 2 N s 41 1.703384 2 N s
12 -1.621373 1 O py 14 -1.520585 1 O s
275 -1.516612 13 H s 67 0.974981 3 O pz
23 0.885979 1 O d -2 18 -0.864552 1 O d -2
105 -0.822137 5 C s 83 -0.808986 4 H s
Vector 274 Occ=0.000000D+00 E= 7.012895D+00
MO Center= -7.7D-01, -7.1D-01, 2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.877730 4 H s 67 -1.457757 3 O pz
64 -1.261040 3 O s 275 -0.999630 13 H s
78 0.981770 3 O d -1 73 -0.936644 3 O d -1
12 -0.873027 1 O py 68 0.860610 3 O s
66 0.725272 3 O py 14 -0.667111 1 O s
Vector 275 Occ=0.000000D+00 E= 2.351162D+01
MO Center= 5.6D-02, 3.6D-02, -1.5D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.022838 5 C s 92 -1.829155 5 C s
101 -1.583149 5 C s 246 1.317768 11 N s
192 -1.197343 9 C s 184 1.001458 9 C s
183 -0.905353 9 C s 219 0.895494 10 O s
97 -0.851385 5 C s 37 0.841503 2 N s
Vector 276 Occ=0.000000D+00 E= 2.369917D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.042829 9 C s 183 -1.833015 9 C s
219 1.703905 10 O s 192 -1.139953 9 C s
196 1.137070 9 C s 105 -1.061675 5 C s
188 -1.038403 9 C s 93 -1.011483 5 C s
92 0.907422 5 C s 195 0.901188 9 C pz
Vector 277 Occ=0.000000D+00 E= 3.498742D+01
MO Center= -3.1D-01, 5.5D-01, 9.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.445766 5 C s 29 -1.378346 2 N s
147 -1.354779 7 N s 28 1.294433 2 N s
146 1.274504 7 N s 120 -1.096510 6 N s
119 1.032147 6 N s 250 -0.831532 11 N s
128 -0.805341 6 N s 192 0.716319 9 C s
Vector 278 Occ=0.000000D+00 E= 3.514421D+01
MO Center= -1.1D-01, 9.0D-01, -3.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -1.825939 7 N s 146 1.709639 7 N s
29 1.138376 2 N s 28 -1.063979 2 N s
155 -0.680158 7 N s 238 0.597347 11 N s
250 -0.581278 11 N s 41 0.573951 2 N s
237 -0.560605 11 N s 128 0.542680 6 N s
Vector 279 Occ=0.000000D+00 E= 3.516719D+01
MO Center= -4.8D-01, 3.2D-01, 4.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.678294 6 N s 119 1.571287 6 N s
29 1.421327 2 N s 28 -1.327514 2 N s
128 -1.048304 6 N s 103 0.872311 5 C py
159 -0.856882 7 N s 104 -0.727243 5 C pz
192 0.712170 9 C s 248 -0.697703 11 N py
Vector 280 Occ=0.000000D+00 E= 3.525315D+01
MO Center= 3.9D-01, -1.4D-01, -6.1D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -2.054103 11 N s 237 1.921204 11 N s
246 -1.100953 11 N s 120 0.978248 6 N s
119 -0.913537 6 N s 192 0.626315 9 C s
128 0.611714 6 N s 242 0.598917 11 N s
195 0.591887 9 C pz 157 0.511439 7 N py
Vector 281 Occ=0.000000D+00 E= 4.951983D+01
MO Center= -2.2D-01, -1.9D+00, 1.5D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.219085 1 O s 1 2.123634 1 O s
14 1.230463 1 O s 41 -0.880347 2 N s
10 -0.793740 1 O s 56 0.768206 3 O s
55 -0.735272 3 O s 43 0.613751 2 N py
6 0.362478 1 O s 68 -0.354512 3 O s
Vector 282 Occ=0.000000D+00 E= 4.953556D+01
MO Center= -9.2D-01, -3.8D-01, 2.2D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.215232 3 O s 55 2.119575 3 O s
41 -1.558386 2 N s 68 1.198770 3 O s
64 -0.960654 3 O s 2 -0.769824 1 O s
1 0.736467 1 O s 159 -0.700576 7 N s
132 0.694335 6 N s 37 0.624002 2 N s
Vector 283 Occ=0.000000D+00 E= 4.965051D+01
MO Center= 1.5D+00, 8.0D-01, -2.6D+00, r^2= 1.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.348437 10 O s 210 2.243903 10 O s
219 -0.704179 10 O s 195 -0.700205 9 C pz
128 -0.485162 6 N s 193 0.434014 9 C px
215 0.421311 10 O s 223 -0.418532 10 O s
155 0.395006 7 N s 105 -0.333565 5 C s
center of mass
--------------
x = 0.08415869 y = 0.05619970 z = -0.03999261
moments of inertia (a.u.)
------------------
1765.042837288312 -107.160862133731 520.098078647197
-107.160862133731 1414.192323943443 489.844474438987
520.098078647197 489.844474438987 921.484949010698
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.617816 -2.672265 -2.672265 4.726715
1 0 1 0 -0.632359 -1.080235 -1.080235 1.528111
1 0 0 1 0.477690 0.634899 0.634899 -0.792109
2 2 0 0 -30.161980 -89.291321 -89.291321 148.420661
2 1 1 0 3.807087 -26.378944 -26.378944 56.564976
2 1 0 1 -6.876499 131.344915 131.344915 -269.566329
2 0 2 0 -9.592637 -179.387474 -179.387474 349.182310
2 0 1 1 -11.748308 123.415846 123.415846 -258.580001
2 0 0 2 -16.970270 -302.093205 -302.093205 587.216140
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.228302 -3.925626 2.673628 0.005323 -0.000892 0.008500
2 N -1.240728 -1.603311 2.276635 -0.023868 -0.011787 -0.020934
3 O -1.946623 -0.329624 4.389725 0.005924 0.010418 0.007808
4 H -2.132008 -1.632934 5.697425 0.004520 -0.002238 -0.003185
5 C -0.272033 -0.216668 0.431335 0.008051 -0.007972 0.015431
6 N -1.009849 2.368389 0.223156 -0.015707 -0.010792 0.020380
7 N 0.101341 3.201376 -1.727937 0.013979 0.013057 -0.024710
8 H -0.093756 5.067134 -2.280563 0.001870 0.001336 -0.001230
9 C 1.625142 1.243945 -3.126359 -0.001346 0.010584 -0.005413
10 O 2.806046 1.529111 -4.966363 0.003975 0.000720 -0.005052
11 N 1.182993 -0.888140 -1.501848 -0.002840 -0.005526 0.009903
12 H 1.994742 -2.599868 -1.823282 -0.001892 0.000838 0.000079
13 H -1.446180 -5.208967 2.118491 0.002009 0.002250 -0.001575
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.62 |
----------------------------------------
| WALL | 0.03 | 28.66 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -522.54476041 -9.4D-03 0.02887 0.00527 0.07064 0.17622 925.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35698 0.00274
2 Stretch 1 13 0.98124 -0.00241
3 Stretch 2 3 1.35801 0.00499
4 Stretch 2 5 1.32467 -0.00332
5 Stretch 3 4 0.98191 -0.00112
6 Stretch 5 6 1.42684 0.00464
7 Stretch 5 11 1.32877 0.00233
8 Stretch 6 7 1.26731 0.02887
9 Stretch 7 8 1.03488 0.00144
10 Stretch 7 9 1.50691 -0.00380
11 Stretch 9 10 1.16677 0.00644
12 Stretch 9 11 1.43760 0.01826
13 Stretch 11 12 1.01683 -0.00156
14 Bend 1 2 3 115.50587 -0.00128
15 Bend 1 2 5 117.58079 0.00121
16 Bend 2 1 13 108.73076 -0.00074
17 Bend 2 3 4 105.02104 -0.00476
18 Bend 2 5 6 118.82262 0.00029
19 Bend 2 5 11 130.06330 0.00046
20 Bend 3 2 5 116.00823 -0.00415
21 Bend 5 6 7 105.62883 -0.00105
22 Bend 5 11 9 110.17042 0.00569
23 Bend 5 11 12 127.71924 -0.00312
24 Bend 6 5 11 110.82378 -0.00077
25 Bend 6 7 8 121.04873 0.00296
26 Bend 6 7 9 114.15954 -0.00401
27 Bend 7 9 10 127.40966 0.00010
28 Bend 7 9 11 99.13284 0.00010
29 Bend 8 7 9 124.77868 0.00105
30 Bend 9 11 12 122.02843 -0.00257
31 Bend 10 9 11 133.44793 -0.00021
32 Torsion 1 2 3 4 -20.33813 -0.00130
33 Torsion 1 2 5 6 -170.11508 0.00302
34 Torsion 1 2 5 11 16.69532 0.00323
35 Torsion 2 5 6 7 -177.47849 -0.00035
36 Torsion 2 5 11 9 175.93645 0.00036
37 Torsion 2 5 11 12 -7.33697 0.00042
38 Torsion 3 2 1 13 108.49029 0.00498
39 Torsion 3 2 5 6 -27.42030 -0.00380
40 Torsion 3 2 5 11 159.39009 -0.00359
41 Torsion 4 3 2 5 -163.81163 0.00441
42 Torsion 5 2 1 13 -108.63087 -0.00286
43 Torsion 5 6 7 8 -178.67888 0.00062
44 Torsion 5 6 7 9 2.57427 0.00061
45 Torsion 5 11 9 7 -0.75034 0.00009
46 Torsion 5 11 9 10 178.14729 -0.00024
47 Torsion 6 5 11 9 2.31831 0.00050
48 Torsion 6 5 11 12 179.04489 0.00056
49 Torsion 6 7 9 10 179.75102 0.00001
50 Torsion 6 7 9 11 -1.25654 -0.00030
51 Torsion 7 6 5 11 -3.05065 -0.00046
52 Torsion 7 9 11 12 -177.69631 0.00008
53 Torsion 8 7 9 10 1.05814 -0.00002
54 Torsion 8 7 9 11 -179.94941 -0.00033
55 Torsion 10 9 11 12 1.20131 -0.00025
Restricting large step in mode 1 eval= 1.7D-02 step=-5.5D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 927.7
Time prior to 1st pass: 927.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5439156716 -9.90D+02 1.54D-03 3.05D-02 940.9
d= 0,ls=0.0,diis 2 -522.5487247126 -4.81D-03 4.80D-04 3.50D-03 954.1
d= 0,ls=0.0,diis 3 -522.5461569414 2.57D-03 3.42D-04 2.28D-02 967.5
d= 0,ls=0.0,diis 4 -522.5491692464 -3.01D-03 4.84D-05 3.81D-04 980.8
d= 0,ls=0.0,diis 5 -522.5492011466 -3.19D-05 1.74D-05 5.56D-05 994.4
d= 0,ls=0.0,diis 6 -522.5492058856 -4.74D-06 5.86D-06 8.03D-06 1007.4
d= 0,ls=0.0,diis 7 -522.5492067514 -8.66D-07 2.13D-06 6.60D-07 1020.4
Total DFT energy = -522.549206751406
One electron energy = -1612.877481627772
Coulomb energy = 687.608659943346
Exchange-Corr. energy = -65.071656368519
Nuclear repulsion energy = 467.791271301539
Numeric. integr. density = 66.000001676410
Total iterative time = 92.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961606D+01
MO Center= -1.2D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551333 1 O s 2 0.469676 1 O s
41 -0.027958 2 N s 14 0.027491 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961200D+01
MO Center= -1.0D+00, -1.9D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551329 3 O s 56 0.469670 3 O s
68 0.026899 3 O s 41 -0.025146 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954582D+01
MO Center= 1.5D+00, 7.9D-01, -2.6D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551287 10 O s 211 0.469651 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494642D+01
MO Center= -6.1D-01, -8.3D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557517 2 N s 29 0.465597 2 N s
Vector 5 Occ=2.000000D+00 E=-1.488162D+01
MO Center= 4.5D-02, 1.7D+00, -9.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557320 7 N s 147 0.465641 7 N s
Vector 6 Occ=2.000000D+00 E=-1.486040D+01
MO Center= -5.1D-01, 1.3D+00, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557338 6 N s 120 0.465726 6 N s
128 -0.031076 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480693D+01
MO Center= 6.5D-01, -4.7D-01, -8.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465527 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075545D+01
MO Center= -1.1D-01, -1.0D-01, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563020 5 C s 93 0.462955 5 C s
Vector 9 Occ=2.000000D+00 E=-1.074089D+01
MO Center= 8.5D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563078 9 C s 184 0.462875 9 C s
Vector 10 Occ=2.000000D+00 E=-1.621478D+00
MO Center= -5.6D-01, -9.2D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.358128 2 N s 6 0.270061 1 O s
60 0.271059 3 O s 64 0.217012 3 O s
41 0.214295 2 N s 10 0.212465 1 O s
37 0.161307 2 N s 68 -0.150243 3 O s
14 -0.127100 1 O s 29 -0.127703 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568136D+00
MO Center= -2.0D-02, 9.9D-01, -4.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328367 7 N s 124 0.301080 6 N s
128 0.174857 6 N s 155 0.175516 7 N s
188 0.143333 9 C s 242 0.129445 11 N s
246 0.126349 11 N s 97 0.124677 5 C s
147 -0.118878 7 N s 120 -0.109282 6 N s
Vector 12 Occ=2.000000D+00 E=-1.491122D+00
MO Center= 1.1D+00, 7.2D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456313 10 O s 219 0.315067 10 O s
188 0.258624 9 C s 211 -0.158446 10 O s
124 -0.128745 6 N s 218 0.101259 10 O pz
210 -0.099122 10 O s 184 -0.098125 9 C s
191 -0.089614 9 C pz 187 -0.084295 9 C pz
Vector 13 Occ=2.000000D+00 E=-1.482119D+00
MO Center= -5.8D-01, -1.1D+00, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.379823 3 O s 6 0.373527 1 O s
10 0.306870 1 O s 64 -0.301893 3 O s
68 0.175461 3 O s 14 -0.154493 1 O s
56 0.130363 3 O s 2 -0.128663 1 O s
35 -0.114017 2 N py 43 -0.102924 2 N py
Vector 14 Occ=2.000000D+00 E=-1.403884D+00
MO Center= 3.1D-01, -3.2D-02, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.388921 11 N s 246 0.258642 11 N s
97 0.232967 5 C s 151 -0.201655 7 N s
238 -0.142284 11 N s 6 -0.112573 1 O s
124 -0.112077 6 N s 215 -0.096224 10 O s
10 -0.095098 1 O s 237 -0.090265 11 N s
Vector 15 Occ=2.000000D+00 E=-1.314890D+00
MO Center= -2.5D-01, -3.6D-01, 6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.248710 2 N s 97 0.223035 5 C s
37 0.213276 2 N s 60 -0.203214 3 O s
242 -0.196787 11 N s 246 -0.175628 11 N s
64 -0.172564 3 O s 6 -0.165936 1 O s
10 -0.143311 1 O s 41 -0.127927 2 N s
Vector 16 Occ=2.000000D+00 E=-1.216173D+00
MO Center= -1.1D-01, 8.3D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302885 7 N s 124 -0.272281 6 N s
155 0.265732 7 N s 128 -0.257555 6 N s
33 0.197109 2 N s 37 0.142380 2 N s
132 0.133070 6 N s 41 -0.131821 2 N s
159 -0.129484 7 N s 99 -0.124552 5 C py
Vector 17 Occ=2.000000D+00 E=-1.114367D+00
MO Center= 2.9D-01, 5.3D-01, -7.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.309101 7 N s 132 -0.237383 6 N s
188 -0.218395 9 C s 196 -0.189294 9 C s
242 0.159992 11 N s 244 -0.152292 11 N py
126 0.135873 6 N py 153 0.130424 7 N py
154 0.130144 7 N pz 192 -0.130226 9 C s
Vector 18 Occ=2.000000D+00 E=-1.084439D+00
MO Center= -8.9D-02, -2.4D-01, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.244161 5 C s 33 -0.177618 2 N s
245 0.150310 11 N pz 60 0.139671 3 O s
36 -0.133290 2 N pz 63 0.132045 3 O pz
37 -0.128428 2 N s 64 0.127756 3 O s
8 -0.120557 1 O py 101 0.107783 5 C s
Vector 19 Occ=2.000000D+00 E=-1.055656D+00
MO Center= -2.0D-01, -1.0D+00, 7.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224322 1 O py 35 -0.189681 2 N py
4 0.150602 1 O py 12 0.128479 1 O py
31 -0.124796 2 N py 63 0.115077 3 O pz
275 -0.112912 13 H s 159 -0.109809 7 N s
245 0.109297 11 N pz 39 -0.098543 2 N py
Vector 20 Occ=2.000000D+00 E=-1.007150D+00
MO Center= -3.3D-01, -3.3D-01, 8.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.226817 3 O pz 36 0.213298 2 N pz
245 0.159352 11 N pz 59 -0.151862 3 O pz
100 -0.147262 5 C pz 32 0.141891 2 N pz
188 -0.141343 9 C s 67 -0.131490 3 O pz
40 0.106892 2 N pz 241 0.107113 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.820073D-01
MO Center= -1.9D-01, 4.0D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.176958 6 N pz 153 0.161262 7 N py
99 0.155421 5 C py 126 -0.131844 6 N py
128 0.130892 6 N s 154 -0.129248 7 N pz
174 0.123111 8 H s 123 0.121275 6 N pz
8 0.119323 1 O py 149 0.112482 7 N py
Vector 22 Occ=2.000000D+00 E=-9.612360D-01
MO Center= -3.1D-01, -2.2D-01, 5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.182686 2 N px 37 -0.164234 2 N s
10 0.158049 1 O s 159 0.145468 7 N s
35 0.139149 2 N py 7 0.125291 1 O px
30 0.121072 2 N px 98 0.119513 5 C px
125 0.114646 6 N px 100 0.110430 5 C pz
Vector 23 Occ=2.000000D+00 E=-9.469852D-01
MO Center= 5.5D-01, 2.7D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260576 11 N py 153 0.198519 7 N py
190 -0.187751 9 C py 265 -0.182615 12 H s
159 0.177157 7 N s 240 0.177037 11 N py
149 0.132423 7 N py 132 -0.130047 6 N s
264 -0.129456 12 H s 186 -0.128085 9 C py
Vector 24 Occ=2.000000D+00 E=-9.173632D-01
MO Center= -3.1D-02, 2.4D-01, -1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.181866 7 N px 10 -0.164691 1 O s
7 -0.143516 1 O px 125 0.139328 6 N px
156 0.129257 7 N px 148 0.117681 7 N px
34 -0.113371 2 N px 6 -0.110951 1 O s
154 0.109719 7 N pz 189 0.108534 9 C px
Vector 25 Occ=2.000000D+00 E=-8.598584D-01
MO Center= 1.4D+00, 7.8D-01, -2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.428894 10 O s 215 0.294319 10 O s
218 -0.282331 10 O pz 188 -0.221991 9 C s
214 -0.204016 10 O pz 216 0.179839 10 O px
192 -0.178456 9 C s 191 0.160011 9 C pz
222 -0.147672 10 O pz 212 0.129717 10 O px
Vector 26 Occ=2.000000D+00 E=-8.484366D-01
MO Center= -8.2D-01, -4.5D-01, 1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.300205 3 O py 64 0.301522 3 O s
159 0.250327 7 N s 132 -0.225028 6 N s
66 0.214993 3 O py 58 0.208849 3 O py
60 0.199627 3 O s 83 -0.144172 4 H s
9 -0.133721 1 O pz 8 0.119805 1 O py
Vector 27 Occ=2.000000D+00 E=-8.211622D-01
MO Center= 5.6D-01, 4.4D-01, -1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.190546 10 O px 189 0.175627 9 C px
220 0.144812 10 O px 125 -0.143566 6 N px
212 0.128270 10 O px 218 0.125800 10 O pz
243 0.121439 11 N px 185 0.117836 9 C px
191 0.115208 9 C pz 152 -0.106244 7 N px
Vector 28 Occ=2.000000D+00 E=-8.165556D-01
MO Center= -2.1D-01, -8.4D-01, 9.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.245914 1 O px 10 0.223522 1 O s
11 0.184050 1 O px 3 0.170170 1 O px
61 -0.169340 3 O px 6 0.153588 1 O s
65 -0.140137 3 O px 34 -0.122275 2 N px
275 -0.122348 13 H s 152 0.119115 7 N px
Vector 29 Occ=2.000000D+00 E=-7.913451D-01
MO Center= -1.4D-01, 1.1D+00, -3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391197 6 N s 124 0.233963 6 N s
126 0.209384 6 N py 125 -0.167045 6 N px
127 0.167640 6 N pz 217 0.159704 10 O py
130 0.154852 6 N py 155 -0.153943 7 N s
122 0.141836 6 N py 99 -0.121984 5 C py
Vector 30 Occ=2.000000D+00 E=-7.774749D-01
MO Center= 1.7D-01, -4.1D-03, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.212136 3 O px 65 0.181789 3 O px
243 -0.177749 11 N px 98 -0.147507 5 C px
216 0.147924 10 O px 57 0.144388 3 O px
247 -0.140739 11 N px 239 -0.115765 11 N px
220 0.113163 10 O px 245 -0.110129 11 N pz
Vector 31 Occ=2.000000D+00 E=-7.612233D-01
MO Center= -2.9D-01, -1.6D+00, 1.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.369342 1 O pz 13 0.333376 1 O pz
5 0.254011 1 O pz 159 0.192609 7 N s
132 -0.179226 6 N s 62 0.174656 3 O py
7 -0.156790 1 O px 41 0.150807 2 N s
196 -0.147095 9 C s 66 0.143851 3 O py
Vector 32 Occ=2.000000D+00 E=-7.092904D-01
MO Center= 9.6D-01, 8.2D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.359429 10 O py 221 0.289971 10 O py
213 0.247338 10 O py 159 -0.175517 7 N s
128 -0.158230 6 N s 216 -0.117927 10 O px
41 0.113954 2 N s 127 -0.102515 6 N pz
152 -0.095077 7 N px 134 0.093918 6 N py
Vector 33 Occ=2.000000D+00 E=-6.756599D-01
MO Center= -1.5D-01, -2.7D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.256583 3 O px 65 0.237624 3 O px
34 -0.198012 2 N px 57 0.176332 3 O px
243 0.168255 11 N px 38 -0.163975 2 N px
247 0.153871 11 N px 30 -0.130950 2 N px
216 -0.131307 10 O px 245 0.122536 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.737936D-01
MO Center= -1.9D-01, 6.7D-01, -5.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.220301 6 N px 125 0.214458 6 N px
156 -0.214103 7 N px 152 -0.205154 7 N px
34 -0.199462 2 N px 38 -0.181437 2 N px
127 0.145791 6 N pz 131 0.143932 6 N pz
158 -0.142331 7 N pz 121 0.141114 6 N px
Vector 35 Occ=0.000000D+00 E=-4.242840D-01
MO Center= -1.9D-01, 1.8D-01, 1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.428751 2 N s 102 0.360091 5 C px
98 0.290811 5 C px 104 0.265161 5 C pz
129 -0.261439 6 N px 37 0.227893 2 N s
38 -0.213190 2 N px 125 -0.211026 6 N px
68 -0.198673 3 O s 94 0.184090 5 C px
Vector 36 Occ=0.000000D+00 E=-3.749378D-01
MO Center= 8.1D-01, 5.2D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.485474 9 C px 189 0.322026 9 C px
195 0.285923 9 C pz 220 -0.243225 10 O px
247 -0.229746 11 N px 216 -0.209172 10 O px
191 0.206831 9 C pz 185 0.205203 9 C px
68 0.190191 3 O s 44 -0.175821 2 N pz
Vector 37 Occ=0.000000D+00 E=-3.547418D-01
MO Center= -3.9D-01, -1.3D+00, 6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.724340 1 O s 41 -0.585078 2 N s
10 0.529337 1 O s 276 -0.392327 13 H s
43 0.330718 2 N py 39 0.304656 2 N py
246 0.290969 11 N s 37 -0.283391 2 N s
68 -0.276932 3 O s 6 0.253869 1 O s
Vector 38 Occ=0.000000D+00 E=-3.367673D-01
MO Center= -4.8D-01, -7.7D-01, 8.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.870885 6 N s 68 0.581540 3 O s
41 -0.447044 2 N s 128 0.385470 6 N s
64 0.380312 3 O s 159 -0.363077 7 N s
84 -0.361233 4 H s 266 -0.316030 12 H s
276 -0.303790 13 H s 162 -0.293797 7 N pz
Vector 39 Occ=0.000000D+00 E=-3.248772D-01
MO Center= 3.7D-02, -8.9D-02, 6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.092794 2 N s 196 -0.869690 9 C s
37 0.639066 2 N s 246 0.531882 11 N s
155 0.499303 7 N s 14 -0.460959 1 O s
192 -0.446698 9 C s 68 -0.426167 3 O s
132 0.425199 6 N s 276 0.354896 13 H s
Vector 40 Occ=0.000000D+00 E=-3.078126D-01
MO Center= -4.1D-01, 1.7D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.999124 2 N s 37 0.734977 2 N s
105 -0.673294 5 C s 175 0.567340 8 H s
155 -0.486659 7 N s 43 0.407899 2 N py
159 -0.378571 7 N s 108 -0.367629 5 C pz
266 0.367501 12 H s 250 -0.328626 11 N s
Vector 41 Occ=0.000000D+00 E=-2.916670D-01
MO Center= -9.6D-02, 5.0D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.902544 6 N s 159 -0.847607 7 N s
41 -0.654133 2 N s 175 0.574323 8 H s
84 0.528184 4 H s 196 0.472214 9 C s
266 -0.448181 12 H s 267 -0.373713 12 H s
176 0.350211 8 H s 250 0.330513 11 N s
Vector 42 Occ=0.000000D+00 E=-2.770804D-01
MO Center= -1.4D-02, -2.7D-01, 1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.223767 5 C s 132 -1.064198 6 N s
159 0.923221 7 N s 41 0.813015 2 N s
14 -0.635055 1 O s 192 -0.586497 9 C s
266 -0.545139 12 H s 37 0.462528 2 N s
107 0.415547 5 C py 84 -0.406767 4 H s
Vector 43 Occ=0.000000D+00 E=-2.628541D-01
MO Center= -2.2D-01, -1.1D+00, 9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -0.675669 13 H s 84 0.666128 4 H s
132 0.650616 6 N s 196 -0.580115 9 C s
68 -0.528814 3 O s 14 0.463482 1 O s
85 0.425834 4 H s 106 0.398309 5 C px
267 0.370767 12 H s 266 0.368077 12 H s
Vector 44 Occ=0.000000D+00 E=-2.451185D-01
MO Center= 2.0D-01, 2.6D-01, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.740213 9 C s 105 -1.123630 5 C s
132 -1.100467 6 N s 192 0.996237 9 C s
162 0.666654 7 N pz 41 -0.644380 2 N s
253 0.644160 11 N pz 250 0.600970 11 N s
108 0.568261 5 C pz 159 0.558112 7 N s
Vector 45 Occ=0.000000D+00 E=-2.383407D-01
MO Center= 1.8D-01, 6.2D-01, -4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.081975 9 C s 105 -0.839540 5 C s
108 -0.770565 5 C pz 68 -0.720634 3 O s
41 0.627114 2 N s 192 0.614647 9 C s
14 0.470656 1 O s 84 0.422803 4 H s
276 -0.383480 13 H s 44 0.353917 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.303354D-01
MO Center= 1.3D-01, 3.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.004195 6 N s 159 -1.163171 7 N s
106 0.892348 5 C px 276 0.834393 13 H s
108 -0.747260 5 C pz 162 -0.749452 7 N pz
41 0.700174 2 N s 196 -0.583552 9 C s
160 0.549293 7 N px 223 -0.542222 10 O s
Vector 47 Occ=0.000000D+00 E=-2.172368D-01
MO Center= 1.1D-01, -4.1D-01, 2.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.628372 2 N s 159 -1.957962 7 N s
107 1.313000 5 C py 14 -1.197798 1 O s
132 1.133912 6 N s 101 1.121274 5 C s
196 -1.090250 9 C s 135 -0.935589 6 N pz
108 -0.750197 5 C pz 134 0.707498 6 N py
Vector 48 Occ=0.000000D+00 E=-1.929453D-01
MO Center= -5.4D-02, -6.4D-02, 3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.421428 6 N s 159 -6.180273 7 N s
162 -2.173889 7 N pz 135 -1.673033 6 N pz
107 -1.601571 5 C py 105 1.564218 5 C s
108 1.230249 5 C pz 252 1.027465 11 N py
161 0.986357 7 N py 133 0.846519 6 N px
Vector 49 Occ=0.000000D+00 E=-1.908387D-01
MO Center= -5.8D-03, 1.7D-01, 6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 1.135507 5 C px 159 0.860922 7 N s
197 -0.856461 9 C px 160 -0.678186 7 N px
68 0.626068 3 O s 250 -0.594621 11 N s
107 -0.568726 5 C py 44 -0.523350 2 N pz
252 0.464244 11 N py 134 -0.448674 6 N py
Vector 50 Occ=0.000000D+00 E=-1.840750D-01
MO Center= -4.2D-01, -1.4D-02, -4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.359753 6 N s 159 -3.105312 7 N s
107 -1.530276 5 C py 105 1.266191 5 C s
253 -1.117196 11 N pz 41 -1.056547 2 N s
44 -1.054598 2 N pz 68 0.990429 3 O s
161 0.916295 7 N py 160 0.798797 7 N px
Vector 51 Occ=0.000000D+00 E=-1.757434D-01
MO Center= 2.1D-01, 4.6D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.835411 7 N s 196 1.734251 9 C s
132 1.710182 6 N s 199 1.293517 9 C pz
101 -1.077414 5 C s 250 -1.046594 11 N s
108 -0.991491 5 C pz 68 -0.956372 3 O s
44 0.742936 2 N pz 161 0.671588 7 N py
Vector 52 Occ=0.000000D+00 E=-1.637153D-01
MO Center= 7.1D-01, -3.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.574956 9 C s 41 3.471731 2 N s
108 -2.374055 5 C pz 68 -1.717995 3 O s
198 1.722194 9 C py 132 1.677998 6 N s
44 1.100227 2 N pz 101 1.094946 5 C s
252 -1.086573 11 N py 105 0.826913 5 C s
Vector 53 Occ=0.000000D+00 E=-1.562607D-01
MO Center= -1.6D-01, 2.7D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.048028 2 N s 108 -3.413600 5 C pz
196 -2.402417 9 C s 68 -2.338292 3 O s
106 1.930299 5 C px 159 1.516434 7 N s
14 -1.477738 1 O s 198 -1.315436 9 C py
44 1.288227 2 N pz 267 -1.066702 12 H s
Vector 54 Occ=0.000000D+00 E=-1.516616D-01
MO Center= 8.4D-02, -1.1D+00, -2.1D-04, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.431846 9 C s 252 -1.772346 11 N py
14 -1.581721 1 O s 43 -1.388646 2 N py
41 1.373535 2 N s 250 -1.264977 11 N s
107 1.203308 5 C py 267 -1.093867 12 H s
159 1.045542 7 N s 276 0.921545 13 H s
Vector 55 Occ=0.000000D+00 E=-1.403175D-01
MO Center= -6.2D-01, -2.6D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.407402 7 N s 132 -3.130440 6 N s
44 -3.106001 2 N pz 68 2.972359 3 O s
41 -2.860516 2 N s 196 2.353153 9 C s
199 1.675515 9 C pz 105 -1.653988 5 C s
250 -1.311723 11 N s 42 1.267069 2 N px
Vector 56 Occ=0.000000D+00 E=-1.372949D-01
MO Center= -8.6D-02, -1.6D-01, 3.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.379216 7 N s 132 5.865839 6 N s
162 -2.138844 7 N pz 161 1.855517 7 N py
107 1.760130 5 C py 135 -1.681516 6 N pz
277 1.474416 13 H s 105 -1.456669 5 C s
133 1.403764 6 N px 14 1.388315 1 O s
Vector 57 Occ=0.000000D+00 E=-1.219961D-01
MO Center= -4.2D-01, 6.9D-01, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.194774 2 N s 176 -1.815991 8 H s
107 1.483373 5 C py 42 1.471845 2 N px
161 1.434889 7 N py 134 -1.420323 6 N py
253 -1.169521 11 N pz 159 1.072535 7 N s
101 -0.929340 5 C s 106 -0.769976 5 C px
Vector 58 Occ=0.000000D+00 E=-1.203721D-01
MO Center= 2.4D-01, -8.5D-01, 8.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.948293 9 C s 250 -3.067872 11 N s
267 -3.035979 12 H s 107 -2.515783 5 C py
41 -1.488800 2 N s 162 1.269074 7 N pz
85 1.250334 4 H s 43 1.113533 2 N py
176 1.019140 8 H s 68 0.998492 3 O s
Vector 59 Occ=0.000000D+00 E=-1.135022D-01
MO Center= 3.9D-01, 6.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.248003 9 C s 105 5.996145 5 C s
108 -3.497503 5 C pz 199 -2.593322 9 C pz
197 2.127809 9 C px 160 -1.640040 7 N px
106 1.630783 5 C px 107 1.633508 5 C py
132 -1.346487 6 N s 198 1.215897 9 C py
Vector 60 Occ=0.000000D+00 E=-1.113809D-01
MO Center= 1.6D-01, 4.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.218377 5 C s 132 -2.909028 6 N s
108 -2.428419 5 C pz 250 2.380284 11 N s
267 -2.239297 12 H s 14 1.772463 1 O s
135 1.749528 6 N pz 43 1.699045 2 N py
106 1.624887 5 C px 159 1.311872 7 N s
Vector 61 Occ=0.000000D+00 E=-1.021239D-01
MO Center= -7.7D-01, -5.8D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.458468 7 N s 105 -5.624538 5 C s
132 -4.874182 6 N s 41 3.564038 2 N s
267 2.787257 12 H s 250 2.692000 11 N s
135 2.587503 6 N pz 162 2.459693 7 N pz
134 -2.244723 6 N py 14 -2.218169 1 O s
Vector 62 Occ=0.000000D+00 E=-1.014724D-01
MO Center= 3.6D-01, 1.2D+00, -1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.965464 5 C s 196 -8.238157 9 C s
108 -4.894417 5 C pz 159 4.379538 7 N s
199 -4.252458 9 C pz 132 -3.792850 6 N s
107 2.694445 5 C py 106 2.195365 5 C px
176 -1.862443 8 H s 197 1.719897 9 C px
Vector 63 Occ=0.000000D+00 E=-9.099584D-02
MO Center= 8.8D-02, 6.9D-01, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.963659 9 C s 105 -6.162458 5 C s
41 -5.835925 2 N s 108 5.731678 5 C pz
107 -3.903875 5 C py 199 3.701467 9 C pz
43 -2.582197 2 N py 68 2.586014 3 O s
160 -2.455677 7 N px 176 -2.394357 8 H s
Vector 64 Occ=0.000000D+00 E=-8.345527D-02
MO Center= -7.1D-01, -1.1D+00, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.294268 2 N s 107 5.275449 5 C py
196 -5.206789 9 C s 132 4.524298 6 N s
43 -3.971209 2 N py 250 3.079307 11 N s
162 -2.566740 7 N pz 14 -2.372848 1 O s
252 -2.366243 11 N py 108 -2.237905 5 C pz
Vector 65 Occ=0.000000D+00 E=-7.652295D-02
MO Center= -1.3D-01, -2.5D-01, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.612436 6 N s 159 -4.818409 7 N s
43 -4.316181 2 N py 14 -2.928418 1 O s
106 -2.572929 5 C px 162 -1.984958 7 N pz
251 1.914027 11 N px 68 1.878967 3 O s
42 1.697607 2 N px 108 -1.681219 5 C pz
Vector 66 Occ=0.000000D+00 E=-6.235803D-02
MO Center= -3.8D-01, -4.9D-01, -5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.249272 7 N s 105 -5.681164 5 C s
44 -4.526109 2 N pz 132 -4.485724 6 N s
108 3.983125 5 C pz 68 3.632093 3 O s
135 3.355631 6 N pz 107 -2.993184 5 C py
250 2.979788 11 N s 101 -2.086997 5 C s
Vector 67 Occ=0.000000D+00 E=-6.082986D-02
MO Center= 5.6D-01, -6.2D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.154600 9 C s 159 4.816107 7 N s
132 -3.411521 6 N s 41 -3.264505 2 N s
250 -3.044141 11 N s 198 -2.979388 9 C py
106 -2.945592 5 C px 267 -2.941893 12 H s
253 2.565543 11 N pz 44 2.543303 2 N pz
Vector 68 Occ=0.000000D+00 E=-5.547375D-02
MO Center= 6.9D-01, -3.0D-01, 8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.063347 2 N s 159 7.710677 7 N s
105 -6.511169 5 C s 250 6.245221 11 N s
68 -4.361417 3 O s 44 4.330220 2 N pz
196 -4.215207 9 C s 132 -3.712974 6 N s
108 -2.882131 5 C pz 43 2.198481 2 N py
Vector 69 Occ=0.000000D+00 E=-4.519201D-02
MO Center= 1.2D-01, -1.1D-02, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.000353 5 C s 196 -4.984897 9 C s
159 4.041050 7 N s 41 -3.688682 2 N s
161 3.097182 7 N py 175 -2.799539 8 H s
267 -2.091825 12 H s 108 -2.051844 5 C pz
106 1.956712 5 C px 252 -1.957693 11 N py
Vector 70 Occ=0.000000D+00 E=-3.741093D-02
MO Center= -1.1D-01, -6.1D-01, -7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.021824 5 C s 196 -13.316205 9 C s
159 -8.022775 7 N s 132 7.807132 6 N s
44 4.549671 2 N pz 108 -4.411138 5 C pz
253 -3.396658 11 N pz 41 -3.145086 2 N s
199 -2.784505 9 C pz 162 -2.626533 7 N pz
Vector 71 Occ=0.000000D+00 E=-3.204101D-02
MO Center= -9.0D-02, -1.4D-02, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.614452 7 N s 132 -11.631566 6 N s
105 8.092996 5 C s 196 -6.491184 9 C s
135 5.004192 6 N pz 108 -4.126969 5 C pz
162 3.738379 7 N pz 134 -3.556719 6 N py
43 -3.522605 2 N py 250 -3.248531 11 N s
Vector 72 Occ=0.000000D+00 E=-2.496154D-02
MO Center= 1.2D-01, 3.0D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.996820 2 N s 132 -8.900314 6 N s
108 -7.816949 5 C pz 198 4.257566 9 C py
107 4.165179 5 C py 252 -3.885031 11 N py
43 3.725092 2 N py 68 -3.603718 3 O s
250 -3.411611 11 N s 162 3.208342 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.246027D-02
MO Center= 2.4D-02, 6.1D-04, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.642059 11 N s 42 -4.127416 2 N px
162 3.169591 7 N pz 198 2.872451 9 C py
44 2.832731 2 N pz 132 -2.508974 6 N s
266 -2.139266 12 H s 14 2.077790 1 O s
68 -1.948211 3 O s 71 1.498713 3 O pz
Vector 74 Occ=0.000000D+00 E=-8.132362D-03
MO Center= -5.5D-01, -8.8D-02, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 7.993136 5 C pz 196 7.887378 9 C s
250 7.685295 11 N s 106 -6.810008 5 C px
105 -6.475141 5 C s 44 -4.934353 2 N pz
42 4.777425 2 N px 132 -4.710782 6 N s
68 3.742294 3 O s 266 -3.157339 12 H s
Vector 75 Occ=0.000000D+00 E= 3.075554D-03
MO Center= -3.1D-01, 3.7D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.027274 2 N s 108 -10.985171 5 C pz
250 -10.159654 11 N s 105 9.806443 5 C s
196 -9.131918 9 C s 106 7.551623 5 C px
132 7.259409 6 N s 68 -5.115200 3 O s
161 4.563110 7 N py 43 4.533318 2 N py
Vector 76 Occ=0.000000D+00 E= 1.188973D-02
MO Center= -2.5D-01, -4.0D-01, 5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.863214 7 N s 132 -18.453048 6 N s
41 -15.382835 2 N s 107 -10.843500 5 C py
135 8.178775 6 N pz 14 8.045103 1 O s
162 6.757070 7 N pz 196 6.466975 9 C s
43 4.944647 2 N py 160 -4.575150 7 N px
Vector 77 Occ=0.000000D+00 E= 1.792229D-02
MO Center= 5.8D-02, -3.7D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.125427 2 N s 196 -9.082900 9 C s
132 -6.552909 6 N s 105 6.381388 5 C s
108 -5.815951 5 C pz 250 -5.615992 11 N s
43 -5.203189 2 N py 159 4.987630 7 N s
276 -5.010403 13 H s 42 4.293216 2 N px
Vector 78 Occ=0.000000D+00 E= 2.904641D-02
MO Center= 2.6D-02, 8.4D-01, -9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 27.189580 6 N s 159 -19.831362 7 N s
196 17.122829 9 C s 105 -13.043440 5 C s
41 -12.127942 2 N s 108 9.742362 5 C pz
107 -5.541874 5 C py 135 -5.200999 6 N pz
161 4.121487 7 N py 133 3.817730 6 N px
Vector 79 Occ=0.000000D+00 E= 3.437323D-02
MO Center= 5.8D-01, 3.6D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.140706 7 N s 132 13.893587 6 N s
108 10.649057 5 C pz 196 9.619415 9 C s
41 -9.122927 2 N s 135 -6.111272 6 N pz
107 -6.061105 5 C py 105 -5.671471 5 C s
134 4.568926 6 N py 252 3.563205 11 N py
Vector 80 Occ=0.000000D+00 E= 3.985251D-02
MO Center= 3.7D-01, 6.1D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.906707 6 N s 159 -24.004415 7 N s
41 8.732122 2 N s 135 -6.316214 6 N pz
162 -5.528020 7 N pz 250 -5.436765 11 N s
105 3.816091 5 C s 44 3.511986 2 N pz
108 -3.515125 5 C pz 133 3.496083 6 N px
Vector 81 Occ=0.000000D+00 E= 6.454926D-02
MO Center= 1.8D-01, 9.1D-01, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.077595 2 N s 196 -10.043067 9 C s
105 8.744832 5 C s 108 -7.084848 5 C pz
161 -5.509006 7 N py 252 -5.392673 11 N py
250 -4.994359 11 N s 223 -4.762120 10 O s
159 4.476679 7 N s 134 4.282152 6 N py
Vector 82 Occ=0.000000D+00 E= 6.917503D-02
MO Center= 1.3D-01, 6.0D-01, -5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.811825 7 N s 132 -11.643855 6 N s
161 -7.509449 7 N py 250 -7.293610 11 N s
68 6.441318 3 O s 162 5.943830 7 N pz
14 -5.425515 1 O s 44 -4.637733 2 N pz
135 3.961467 6 N pz 175 3.830705 8 H s
Vector 83 Occ=0.000000D+00 E= 8.065930D-02
MO Center= 6.3D-01, 6.7D-01, -1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.834841 7 N s 132 -7.996638 6 N s
14 -7.894567 1 O s 250 7.853681 11 N s
252 6.788075 11 N py 43 -6.053287 2 N py
223 -5.896636 10 O s 68 5.308655 3 O s
161 4.964838 7 N py 135 4.433668 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.555795D-02
MO Center= 1.3D+00, 6.7D-01, -2.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.559725 7 N s 132 32.357476 6 N s
105 -28.007412 5 C s 196 27.862789 9 C s
108 13.167601 5 C pz 199 11.781493 9 C pz
162 -7.261883 7 N pz 107 -7.220153 5 C py
197 -7.196318 9 C px 135 -7.011729 6 N pz
Vector 85 Occ=0.000000D+00 E= 9.053994D-02
MO Center= 7.4D-01, -9.7D-02, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.865706 5 C s 196 -15.585417 9 C s
14 9.506422 1 O s 43 9.414242 2 N py
108 -6.463958 5 C pz 132 -6.209241 6 N s
68 -5.588271 3 O s 198 5.223975 9 C py
199 -5.228264 9 C pz 106 5.014365 5 C px
Vector 86 Occ=0.000000D+00 E= 9.863107D-02
MO Center= -3.1D-01, -6.8D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.561860 2 N s 68 -15.414471 3 O s
132 -11.082334 6 N s 14 -10.633740 1 O s
159 9.706422 7 N s 84 5.788863 4 H s
161 -5.806591 7 N py 252 -5.635796 11 N py
44 5.340557 2 N pz 105 -5.063753 5 C s
Vector 87 Occ=0.000000D+00 E= 1.099388D-01
MO Center= 1.2D-01, 2.6D-01, -3.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.285000 11 N py 68 4.962259 3 O s
161 -3.773353 7 N py 266 -3.563373 12 H s
41 -3.521496 2 N s 135 -3.459475 6 N pz
132 3.426523 6 N s 250 -3.130383 11 N s
134 2.891544 6 N py 105 2.572037 5 C s
Vector 88 Occ=0.000000D+00 E= 1.394230D-01
MO Center= -4.0D-01, 1.1D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 51.454701 7 N s 132 -43.200855 6 N s
135 20.637753 6 N pz 134 -14.869576 6 N py
196 -13.915074 9 C s 162 13.173347 7 N pz
14 -12.710211 1 O s 105 10.813460 5 C s
43 -10.055987 2 N py 160 -10.095681 7 N px
Vector 89 Occ=0.000000D+00 E= 1.523223D-01
MO Center= 2.6D-01, 5.4D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.838879 7 N s 132 -20.882940 6 N s
196 -8.210139 9 C s 68 -7.247302 3 O s
41 7.141269 2 N s 135 5.930988 6 N pz
105 5.569223 5 C s 175 -5.319098 8 H s
162 4.436087 7 N pz 160 -3.885730 7 N px
Vector 90 Occ=0.000000D+00 E= 1.613732D-01
MO Center= -2.3D-01, -5.8D-02, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.987395 7 N s 132 -17.160603 6 N s
68 -11.861693 3 O s 41 9.275501 2 N s
135 9.097218 6 N pz 14 5.842330 1 O s
162 5.096593 7 N pz 134 -4.852060 6 N py
223 -4.150530 10 O s 196 4.083918 9 C s
Vector 91 Occ=0.000000D+00 E= 2.010060D-01
MO Center= -7.6D-01, -1.4D+00, 1.7D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.718646 7 N s 132 -7.871535 6 N s
84 -5.401828 4 H s 135 4.883706 6 N pz
196 -4.667240 9 C s 108 -3.630856 5 C pz
250 -3.600899 11 N s 101 3.348348 5 C s
105 3.098889 5 C s 276 2.918538 13 H s
Vector 92 Occ=0.000000D+00 E= 2.052483D-01
MO Center= -7.6D-01, -1.2D+00, 1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.343454 7 N s 132 -25.285178 6 N s
135 11.805795 6 N pz 84 -7.579835 4 H s
162 7.521421 7 N pz 134 -6.910956 6 N py
133 -5.319777 6 N px 160 -4.953103 7 N px
71 4.582361 3 O pz 276 -4.409422 13 H s
Vector 93 Occ=0.000000D+00 E= 2.510185D-01
MO Center= 1.2D-01, -6.6D-01, 9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.069227 7 N s 132 -11.259930 6 N s
105 8.848375 5 C s 250 -7.631925 11 N s
196 -7.419081 9 C s 135 6.800581 6 N pz
14 -5.191452 1 O s 43 -5.010939 2 N py
134 -4.659754 6 N py 108 -4.535232 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.558489D-01
MO Center= -3.2D-01, -4.5D-01, 6.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.827771 2 N s 14 -5.432622 1 O s
68 -5.332948 3 O s 108 -4.818879 5 C pz
159 -4.708043 7 N s 44 3.819279 2 N pz
107 3.781418 5 C py 250 -3.392442 11 N s
43 -2.807569 2 N py 103 2.332115 5 C py
Vector 95 Occ=0.000000D+00 E= 2.626931D-01
MO Center= 8.0D-02, 1.9D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.893075 3 O s 250 -7.907070 11 N s
132 -7.189149 6 N s 43 -6.548986 2 N py
14 -6.151590 1 O s 44 -6.087080 2 N pz
159 5.342974 7 N s 135 4.155066 6 N pz
175 3.993927 8 H s 134 -3.610083 6 N py
Vector 96 Occ=0.000000D+00 E= 2.677886D-01
MO Center= 2.8D-01, 8.1D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.689725 6 N s 159 -7.440620 7 N s
161 4.014721 7 N py 175 -3.967005 8 H s
135 -3.576296 6 N pz 162 -2.743163 7 N pz
252 2.540012 11 N py 266 1.775141 12 H s
276 -1.454767 13 H s 133 1.403510 6 N px
Vector 97 Occ=0.000000D+00 E= 2.808290D-01
MO Center= 1.3D-01, 4.7D-01, -5.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.436552 7 N s 175 -6.505305 8 H s
161 5.882157 7 N py 68 5.285954 3 O s
196 5.289095 9 C s 41 -4.664156 2 N s
43 -4.081130 2 N py 134 -4.077677 6 N py
276 -4.050554 13 H s 250 -3.929506 11 N s
Vector 98 Occ=0.000000D+00 E= 2.889129D-01
MO Center= 3.4D-01, -1.9D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.353261 5 C s 250 -9.169297 11 N s
132 -7.051777 6 N s 43 5.873550 2 N py
266 5.073227 12 H s 159 4.902037 7 N s
108 -4.763391 5 C pz 161 4.766228 7 N py
14 4.675239 1 O s 175 -4.472141 8 H s
Vector 99 Occ=0.000000D+00 E= 2.919463D-01
MO Center= 3.1D-01, -1.3D-01, -6.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.846632 7 N s 132 11.912584 6 N s
196 5.265520 9 C s 105 -5.225601 5 C s
135 -3.739618 6 N pz 108 3.622369 5 C pz
44 -3.567190 2 N pz 43 -3.507512 2 N py
68 3.414758 3 O s 266 -3.407996 12 H s
Vector 100 Occ=0.000000D+00 E= 3.257420D-01
MO Center= 5.4D-01, 1.0D-01, -7.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.753346 2 N s 266 -4.979310 12 H s
108 -4.725757 5 C pz 68 -4.688031 3 O s
251 4.464244 11 N px 105 4.206639 5 C s
253 -4.063761 11 N pz 198 3.970499 9 C py
252 -3.844464 11 N py 196 -3.428030 9 C s
Vector 101 Occ=0.000000D+00 E= 3.322487D-01
MO Center= -6.6D-01, -8.0D-01, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.193409 2 N s 108 -8.087061 5 C pz
159 -8.039280 7 N s 196 -7.626265 9 C s
101 -7.506143 5 C s 68 -7.195189 3 O s
132 4.830607 6 N s 44 4.339483 2 N pz
104 -4.227497 5 C pz 37 3.997364 2 N s
Vector 102 Occ=0.000000D+00 E= 3.356375D-01
MO Center= 1.0D-01, 8.1D-01, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.742486 5 C s 101 -3.648166 5 C s
159 -3.593617 7 N s 196 -3.178001 9 C s
103 1.954296 5 C py 14 1.783787 1 O s
249 1.668480 11 N pz 192 1.563112 9 C s
102 -1.482121 5 C px 107 1.450496 5 C py
Vector 103 Occ=0.000000D+00 E= 3.391259D-01
MO Center= -7.0D-02, 7.7D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.681489 7 N s 132 -6.006861 6 N s
104 -3.419083 5 C pz 41 3.331034 2 N s
135 3.294744 6 N pz 102 3.238951 5 C px
43 3.183268 2 N py 105 -3.046218 5 C s
249 -2.740552 11 N pz 101 2.708871 5 C s
Vector 104 Occ=0.000000D+00 E= 3.618034D-01
MO Center= 1.8D-01, 3.5D-01, -2.7D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.768993 2 N s 108 -6.958465 5 C pz
250 -6.899068 11 N s 196 -6.406414 9 C s
159 4.865903 7 N s 194 -4.182342 9 C py
68 -3.913509 3 O s 101 -3.814573 5 C s
252 -3.646147 11 N py 14 -3.372751 1 O s
Vector 105 Occ=0.000000D+00 E= 3.788974D-01
MO Center= -4.2D-01, -4.6D-01, 5.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.008891 7 N s 132 -9.068257 6 N s
196 -5.720964 9 C s 135 5.659321 6 N pz
250 -5.262433 11 N s 105 4.953031 5 C s
108 -4.547460 5 C pz 106 4.481751 5 C px
134 -3.207814 6 N py 41 2.991699 2 N s
Vector 106 Occ=0.000000D+00 E= 3.827354D-01
MO Center= -5.1D-02, 7.9D-01, -5.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.380711 11 N s 105 -4.865927 5 C s
101 -4.820515 5 C s 246 4.224328 11 N s
104 3.898239 5 C pz 41 -3.496930 2 N s
223 -3.355659 10 O s 252 3.358588 11 N py
108 3.010014 5 C pz 195 -2.636068 9 C pz
Vector 107 Occ=0.000000D+00 E= 4.081176D-01
MO Center= -3.9D-01, -1.5D-01, 7.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.024608 6 N s 159 -7.180810 7 N s
101 -5.970279 5 C s 41 -5.830479 2 N s
43 4.765096 2 N py 107 -4.240038 5 C py
128 4.145617 6 N s 196 3.794704 9 C s
105 -3.517755 5 C s 42 -3.283435 2 N px
Vector 108 Occ=0.000000D+00 E= 4.161389D-01
MO Center= 3.0D-01, 1.9D-02, -9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.600420 7 N s 105 4.414061 5 C s
68 4.012484 3 O s 196 -3.891721 9 C s
41 -3.515776 2 N s 43 -3.308267 2 N py
134 -2.645491 6 N py 132 -2.122708 6 N s
135 1.962014 6 N pz 251 1.899813 11 N px
Vector 109 Occ=0.000000D+00 E= 4.296568D-01
MO Center= -2.4D-01, 3.2D-01, 2.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.762108 2 N s 105 -12.457454 5 C s
159 -9.637153 7 N s 196 8.160742 9 C s
132 7.130045 6 N s 14 -5.535598 1 O s
135 -5.296363 6 N pz 161 -5.154080 7 N py
175 5.007641 8 H s 134 4.362909 6 N py
Vector 110 Occ=0.000000D+00 E= 4.334988D-01
MO Center= -1.7D-01, 2.5D-01, 2.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.898896 6 N s 250 9.650446 11 N s
159 -9.452669 7 N s 105 -9.263271 5 C s
196 7.723330 9 C s 108 7.314343 5 C pz
101 -7.038015 5 C s 252 6.423384 11 N py
223 -5.317401 10 O s 41 -5.198736 2 N s
Vector 111 Occ=0.000000D+00 E= 4.435112D-01
MO Center= -2.3D-01, 3.5D-01, 5.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.775894 5 C s 196 -10.237864 9 C s
41 -5.153010 2 N s 108 -5.079027 5 C pz
223 4.919367 10 O s 106 4.709955 5 C px
44 3.886328 2 N pz 42 -3.848119 2 N px
103 -3.418878 5 C py 195 3.375355 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.542459D-01
MO Center= -1.1D-01, 2.0D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.011416 6 N s 192 -6.789369 9 C s
196 -5.592684 9 C s 103 -5.274360 5 C py
223 5.070591 10 O s 14 -4.941079 1 O s
101 -4.955529 5 C s 104 4.831909 5 C pz
44 3.025810 2 N pz 195 3.008866 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.701814D-01
MO Center= -1.6D-02, -2.0D-01, 3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.605536 7 N s 132 11.800053 6 N s
196 7.492863 9 C s 105 -7.421110 5 C s
108 7.004560 5 C pz 41 -6.395521 2 N s
135 -5.554087 6 N pz 101 -4.956244 5 C s
192 -4.964131 9 C s 14 3.598163 1 O s
Vector 114 Occ=0.000000D+00 E= 4.755083D-01
MO Center= 2.8D-01, -4.8D-02, -5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.697557 6 N s 159 -10.302107 7 N s
192 8.696838 9 C s 196 8.333604 9 C s
101 7.757278 5 C s 223 -6.882562 10 O s
41 -5.661880 2 N s 135 -5.279047 6 N pz
252 -4.798724 11 N py 108 4.051897 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.148774D-01
MO Center= -2.4D-01, -1.8D-01, 1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.552078 2 N s 14 -5.038350 1 O s
196 -4.992116 9 C s 134 3.618099 6 N py
108 -3.579372 5 C pz 192 3.516244 9 C s
105 3.168244 5 C s 223 -3.140070 10 O s
107 2.788206 5 C py 162 -2.600148 7 N pz
Vector 116 Occ=0.000000D+00 E= 5.251903D-01
MO Center= -2.8D-01, -1.7D-01, 4.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.886514 5 C s 68 -3.124406 3 O s
250 -2.982003 11 N s 44 2.862087 2 N pz
105 2.598072 5 C s 14 -2.155401 1 O s
37 -2.163906 2 N s 108 -2.156226 5 C pz
104 1.910051 5 C pz 223 1.848748 10 O s
Vector 117 Occ=0.000000D+00 E= 5.326296D-01
MO Center= 1.0D-01, 7.2D-01, -6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.973494 6 N s 159 -17.500403 7 N s
105 -8.529815 5 C s 196 8.183607 9 C s
223 -6.312694 10 O s 192 4.869334 9 C s
194 4.524268 9 C py 162 -4.180088 7 N pz
135 -3.801256 6 N pz 195 -3.755187 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.402173D-01
MO Center= 2.1D-01, 2.3D-01, -7.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.176856 2 N s 159 -9.584908 7 N s
250 -7.944882 11 N s 192 7.731941 9 C s
132 5.781610 6 N s 196 5.611877 9 C s
157 4.666671 7 N py 14 -4.353839 1 O s
195 4.262505 9 C pz 161 4.206378 7 N py
Vector 119 Occ=0.000000D+00 E= 5.511744D-01
MO Center= 3.5D-01, 3.6D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.093410 6 N s 41 -5.152256 2 N s
159 -4.664665 7 N s 135 -3.004757 6 N pz
134 2.395042 6 N py 192 -2.243250 9 C s
250 2.204578 11 N s 195 -2.125537 9 C pz
14 2.066247 1 O s 223 -2.022902 10 O s
Vector 120 Occ=0.000000D+00 E= 5.769990D-01
MO Center= 7.1D-02, -1.4D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.280616 7 N s 132 14.699642 6 N s
101 -5.527048 5 C s 155 5.128023 7 N s
162 -4.417413 7 N pz 37 4.310583 2 N s
135 -4.023715 6 N pz 250 -3.951110 11 N s
223 -3.276828 10 O s 246 3.232600 11 N s
Vector 121 Occ=0.000000D+00 E= 5.917774D-01
MO Center= 6.5D-02, -1.3D+00, 9.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.124658 9 C s 105 2.652162 5 C s
12 2.428377 1 O py 275 2.299082 13 H s
43 2.234238 2 N py 107 -2.075025 5 C py
14 2.052456 1 O s 10 -1.831725 1 O s
68 -1.815393 3 O s 11 1.739678 1 O px
Vector 122 Occ=0.000000D+00 E= 6.165367D-01
MO Center= 3.3D-02, -2.3D-01, 8.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.744655 6 N s 105 -7.846031 5 C s
196 6.367467 9 C s 246 -5.456447 11 N s
41 4.504970 2 N s 104 -4.143292 5 C pz
192 4.070256 9 C s 159 -3.841084 7 N s
250 -3.404860 11 N s 102 3.176323 5 C px
Vector 123 Occ=0.000000D+00 E= 6.363029D-01
MO Center= -5.6D-01, -2.9D-01, 1.1D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.008537 6 N s 159 -8.009079 7 N s
103 -5.144709 5 C py 68 -4.537323 3 O s
40 4.077893 2 N pz 43 3.790259 2 N py
161 -3.346849 7 N py 135 -3.071876 6 N pz
107 -2.997287 5 C py 14 2.972243 1 O s
Vector 124 Occ=0.000000D+00 E= 6.541792D-01
MO Center= 3.4D-01, 4.7D-01, -6.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.841644 2 N s 250 -5.709001 11 N s
252 -4.890259 11 N py 155 -4.543379 7 N s
266 -4.272071 12 H s 161 -4.088468 7 N py
68 -3.885910 3 O s 248 -3.667759 11 N py
246 2.704047 11 N s 175 2.663182 8 H s
Vector 125 Occ=0.000000D+00 E= 6.731657D-01
MO Center= 2.0D-01, 2.2D-01, -5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.969247 6 N s 159 -9.512715 7 N s
41 -8.223574 2 N s 196 5.543910 9 C s
192 5.112604 9 C s 108 3.641188 5 C pz
68 3.427633 3 O s 105 -3.400986 5 C s
101 -3.084745 5 C s 103 -3.075429 5 C py
Vector 126 Occ=0.000000D+00 E= 6.899846D-01
MO Center= 6.9D-02, 7.9D-02, -2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.602295 6 N s 159 -6.144525 7 N s
250 -4.641496 11 N s 192 4.561039 9 C s
155 -4.455673 7 N s 196 3.831934 9 C s
101 -3.015571 5 C s 128 2.887407 6 N s
14 -2.770806 1 O s 105 -2.528565 5 C s
Vector 127 Occ=0.000000D+00 E= 6.999511D-01
MO Center= 2.6D-02, -9.0D-03, -1.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.363951 11 N s 196 7.856215 9 C s
101 7.717238 5 C s 159 5.839264 7 N s
41 -5.488176 2 N s 132 -4.744761 6 N s
105 -4.293552 5 C s 195 4.197618 9 C pz
192 3.857351 9 C s 108 3.834388 5 C pz
Vector 128 Occ=0.000000D+00 E= 7.077676D-01
MO Center= -4.1D-01, -1.5D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.483644 6 N s 159 -10.523071 7 N s
161 3.538487 7 N py 103 -3.362692 5 C py
246 -3.193216 11 N s 196 3.119635 9 C s
105 -2.500219 5 C s 135 -2.292117 6 N pz
102 2.097451 5 C px 39 2.039807 2 N py
Vector 129 Occ=0.000000D+00 E= 7.384576D-01
MO Center= -5.1D-01, -1.4D-01, 1.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.468669 7 N s 132 -11.868632 6 N s
196 -4.768573 9 C s 105 3.825092 5 C s
135 3.761177 6 N pz 155 -3.752965 7 N s
14 -3.584470 1 O s 162 3.301522 7 N pz
101 3.178392 5 C s 192 3.067803 9 C s
Vector 130 Occ=0.000000D+00 E= 7.498358D-01
MO Center= 1.2D-01, 1.5D-01, -6.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.122127 7 N s 132 -6.362627 6 N s
161 -4.962594 7 N py 250 -3.919305 11 N s
101 3.298626 5 C s 155 -2.815713 7 N s
107 -2.799606 5 C py 105 2.684147 5 C s
43 2.609427 2 N py 175 2.340066 8 H s
Vector 131 Occ=0.000000D+00 E= 7.575684D-01
MO Center= -3.8D-02, 8.0D-02, 3.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.852728 6 N s 159 -9.259992 7 N s
135 -3.659512 6 N pz 196 2.875587 9 C s
250 -2.671068 11 N s 105 -2.248138 5 C s
41 -2.066572 2 N s 68 2.067498 3 O s
162 -2.064625 7 N pz 160 2.028131 7 N px
Vector 132 Occ=0.000000D+00 E= 7.698193D-01
MO Center= -2.5D-01, 6.4D-01, 3.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.021253 7 N s 132 -12.620020 6 N s
135 5.555011 6 N pz 162 4.115558 7 N pz
134 -3.201898 6 N py 37 2.769048 2 N s
64 -2.703961 3 O s 160 -2.590020 7 N px
133 -2.282336 6 N px 155 -2.184512 7 N s
Vector 133 Occ=0.000000D+00 E= 7.945046D-01
MO Center= 9.4D-02, -4.3D-01, -8.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.857876 9 C s 192 4.000929 9 C s
105 -3.061573 5 C s 132 3.033831 6 N s
246 -2.914055 11 N s 134 -2.882038 6 N py
103 -2.722501 5 C py 14 -2.317895 1 O s
108 2.213625 5 C pz 223 -2.189485 10 O s
Vector 134 Occ=0.000000D+00 E= 7.975315D-01
MO Center= 5.6D-01, -7.6D-02, -4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.574016 5 C s 159 -2.122959 7 N s
39 -2.084723 2 N py 41 2.011009 2 N s
68 -1.865213 3 O s 14 -1.833157 1 O s
107 1.775040 5 C py 84 1.764494 4 H s
220 -1.744258 10 O px 70 1.707216 3 O py
Vector 135 Occ=0.000000D+00 E= 8.192190D-01
MO Center= 1.1D+00, 2.9D-01, -1.5D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.201126 9 C s 105 5.761217 5 C s
223 -5.724603 10 O s 219 -4.607033 10 O s
159 -4.556974 7 N s 41 4.440992 2 N s
132 3.877358 6 N s 196 -3.896114 9 C s
246 -3.872175 11 N s 104 -3.573000 5 C pz
Vector 136 Occ=0.000000D+00 E= 8.234098D-01
MO Center= 4.4D-01, 8.7D-03, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.873459 6 N s 159 -9.488605 7 N s
105 -4.745956 5 C s 196 4.599862 9 C s
101 4.546896 5 C s 14 -3.207985 1 O s
135 -3.220672 6 N pz 68 -2.991279 3 O s
41 2.891855 2 N s 44 2.758519 2 N pz
Vector 137 Occ=0.000000D+00 E= 8.479923D-01
MO Center= 2.8D-01, -3.1D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.430322 6 N s 159 -6.605191 7 N s
101 6.332871 5 C s 41 -5.809126 2 N s
37 -5.236240 2 N s 250 -4.168063 11 N s
196 3.833592 9 C s 107 -3.378841 5 C py
14 3.357178 1 O s 246 -3.332929 11 N s
Vector 138 Occ=0.000000D+00 E= 8.512321D-01
MO Center= 1.3D-01, 2.7D-01, -5.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.826946 5 C s 159 -4.846698 7 N s
105 4.183770 5 C s 37 -4.118574 2 N s
246 -3.563177 11 N s 132 3.294835 6 N s
196 -3.116926 9 C s 108 -1.935256 5 C pz
103 -1.780949 5 C py 135 -1.754565 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.541787D-01
MO Center= 7.0D-01, 4.2D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.010205 7 N s 101 -3.870565 5 C s
68 3.048719 3 O s 132 -2.823788 6 N s
246 2.828044 11 N s 14 2.581893 1 O s
198 -2.298111 9 C py 44 -2.161677 2 N pz
105 -2.139765 5 C s 221 -1.911144 10 O py
Vector 140 Occ=0.000000D+00 E= 8.928398D-01
MO Center= -4.2D-01, 2.0D-02, 8.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.313847 2 N s 68 -5.315962 3 O s
37 4.905244 2 N s 105 -4.817000 5 C s
196 4.058277 9 C s 132 3.814302 6 N s
159 -3.479618 7 N s 155 2.812679 7 N s
67 2.662859 3 O pz 192 -2.267508 9 C s
Vector 141 Occ=0.000000D+00 E= 9.054632D-01
MO Center= 9.8D-02, 7.9D-01, -5.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.400527 6 N s 159 -9.808055 7 N s
128 -7.841554 6 N s 155 7.404149 7 N s
196 7.184912 9 C s 105 -6.614664 5 C s
103 6.356663 5 C py 192 -5.609218 9 C s
41 -4.796755 2 N s 195 -4.812851 9 C pz
Vector 142 Occ=0.000000D+00 E= 9.500239D-01
MO Center= 1.7D-01, -1.0D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.037683 7 N s 246 5.769313 11 N s
104 5.568996 5 C pz 37 -4.590773 2 N s
132 -4.510955 6 N s 192 -4.413730 9 C s
102 -3.473892 5 C px 250 3.334176 11 N s
128 2.768636 6 N s 156 2.462570 7 N px
Vector 143 Occ=0.000000D+00 E= 9.603834D-01
MO Center= -8.6D-02, -7.0D-01, 3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.487774 5 C s 192 -5.199787 9 C s
41 -3.792733 2 N s 132 -3.608825 6 N s
249 -3.558435 11 N pz 159 3.442882 7 N s
14 2.868435 1 O s 105 2.316869 5 C s
247 2.230575 11 N px 276 2.173563 13 H s
Vector 144 Occ=0.000000D+00 E= 9.937716D-01
MO Center= 3.9D-01, -4.3D-01, -5.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.091850 5 C s 249 -7.136499 11 N pz
192 -6.624131 9 C s 194 6.525766 9 C py
247 3.829302 11 N px 128 -3.726685 6 N s
104 -3.313314 5 C pz 132 -3.226230 6 N s
253 -2.994255 11 N pz 195 -2.852779 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.023089D+00
MO Center= -1.8D-02, 4.2D-01, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.472052 2 N s 132 -3.682101 6 N s
246 -3.675705 11 N s 159 3.427973 7 N s
155 -2.923275 7 N s 128 2.829164 6 N s
68 -2.810160 3 O s 250 -2.765637 11 N s
175 2.518674 8 H s 161 -2.471197 7 N py
Vector 146 Occ=0.000000D+00 E= 1.026616D+00
MO Center= -7.0D-02, 3.1D-02, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.283969 9 C s 161 3.874747 7 N py
84 -3.784709 4 H s 128 -2.870937 6 N s
175 -2.838147 8 H s 249 2.726691 11 N pz
134 -2.433800 6 N py 101 -2.396126 5 C s
41 2.323673 2 N s 158 2.293248 7 N pz
Vector 147 Occ=0.000000D+00 E= 1.044891D+00
MO Center= -1.4D-01, -4.8D-01, -1.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.668630 2 N s 128 -4.473940 6 N s
192 4.208504 9 C s 158 3.452624 7 N pz
276 -3.193445 13 H s 37 3.093178 2 N s
104 -3.036650 5 C pz 159 -2.801841 7 N s
132 2.744945 6 N s 156 -2.368198 7 N px
Vector 148 Occ=0.000000D+00 E= 1.053898D+00
MO Center= 2.1D-01, 2.5D-01, -4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.242370 7 N s 128 6.398017 6 N s
158 -5.196605 7 N pz 246 -5.089735 11 N s
132 -4.550986 6 N s 266 4.551222 12 H s
194 -4.107253 9 C py 250 -3.957798 11 N s
37 3.804041 2 N s 192 -3.505153 9 C s
Vector 149 Occ=0.000000D+00 E= 1.078252D+00
MO Center= 3.6D-01, 3.5D-01, -8.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.483511 11 N s 250 5.262202 11 N s
155 -4.153220 7 N s 105 -4.022397 5 C s
101 -3.376010 5 C s 192 -3.324071 9 C s
175 3.136864 8 H s 266 -3.100368 12 H s
128 2.962407 6 N s 196 2.806256 9 C s
Vector 150 Occ=0.000000D+00 E= 1.087908D+00
MO Center= -5.2D-01, -5.4D-01, 1.5D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.017132 7 N s 132 -10.377296 6 N s
101 8.795716 5 C s 68 5.643067 3 O s
84 -5.555422 4 H s 135 5.239832 6 N pz
37 -5.092951 2 N s 105 4.829857 5 C s
41 -4.779412 2 N s 192 -4.264127 9 C s
Vector 151 Occ=0.000000D+00 E= 1.133461D+00
MO Center= -9.7D-02, 3.0D-01, -5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.771696 9 C s 14 1.676566 1 O s
132 1.673649 6 N s 103 1.624629 5 C py
68 1.587687 3 O s 248 -1.534609 11 N py
39 -1.488438 2 N py 155 1.487843 7 N s
37 -1.467487 2 N s 40 -1.399082 2 N pz
Vector 152 Occ=0.000000D+00 E= 1.161143D+00
MO Center= 3.0D-01, 6.9D-01, -8.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.709784 6 N s 14 5.104688 1 O s
159 -4.525463 7 N s 175 -4.069035 8 H s
155 3.044332 7 N s 219 -2.992144 10 O s
41 -2.974804 2 N s 161 2.944746 7 N py
43 2.926455 2 N py 250 2.696042 11 N s
Vector 153 Occ=0.000000D+00 E= 1.211010D+00
MO Center= 9.9D-02, -3.7D-03, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.732124 9 C py 248 4.633162 11 N py
43 -3.146990 2 N py 250 3.083287 11 N s
101 2.947564 5 C s 246 2.960909 11 N s
252 2.912174 11 N py 41 -2.771242 2 N s
192 -2.629447 9 C s 249 -2.577097 11 N pz
Vector 154 Occ=0.000000D+00 E= 1.238850D+00
MO Center= 1.6D-01, 6.3D-02, -3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.420273 7 N s 14 4.998974 1 O s
132 4.878341 6 N s 101 -2.847108 5 C s
41 -2.313038 2 N s 10 -2.142594 1 O s
135 -2.127640 6 N pz 276 -1.676426 13 H s
68 -1.602989 3 O s 43 1.591655 2 N py
Vector 155 Occ=0.000000D+00 E= 1.240611D+00
MO Center= -1.9D-01, -7.0D-01, 6.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.808471 2 N s 14 -8.365693 1 O s
68 -7.608444 3 O s 159 7.068232 7 N s
132 -6.789191 6 N s 196 -5.452041 9 C s
108 -5.256949 5 C pz 44 3.677176 2 N pz
10 3.549277 1 O s 246 -3.327075 11 N s
Vector 156 Occ=0.000000D+00 E= 1.257544D+00
MO Center= -1.4D-01, -8.1D-01, 5.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.273302 9 C s 248 -2.532096 11 N py
40 2.160562 2 N pz 219 -2.064928 10 O s
41 1.925113 2 N s 14 -1.835467 1 O s
196 1.624271 9 C s 249 1.554513 11 N pz
68 -1.508318 3 O s 246 -1.491768 11 N s
Vector 157 Occ=0.000000D+00 E= 1.281585D+00
MO Center= -5.7D-01, -1.8D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.506025 3 O s 14 -8.693489 1 O s
43 -5.363327 2 N py 64 -5.098085 3 O s
132 4.469944 6 N s 159 -3.560178 7 N s
44 -3.475305 2 N pz 37 3.178089 2 N s
192 2.993582 9 C s 42 2.653143 2 N px
Vector 158 Occ=0.000000D+00 E= 1.288974D+00
MO Center= 8.7D-02, 4.1D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.651160 9 C s 101 3.658916 5 C s
41 3.594588 2 N s 155 -3.191456 7 N s
157 3.195371 7 N py 132 -2.535859 6 N s
103 2.398519 5 C py 219 -2.394462 10 O s
104 -2.282125 5 C pz 246 -2.134107 11 N s
Vector 159 Occ=0.000000D+00 E= 1.313035D+00
MO Center= -7.8D-02, 5.2D-01, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.103001 7 N s 132 -8.640558 6 N s
196 -7.300742 9 C s 105 6.819255 5 C s
135 4.773378 6 N pz 108 -4.655718 5 C pz
175 -4.123700 8 H s 195 4.040938 9 C pz
64 3.980903 3 O s 157 3.915069 7 N py
Vector 160 Occ=0.000000D+00 E= 1.321155D+00
MO Center= -1.8D-01, -4.9D-01, 6.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.974814 2 N s 14 -6.919375 1 O s
37 4.315380 2 N s 192 4.204312 9 C s
104 -3.940067 5 C pz 105 -3.583828 5 C s
246 -3.311678 11 N s 101 -2.994880 5 C s
248 -2.619100 11 N py 68 -2.541958 3 O s
Vector 161 Occ=0.000000D+00 E= 1.340958D+00
MO Center= 9.5D-02, 2.3D-01, -3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.606611 9 C s 219 -4.619173 10 O s
37 4.349642 2 N s 68 2.704434 3 O s
101 -2.472644 5 C s 103 2.329089 5 C py
104 -2.319048 5 C pz 195 -2.241352 9 C pz
132 2.149439 6 N s 14 -2.087312 1 O s
Vector 162 Occ=0.000000D+00 E= 1.358531D+00
MO Center= 8.8D-02, 1.0D-01, -6.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.394497 5 C s 37 -6.153406 2 N s
219 5.390846 10 O s 192 -4.333894 9 C s
195 4.275795 9 C pz 103 -4.201526 5 C py
40 3.947034 2 N pz 246 -3.585802 11 N s
41 -3.073411 2 N s 128 2.969090 6 N s
Vector 163 Occ=0.000000D+00 E= 1.384142D+00
MO Center= -3.9D-01, -8.3D-01, 1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.307562 5 C s 37 -6.867718 2 N s
41 -6.115336 2 N s 105 4.858737 5 C s
40 3.707521 2 N pz 159 3.647939 7 N s
246 -3.460374 11 N s 132 -3.146079 6 N s
128 -2.751527 6 N s 38 -2.550556 2 N px
Vector 164 Occ=0.000000D+00 E= 1.401715D+00
MO Center= 5.1D-01, 3.7D-03, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.231766 5 C s 104 -5.553474 5 C pz
249 -4.250990 11 N pz 250 -3.981634 11 N s
246 -3.752261 11 N s 247 3.763157 11 N px
248 -3.572843 11 N py 14 3.494173 1 O s
102 3.328282 5 C px 266 -2.984916 12 H s
Vector 165 Occ=0.000000D+00 E= 1.411318D+00
MO Center= -7.1D-02, -6.9D-02, 3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.179874 5 C s 128 -6.883773 6 N s
192 6.449349 9 C s 37 -6.078744 2 N s
219 -5.211831 10 O s 14 -4.259826 1 O s
157 -4.022183 7 N py 39 -3.595933 2 N py
158 3.557410 7 N pz 195 -3.488725 9 C pz
Vector 166 Occ=0.000000D+00 E= 1.440666D+00
MO Center= -3.1D-01, -2.5D-01, 6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.003615 2 N s 132 6.131764 6 N s
159 -5.199841 7 N s 101 -5.078107 5 C s
192 4.481997 9 C s 246 -4.343370 11 N s
104 -3.895351 5 C pz 102 2.986635 5 C px
219 -2.794919 10 O s 128 2.386513 6 N s
Vector 167 Occ=0.000000D+00 E= 1.505643D+00
MO Center= 5.5D-01, 4.4D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.382262 2 N s 195 3.160674 9 C pz
196 -2.822330 9 C s 68 -2.595993 3 O s
105 2.401620 5 C s 248 -2.259726 11 N py
219 2.248429 10 O s 108 -2.214698 5 C pz
223 2.070144 10 O s 250 -2.016432 11 N s
Vector 168 Occ=0.000000D+00 E= 1.529151D+00
MO Center= -1.7D-02, 2.7D-01, -1.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.363437 6 N s 155 -7.038544 7 N s
41 -5.989428 2 N s 159 5.707631 7 N s
37 -4.930273 2 N s 103 -4.208882 5 C py
265 4.098246 12 H s 131 -3.927588 6 N pz
248 3.925154 11 N py 246 -3.379501 11 N s
Vector 169 Occ=0.000000D+00 E= 1.582687D+00
MO Center= -3.8D-02, 3.1D-01, -9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.151868 5 C s 128 -7.492287 6 N s
132 -4.834005 6 N s 103 4.038607 5 C py
41 -3.618797 2 N s 159 3.387363 7 N s
195 -3.286665 9 C pz 130 3.148229 6 N py
155 2.636226 7 N s 193 2.371725 9 C px
Vector 170 Occ=0.000000D+00 E= 1.605980D+00
MO Center= 2.9D-01, 3.3D-01, -6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.211573 11 N s 192 10.806194 9 C s
101 9.572412 5 C s 132 5.819554 6 N s
159 -5.228218 7 N s 155 -5.095306 7 N s
37 -4.013491 2 N s 41 -3.328577 2 N s
195 2.984842 9 C pz 252 -2.966227 11 N py
Vector 171 Occ=0.000000D+00 E= 1.627843D+00
MO Center= -7.0D-02, 2.0D-01, -2.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.118362 7 N s 155 13.401087 7 N s
132 11.398672 6 N s 128 -9.744468 6 N s
192 -6.480537 9 C s 246 5.683032 11 N s
195 -5.563524 9 C pz 131 4.707314 6 N pz
135 -4.713323 6 N pz 158 4.652832 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.644396D+00
MO Center= 1.6D-01, 2.4D-01, -3.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.739283 11 N s 159 9.673760 7 N s
132 -8.761912 6 N s 155 -8.321420 7 N s
128 5.428031 6 N s 101 -4.355779 5 C s
192 -4.343791 9 C s 162 3.416780 7 N pz
265 -3.295979 12 H s 131 -3.140491 6 N pz
Vector 173 Occ=0.000000D+00 E= 1.663916D+00
MO Center= -3.5D-01, -4.4D-01, 8.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.493697 6 N s 155 -5.267999 7 N s
132 4.615747 6 N s 101 -4.177286 5 C s
103 -3.773044 5 C py 159 -3.055689 7 N s
192 3.001107 9 C s 195 2.973793 9 C pz
250 -2.830764 11 N s 130 -2.604414 6 N py
Vector 174 Occ=0.000000D+00 E= 1.733278D+00
MO Center= 1.1D-01, 7.4D-01, -5.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.899893 11 N s 155 -4.438627 7 N s
192 -4.301134 9 C s 174 4.227418 8 H s
161 -3.764845 7 N py 196 -3.600639 9 C s
195 -3.353358 9 C pz 157 -3.186285 7 N py
101 -3.053926 5 C s 175 2.835051 8 H s
Vector 175 Occ=0.000000D+00 E= 1.767528D+00
MO Center= -4.3D-02, -4.7D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.143421 11 N s 128 -2.894433 6 N s
155 2.874934 7 N s 192 -2.822819 9 C s
103 2.646524 5 C py 195 -2.158764 9 C pz
250 1.888778 11 N s 43 1.746910 2 N py
193 1.690536 9 C px 68 -1.649575 3 O s
Vector 176 Occ=0.000000D+00 E= 1.778190D+00
MO Center= 6.7D-01, 4.3D-01, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.257101 5 C py 247 -1.118638 11 N px
158 -1.084923 7 N pz 208 -0.989518 9 C d 1
220 0.906340 10 O px 194 -0.892532 9 C py
234 0.895035 10 O d 0 207 0.883539 9 C d 0
249 0.859483 11 N pz 130 0.834118 6 N py
Vector 177 Occ=0.000000D+00 E= 1.837936D+00
MO Center= -1.5D-02, -8.8D-02, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.385988 2 N s 174 -3.792485 8 H s
155 3.629594 7 N s 103 3.437168 5 C py
108 -3.205957 5 C pz 104 -3.149805 5 C pz
40 -2.676404 2 N pz 107 2.422697 5 C py
159 -2.405236 7 N s 37 2.359251 2 N s
Vector 178 Occ=0.000000D+00 E= 1.876028D+00
MO Center= -6.7D-03, -2.7D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.420756 5 C s 250 -4.589290 11 N s
128 -4.223091 6 N s 265 -3.240021 12 H s
105 3.214998 5 C s 275 3.027212 13 H s
248 -2.732848 11 N py 10 -2.438014 1 O s
195 2.278105 9 C pz 41 -2.123364 2 N s
Vector 179 Occ=0.000000D+00 E= 1.908965D+00
MO Center= -4.8D-02, -1.0D+00, 5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.623868 1 O s 275 -5.563190 13 H s
41 4.554702 2 N s 246 4.104513 11 N s
265 -3.900832 12 H s 11 -2.707256 1 O px
250 -2.638605 11 N s 108 -2.325292 5 C pz
128 -2.276509 6 N s 196 -1.854859 9 C s
Vector 180 Occ=0.000000D+00 E= 1.930229D+00
MO Center= -3.2D-01, -1.2D+00, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.367060 1 O s 39 4.958743 2 N py
64 -4.868989 3 O s 41 3.285750 2 N s
83 3.164313 4 H s 246 -2.642783 11 N s
12 2.556631 1 O py 104 -2.423358 5 C pz
128 2.351140 6 N s 102 1.908302 5 C px
Vector 181 Occ=0.000000D+00 E= 1.980324D+00
MO Center= -7.3D-01, -2.2D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.565826 4 H s 64 -5.793112 3 O s
132 3.646179 6 N s 159 -3.042861 7 N s
67 -2.958965 3 O pz 66 2.872282 3 O py
10 -2.670693 1 O s 250 -2.355531 11 N s
37 2.132470 2 N s 91 -2.137449 4 H pz
Vector 182 Occ=0.000000D+00 E= 2.045877D+00
MO Center= -6.2D-01, -7.7D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.504655 2 N s 64 -6.274028 3 O s
159 -5.591882 7 N s 132 5.505262 6 N s
101 -3.503448 5 C s 41 -3.087812 2 N s
105 -3.026688 5 C s 196 2.988131 9 C s
108 2.263229 5 C pz 275 -2.273491 13 H s
Vector 183 Occ=0.000000D+00 E= 2.085179D+00
MO Center= -5.4D-01, -9.3D-01, 1.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.275012 2 N s 64 -5.108926 3 O s
41 -4.366018 2 N s 10 -4.145041 1 O s
196 3.983629 9 C s 101 -3.536521 5 C s
105 -3.243292 5 C s 108 2.913900 5 C pz
66 2.853137 3 O py 68 2.661211 3 O s
Vector 184 Occ=0.000000D+00 E= 2.151325D+00
MO Center= 1.3D-01, 2.2D-01, -2.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.594397 6 N s 41 -2.421685 2 N s
68 2.237643 3 O s 10 2.144552 1 O s
159 -2.101562 7 N s 249 -2.029065 11 N pz
128 -1.881293 6 N s 196 1.742541 9 C s
195 -1.696556 9 C pz 115 1.671767 5 C d -1
Vector 185 Occ=0.000000D+00 E= 2.190000D+00
MO Center= 5.0D-01, 4.4D-02, -7.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.157917 7 N s 196 2.539198 9 C s
132 2.520720 6 N s 159 -2.451021 7 N s
246 -2.006212 11 N s 105 -1.771612 5 C s
206 -1.756133 9 C d -1 219 -1.754731 10 O s
68 1.664264 3 O s 10 1.634402 1 O s
Vector 186 Occ=0.000000D+00 E= 2.272939D+00
MO Center= 1.4D+00, 7.3D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.882137 9 C s 219 -9.902029 10 O s
195 -4.834685 9 C pz 222 -4.688136 10 O pz
223 -4.653553 10 O s 159 -3.560388 7 N s
104 -3.270086 5 C pz 132 3.138174 6 N s
128 -3.054585 6 N s 193 2.889593 9 C px
Vector 187 Occ=0.000000D+00 E= 2.379195D+00
MO Center= 3.6D-01, 2.4D-01, -6.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.998186 2 N s 159 -1.347186 7 N s
189 1.171604 9 C px 98 1.050424 5 C px
104 -0.980012 5 C pz 195 -0.934251 9 C pz
132 0.817376 6 N s 185 -0.755333 9 C px
251 0.752613 11 N px 94 -0.729743 5 C px
Vector 188 Occ=0.000000D+00 E= 2.387892D+00
MO Center= -8.2D-01, -8.9D-01, 2.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.531786 2 N s 68 -3.271131 3 O s
108 -2.761718 5 C pz 43 2.105407 2 N py
196 -2.049145 9 C s 106 1.520833 5 C px
44 1.367166 2 N pz 128 1.230689 6 N s
82 -1.190748 4 H s 250 -1.135604 11 N s
Vector 189 Occ=0.000000D+00 E= 2.425547D+00
MO Center= -5.4D-01, -1.6D+00, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -4.215243 2 N s 14 3.960963 1 O s
159 -3.076557 7 N s 250 2.644510 11 N s
43 2.277388 2 N py 192 -2.123337 9 C s
275 -2.103900 13 H s 155 2.087559 7 N s
128 -2.015116 6 N s 37 -1.843160 2 N s
Vector 190 Occ=0.000000D+00 E= 2.458308D+00
MO Center= 1.8D-01, -4.7D-02, -2.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.486939 2 N s 68 -2.315960 3 O s
14 -1.895468 1 O s 37 1.863448 2 N s
44 1.795574 2 N pz 108 -1.245021 5 C pz
98 1.181973 5 C px 250 -1.113677 11 N s
192 0.998541 9 C s 189 -0.973670 9 C px
Vector 191 Occ=0.000000D+00 E= 2.594561D+00
MO Center= 4.2D-01, 6.2D-01, -9.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.450918 12 H s 248 4.136110 11 N py
159 -4.003738 7 N s 132 3.772804 6 N s
174 -3.758727 8 H s 101 -3.736969 5 C s
105 -3.619162 5 C s 157 3.552235 7 N py
250 2.823499 11 N s 128 1.966336 6 N s
Vector 192 Occ=0.000000D+00 E= 2.766957D+00
MO Center= 2.2D-01, 8.9D-01, -8.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.756655 7 N s 132 -7.000127 6 N s
250 6.409584 11 N s 192 -5.546618 9 C s
174 4.414586 8 H s 246 4.395677 11 N s
157 -4.260575 7 N py 248 3.144101 11 N py
101 -3.111125 5 C s 41 -2.988805 2 N s
Vector 193 Occ=0.000000D+00 E= 2.838324D+00
MO Center= 4.9D-01, 4.1D-01, -9.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.740661 11 N s 41 -1.540184 2 N s
68 1.442610 3 O s 105 -1.171536 5 C s
108 1.091194 5 C pz 196 0.926152 9 C s
128 -0.904397 6 N s 159 0.851718 7 N s
106 -0.732116 5 C px 43 -0.690088 2 N py
Vector 194 Occ=0.000000D+00 E= 2.865186D+00
MO Center= 4.4D-01, 4.7D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.285221 7 N s 246 3.230430 11 N s
132 -3.111927 6 N s 192 -3.111164 9 C s
250 -2.435164 11 N s 219 2.091751 10 O s
155 -2.071070 7 N s 196 -1.837841 9 C s
105 1.823591 5 C s 128 1.705574 6 N s
Vector 195 Occ=0.000000D+00 E= 2.888467D+00
MO Center= 4.4D-01, 2.7D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173601 2 N s 250 -1.633700 11 N s
103 1.418749 5 C py 40 -1.276907 2 N pz
132 -1.281539 6 N s 64 1.264150 3 O s
108 -1.190690 5 C pz 104 -1.049283 5 C pz
265 -0.974863 12 H s 196 -0.933764 9 C s
Vector 196 Occ=0.000000D+00 E= 2.919184D+00
MO Center= 2.6D-01, 1.4D-01, -4.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.650157 7 N s 192 1.515824 9 C s
246 -1.484711 11 N s 128 -1.278798 6 N s
37 1.058735 2 N s 64 -1.015275 3 O s
68 -0.993368 3 O s 219 -0.800521 10 O s
39 0.771671 2 N py 115 0.705940 5 C d -1
Vector 197 Occ=0.000000D+00 E= 2.934942D+00
MO Center= 2.4D-01, 7.2D-03, -3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.671072 5 C s 250 2.405575 11 N s
128 -2.330473 6 N s 37 -2.280289 2 N s
105 -2.221945 5 C s 246 -1.998933 11 N s
155 1.954509 7 N s 223 -1.684917 10 O s
41 1.522947 2 N s 265 1.510794 12 H s
Vector 198 Occ=0.000000D+00 E= 2.996488D+00
MO Center= 2.8D-01, 7.0D-01, -7.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.630722 7 N s 128 -4.126874 6 N s
103 2.757812 5 C py 37 2.352676 2 N s
190 -1.973324 9 C py 130 1.922211 6 N py
132 -1.748936 6 N s 99 1.719849 5 C py
249 1.651082 11 N pz 174 -1.592963 8 H s
Vector 199 Occ=0.000000D+00 E= 3.023550D+00
MO Center= 3.3D-01, 2.5D-01, -6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.182618 7 N s 64 -1.128362 3 O s
40 1.082382 2 N pz 104 0.917994 5 C pz
41 -0.886186 2 N s 132 -0.870994 6 N s
10 -0.851177 1 O s 202 0.661343 9 C d 0
37 0.655124 2 N s 116 -0.621351 5 C d 0
Vector 200 Occ=0.000000D+00 E= 3.076137D+00
MO Center= 5.9D-01, 4.7D-01, -1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.067228 9 C py 157 1.936849 7 N py
206 1.719604 9 C d -1 159 -1.667380 7 N s
250 1.560219 11 N s 161 1.287429 7 N py
198 1.251554 9 C py 41 -1.215765 2 N s
155 -1.178692 7 N s 205 -1.096827 9 C d -2
Vector 201 Occ=0.000000D+00 E= 3.095789D+00
MO Center= 3.6D-01, -6.6D-02, -5.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.230452 6 N s 159 -3.987556 7 N s
250 3.114118 11 N s 101 -3.003913 5 C s
265 2.668710 12 H s 248 2.430111 11 N py
192 -2.391522 9 C s 128 2.305327 6 N s
155 1.726190 7 N s 135 -1.641823 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.123399D+00
MO Center= 2.2D-01, 1.3D-01, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.141588 5 C s 192 -3.740886 9 C s
249 -3.246860 11 N pz 41 -2.805658 2 N s
246 -2.608715 11 N s 104 -2.461400 5 C pz
196 1.993562 9 C s 247 1.981987 11 N px
102 1.629815 5 C px 64 -1.472657 3 O s
Vector 203 Occ=0.000000D+00 E= 3.182290D+00
MO Center= -5.0D-02, 1.6D+00, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.898750 7 N px 148 -0.723304 7 N px
154 0.543081 7 N pz 159 0.544762 7 N s
37 0.519242 2 N s 177 0.490866 8 H px
125 0.487398 6 N px 250 -0.477530 11 N s
150 -0.444107 7 N pz 131 -0.433437 6 N pz
Vector 204 Occ=0.000000D+00 E= 3.211062D+00
MO Center= 1.0D-02, 1.5D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.711721 11 N s 159 -3.413718 7 N s
250 3.417881 11 N s 101 -3.200357 5 C s
248 3.176270 11 N py 132 2.892131 6 N s
105 -2.679323 5 C s 104 2.429180 5 C pz
108 1.880631 5 C pz 37 -1.860943 2 N s
Vector 205 Occ=0.000000D+00 E= 3.241438D+00
MO Center= 1.8D-02, 7.8D-02, -5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.150606 6 N s 250 3.498501 11 N s
248 3.425051 11 N py 37 3.405954 2 N s
41 -3.255686 2 N s 159 -2.655520 7 N s
155 2.531433 7 N s 105 -2.456491 5 C s
101 -2.377360 5 C s 196 2.360947 9 C s
Vector 206 Occ=0.000000D+00 E= 3.293717D+00
MO Center= 3.9D-01, 1.5D-01, -7.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.699193 11 N s 219 -3.789718 10 O s
37 -2.938614 2 N s 195 -2.763178 9 C pz
191 -2.461715 9 C pz 155 2.147672 7 N s
248 2.090377 11 N py 100 1.475986 5 C pz
193 1.471784 9 C px 222 -1.448187 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.328391D+00
MO Center= 6.9D-01, -5.6D-01, -7.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.649221 11 N s 41 -1.418002 2 N s
250 1.107320 11 N s 195 -0.983489 9 C pz
219 -0.984993 10 O s 248 0.945983 11 N py
68 0.806541 3 O s 243 0.785085 11 N px
155 0.765958 7 N s 101 -0.694812 5 C s
Vector 208 Occ=0.000000D+00 E= 3.373499D+00
MO Center= -8.1D-01, -8.5D-01, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.580733 2 N s 37 -1.795366 2 N s
101 1.755585 5 C s 14 -1.492652 1 O s
40 1.302037 2 N pz 105 1.285113 5 C s
196 -1.250317 9 C s 68 -1.070245 3 O s
250 -1.028908 11 N s 103 -1.018098 5 C py
Vector 209 Occ=0.000000D+00 E= 3.401321D+00
MO Center= -6.6D-01, -1.9D+00, 9.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.603184 2 N s 101 -1.374861 5 C s
105 -1.326953 5 C s 196 1.030920 9 C s
44 -0.954507 2 N pz 280 -0.875545 13 H pz
104 -0.821523 5 C pz 223 -0.817988 10 O s
42 0.647470 2 N px 253 -0.644146 11 N pz
Vector 210 Occ=0.000000D+00 E= 3.414654D+00
MO Center= -5.0D-01, 5.1D-01, 4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.257401 7 N s 132 -1.975141 6 N s
43 1.120722 2 N py 68 -1.004323 3 O s
135 0.852166 6 N pz 41 0.797589 2 N s
125 0.749449 6 N px 108 -0.739052 5 C pz
42 -0.719614 2 N px 196 -0.631143 9 C s
Vector 211 Occ=0.000000D+00 E= 3.448605D+00
MO Center= -5.5D-01, -1.1D-01, 9.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.541583 2 N s 68 -0.915387 3 O s
34 -0.859620 2 N px 43 0.818002 2 N py
39 0.800771 2 N py 101 -0.763280 5 C s
42 -0.704061 2 N px 106 0.677775 5 C px
30 0.642795 2 N px 40 0.599801 2 N pz
Vector 212 Occ=0.000000D+00 E= 3.489808D+00
MO Center= 2.7D-01, 8.3D-01, -8.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383255 6 N s 192 2.149202 9 C s
175 -2.003018 8 H s 161 1.907451 7 N py
159 -1.877229 7 N s 266 1.465321 12 H s
157 1.430239 7 N py 219 -1.380711 10 O s
252 1.385608 11 N py 208 1.195397 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.541839D+00
MO Center= -3.9D-01, -9.9D-01, 3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.140490 2 N py 105 1.099856 5 C s
159 1.038711 7 N s 68 -0.950010 3 O s
175 -0.879154 8 H s 104 0.831236 5 C pz
132 -0.820604 6 N s 249 0.789850 11 N pz
44 0.752313 2 N pz 196 -0.712000 9 C s
Vector 214 Occ=0.000000D+00 E= 3.567143D+00
MO Center= -4.6D-01, -4.9D-01, 8.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.768416 2 N s 250 -0.883583 11 N s
37 -0.848345 2 N s 43 -0.850442 2 N py
14 -0.814593 1 O s 249 0.775869 11 N pz
219 0.755299 10 O s 247 -0.690984 11 N px
155 -0.687271 7 N s 276 -0.654219 13 H s
Vector 215 Occ=0.000000D+00 E= 3.572511D+00
MO Center= 4.2D-02, 6.8D-01, -3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.664703 7 N s 132 -2.208608 6 N s
249 1.641837 11 N pz 37 -1.394778 2 N s
104 1.331638 5 C pz 102 -1.140825 5 C px
115 -1.116086 5 C d -1 219 1.075173 10 O s
196 -1.058844 9 C s 41 1.001919 2 N s
Vector 216 Occ=0.000000D+00 E= 3.621203D+00
MO Center= 2.5D-01, -4.1D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.135522 6 N s 159 -2.969867 7 N s
37 2.379570 2 N s 105 -1.821033 5 C s
246 -1.704496 11 N s 196 1.533942 9 C s
247 1.430354 11 N px 104 -1.404796 5 C pz
41 1.229018 2 N s 155 1.220985 7 N s
Vector 217 Occ=0.000000D+00 E= 3.633252D+00
MO Center= 8.5D-02, -1.3D-01, -2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.790040 2 N s 246 -1.967189 11 N s
192 1.803480 9 C s 132 1.716036 6 N s
105 -1.607166 5 C s 41 1.539198 2 N s
196 1.395858 9 C s 104 -1.387606 5 C pz
248 -1.229955 11 N py 102 1.175275 5 C px
Vector 218 Occ=0.000000D+00 E= 3.682460D+00
MO Center= -2.0D-02, -2.0D-01, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.129654 5 C s 155 -2.869250 7 N s
192 2.475490 9 C s 266 -2.102617 12 H s
37 -1.653824 2 N s 128 1.551882 6 N s
250 1.403513 11 N s 246 -1.388809 11 N s
41 -1.239935 2 N s 157 1.138450 7 N py
Vector 219 Occ=0.000000D+00 E= 3.708283D+00
MO Center= -8.9D-02, 4.6D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.533413 7 N s 37 -3.200559 2 N s
101 2.917155 5 C s 196 -2.425177 9 C s
105 2.212969 5 C s 132 -1.867074 6 N s
104 1.787162 5 C pz 249 1.505536 11 N pz
102 -1.454694 5 C px 194 -1.397099 9 C py
Vector 220 Occ=0.000000D+00 E= 3.749426D+00
MO Center= -5.7D-01, -6.4D-01, 1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.576616 11 N s 192 -3.132642 9 C s
155 2.384525 7 N s 101 -2.209163 5 C s
84 1.738311 4 H s 14 1.620820 1 O s
157 -1.620163 7 N py 195 -1.523062 9 C pz
276 -1.490268 13 H s 68 -1.408316 3 O s
Vector 221 Occ=0.000000D+00 E= 3.791511D+00
MO Center= -8.4D-01, -1.5D+00, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.542228 7 N s 101 2.655501 5 C s
84 -2.545032 4 H s 68 2.450337 3 O s
132 -2.419798 6 N s 276 -2.230652 13 H s
135 1.714316 6 N pz 41 -1.522782 2 N s
105 1.437727 5 C s 192 1.375568 9 C s
Vector 222 Occ=0.000000D+00 E= 3.835229D+00
MO Center= 6.5D-01, -1.6D-02, -9.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.996020 9 C s 159 -3.485969 7 N s
132 3.019799 6 N s 196 2.638760 9 C s
248 -2.404768 11 N py 128 -2.115971 6 N s
105 -1.992852 5 C s 157 1.666722 7 N py
246 -1.585670 11 N s 161 1.493874 7 N py
Vector 223 Occ=0.000000D+00 E= 3.840927D+00
MO Center= 3.0D-01, 5.6D-01, -7.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.541961 5 C s 159 3.739147 7 N s
132 -3.602705 6 N s 105 2.835047 5 C s
192 2.438811 9 C s 249 -2.426157 11 N pz
246 -2.397686 11 N s 250 -2.188973 11 N s
158 1.994771 7 N pz 247 1.893742 11 N px
Vector 224 Occ=0.000000D+00 E= 3.902412D+00
MO Center= -5.1D-01, -4.4D-01, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.969664 6 N s 246 -2.745500 11 N s
159 -2.578545 7 N s 250 -2.307255 11 N s
192 2.167325 9 C s 128 2.150315 6 N s
155 -2.121368 7 N s 101 1.874812 5 C s
196 1.846487 9 C s 10 -1.614507 1 O s
Vector 225 Occ=0.000000D+00 E= 4.083050D+00
MO Center= -3.1D-01, 9.9D-02, 4.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.635112 6 N s 101 -2.188158 5 C s
155 -1.614316 7 N s 41 1.436053 2 N s
246 -1.169404 11 N s 126 -1.119109 6 N py
158 -1.109881 7 N pz 132 -1.041590 6 N s
36 -1.033690 2 N pz 159 0.883180 7 N s
Vector 226 Occ=0.000000D+00 E= 4.276146D+00
MO Center= -3.4D-01, 2.7D-01, 3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.008905 6 N s 159 5.934181 7 N s
132 -4.659424 6 N s 155 -4.336009 7 N s
158 -2.033317 7 N pz 192 1.891158 9 C s
37 -1.627787 2 N s 131 -1.631661 6 N pz
41 1.589792 2 N s 135 1.510021 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.329137D+00
MO Center= -3.1D-02, 1.3D+00, -6.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.172786 7 N s 192 -1.136871 9 C s
219 1.116668 10 O s 196 0.857685 9 C s
105 -0.852961 5 C s 174 -0.835172 8 H s
128 -0.804565 6 N s 101 0.770353 5 C s
132 0.657128 6 N s 191 0.645039 9 C pz
Vector 228 Occ=0.000000D+00 E= 4.336915D+00
MO Center= 1.3D-01, 9.2D-01, -6.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.600469 7 N s 132 3.389820 6 N s
155 2.177736 7 N s 37 -2.060054 2 N s
192 -2.036442 9 C s 196 1.917824 9 C s
101 1.813563 5 C s 105 -1.762087 5 C s
219 1.582235 10 O s 174 -1.285486 8 H s
Vector 229 Occ=0.000000D+00 E= 4.360409D+00
MO Center= -2.0D-01, 5.8D-01, -2.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.239107 5 C s 37 -2.622450 2 N s
246 -1.800708 11 N s 128 -1.644524 6 N s
158 1.500291 7 N pz 132 -1.490041 6 N s
155 1.397032 7 N s 131 1.165296 6 N pz
192 1.163789 9 C s 194 1.105117 9 C py
Vector 230 Occ=0.000000D+00 E= 4.421420D+00
MO Center= -3.0D-01, 1.2D+00, -1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.654895 5 C s 37 -1.238075 2 N s
41 -1.159778 2 N s 68 0.696997 3 O s
40 0.663275 2 N pz 103 -0.623210 5 C py
140 0.531730 6 N d 2 104 0.520167 5 C pz
137 -0.514142 6 N d -1 250 0.482796 11 N s
Vector 231 Occ=0.000000D+00 E= 4.464839D+00
MO Center= 1.8D-01, -4.7D-02, -2.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.251443 7 N s 132 -0.928255 6 N s
40 0.757492 2 N pz 64 -0.754171 3 O s
256 -0.661223 11 N d 0 101 0.558875 5 C s
135 0.478426 6 N pz 261 0.468469 11 N d 0
39 0.401607 2 N py 257 0.392249 11 N d 1
Vector 232 Occ=0.000000D+00 E= 4.513556D+00
MO Center= -1.9D-01, 2.4D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.082029 6 N s 41 -1.196987 2 N s
159 1.137442 7 N s 39 -1.117390 2 N py
132 -1.073415 6 N s 155 -0.937673 7 N s
10 -0.916673 1 O s 101 -0.891547 5 C s
246 0.870945 11 N s 104 0.789942 5 C pz
Vector 233 Occ=0.000000D+00 E= 4.522576D+00
MO Center= -3.4D-01, 3.1D-01, 4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.152204 6 N s 101 1.994325 5 C s
246 -1.212886 11 N s 250 -0.986153 11 N s
155 0.966291 7 N s 64 0.935246 3 O s
159 -0.912395 7 N s 103 0.817091 5 C py
41 0.797686 2 N s 104 -0.664991 5 C pz
Vector 234 Occ=0.000000D+00 E= 4.547776D+00
MO Center= -4.1D-02, 6.3D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.085828 5 C s 128 -3.262170 6 N s
246 -1.117439 11 N s 155 1.088228 7 N s
252 -0.982440 11 N py 37 -0.968914 2 N s
103 0.971813 5 C py 130 0.888266 6 N py
105 0.835335 5 C s 131 0.730325 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.566207D+00
MO Center= -3.7D-01, -2.9D-01, 9.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.271619 6 N s 159 -1.198387 7 N s
132 1.112155 6 N s 103 -1.062275 5 C py
61 -0.882529 3 O px 64 -0.884270 3 O s
101 0.856357 5 C s 14 -0.829072 1 O s
43 -0.810058 2 N py 246 -0.760635 11 N s
Vector 236 Occ=0.000000D+00 E= 4.584021D+00
MO Center= -1.2D-01, 1.3D-01, 7.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.945229 5 C s 128 -2.926605 6 N s
105 2.580248 5 C s 37 -2.400520 2 N s
246 -2.206879 11 N s 41 -2.124544 2 N s
132 -1.594190 6 N s 39 -1.326653 2 N py
155 1.288365 7 N s 159 1.278676 7 N s
Vector 237 Occ=0.000000D+00 E= 4.603082D+00
MO Center= -3.9D-01, -4.8D-01, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.961786 5 C s 41 1.978139 2 N s
196 -1.596450 9 C s 105 1.575056 5 C s
108 -1.351982 5 C pz 44 1.293225 2 N pz
37 -1.278767 2 N s 246 -1.226399 11 N s
68 -1.186108 3 O s 128 -1.164891 6 N s
Vector 238 Occ=0.000000D+00 E= 4.616903D+00
MO Center= 4.7D-01, 6.0D-01, -1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.581850 6 N s 159 -3.290225 7 N s
155 2.903764 7 N s 246 -2.230921 11 N s
131 1.630109 6 N pz 130 -1.576613 6 N py
135 -1.582081 6 N pz 134 1.568252 6 N py
128 -1.536825 6 N s 158 1.476824 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.646291D+00
MO Center= 7.1D-01, 2.4D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.118346 2 N s 101 -1.299615 5 C s
216 -0.913883 10 O px 212 0.730342 10 O px
105 -0.675774 5 C s 220 0.660916 10 O px
14 -0.644098 1 O s 39 0.624251 2 N py
218 -0.606469 10 O pz 10 0.554980 1 O s
Vector 240 Occ=0.000000D+00 E= 4.685453D+00
MO Center= -2.5D-01, 8.0D-01, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.535717 6 N s 159 -3.512436 7 N s
155 -2.067383 7 N s 128 1.515922 6 N s
192 1.517053 9 C s 41 -1.498561 2 N s
103 -1.434483 5 C py 37 -1.420612 2 N s
130 -1.339934 6 N py 157 1.137958 7 N py
Vector 241 Occ=0.000000D+00 E= 4.704856D+00
MO Center= 1.6D-01, -9.7D-03, -2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.004856 6 N s 159 -1.392113 7 N s
64 1.228176 3 O s 41 1.185694 2 N s
37 -1.171559 2 N s 68 -0.936775 3 O s
39 -0.862105 2 N py 192 0.744290 9 C s
38 0.705875 2 N px 195 0.675293 9 C pz
Vector 242 Occ=0.000000D+00 E= 4.735074D+00
MO Center= 9.3D-02, 1.1D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.320609 7 N s 128 -1.086161 6 N s
132 -1.037017 6 N s 39 -1.024989 2 N py
10 -0.900201 1 O s 68 -0.879538 3 O s
14 0.836340 1 O s 64 0.835059 3 O s
43 0.827798 2 N py 103 0.812983 5 C py
Vector 243 Occ=0.000000D+00 E= 4.775603D+00
MO Center= -9.9D-02, 1.5D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.181891 5 C pz 37 -1.885525 2 N s
155 -1.699115 7 N s 192 1.696175 9 C s
39 -1.504895 2 N py 102 -1.214265 5 C px
195 1.131677 9 C pz 249 1.100392 11 N pz
159 1.021700 7 N s 105 0.944143 5 C s
Vector 244 Occ=0.000000D+00 E= 4.808339D+00
MO Center= -6.0D-02, 6.5D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.837736 7 N s 105 -2.105001 5 C s
132 1.896016 6 N s 196 1.434408 9 C s
128 -1.404633 6 N s 108 1.187301 5 C pz
130 -1.176945 6 N py 131 1.103154 6 N pz
192 -1.040536 9 C s 171 0.924485 7 N d 1
Vector 245 Occ=0.000000D+00 E= 4.821984D+00
MO Center= 1.2D-01, -4.8D-01, 3.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.496684 2 N s 101 -2.394472 5 C s
132 -2.030932 6 N s 128 1.938184 6 N s
37 1.806965 2 N s 104 -1.493413 5 C pz
40 -1.386712 2 N pz 155 -1.312058 7 N s
159 1.101966 7 N s 64 1.073261 3 O s
Vector 246 Occ=0.000000D+00 E= 4.857685D+00
MO Center= -5.8D-03, -5.5D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.310359 7 N s 246 -1.904131 11 N s
101 1.815026 5 C s 132 -1.282105 6 N s
250 -1.010531 11 N s 135 0.977036 6 N pz
104 -0.913608 5 C pz 155 -0.856633 7 N s
64 0.769786 3 O s 134 -0.764061 6 N py
Vector 247 Occ=0.000000D+00 E= 4.892923D+00
MO Center= 2.7D-01, -3.9D-02, -4.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.454892 2 N s 101 -1.703337 5 C s
159 -1.393764 7 N s 37 1.195504 2 N s
266 -1.125777 12 H s 103 1.024499 5 C py
107 0.935387 5 C py 252 -0.895137 11 N py
248 -0.845200 11 N py 244 0.836011 11 N py
Vector 248 Occ=0.000000D+00 E= 4.967645D+00
MO Center= -2.8D-02, 8.5D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.888435 6 N s 159 -4.805456 7 N s
131 2.078856 6 N pz 128 -2.063007 6 N s
158 2.060258 7 N pz 135 -1.840908 6 N pz
246 1.718696 11 N s 194 1.676798 9 C py
155 1.495928 7 N s 101 -1.277658 5 C s
Vector 249 Occ=0.000000D+00 E= 5.038870D+00
MO Center= -1.7D-01, -6.0D-01, 5.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.286379 6 N s 155 -2.213305 7 N s
246 1.415987 11 N s 132 -1.319624 6 N s
159 1.310108 7 N s 51 1.167871 2 N d -1
161 -1.172942 7 N py 104 1.114885 5 C pz
105 -1.007097 5 C s 64 -0.960699 3 O s
Vector 250 Occ=0.000000D+00 E= 5.067867D+00
MO Center= -2.1D-02, -1.1D-01, 7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.343895 12 H s 155 -1.763021 7 N s
37 -1.622980 2 N s 105 -1.591780 5 C s
196 1.597326 9 C s 101 1.510961 5 C s
248 1.321181 11 N py 159 1.252892 7 N s
14 -1.229014 1 O s 108 1.184985 5 C pz
Vector 251 Occ=0.000000D+00 E= 5.130474D+00
MO Center= 5.3D-01, 5.5D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.046276 7 N s 132 -2.309385 6 N s
194 -2.032897 9 C py 250 -1.720956 11 N s
157 -1.633724 7 N py 174 1.513012 8 H s
101 1.489972 5 C s 206 -1.473245 9 C d -1
41 1.187814 2 N s 248 -1.189458 11 N py
Vector 252 Occ=0.000000D+00 E= 5.219214D+00
MO Center= -3.9D-01, -7.9D-01, 1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.009165 7 N s 132 -3.374314 6 N s
135 1.934922 6 N pz 10 1.898975 1 O s
64 1.620041 3 O s 14 -1.420689 1 O s
41 1.259132 2 N s 134 -1.242750 6 N py
115 1.229665 5 C d -1 100 -1.154882 5 C pz
Vector 253 Occ=0.000000D+00 E= 5.293922D+00
MO Center= -5.2D-01, -6.0D-01, 1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.132049 2 N s 159 -2.095776 7 N s
64 -1.956856 3 O s 104 -1.963199 5 C pz
14 -1.898412 1 O s 10 1.804648 1 O s
41 1.656467 2 N s 132 1.441076 6 N s
68 1.418961 3 O s 62 1.280858 3 O py
Vector 254 Occ=0.000000D+00 E= 5.393000D+00
MO Center= 1.6D-01, 7.3D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.681228 7 N s 174 -2.413870 8 H s
128 -2.250439 6 N s 250 2.180823 11 N s
192 -2.062290 9 C s 265 1.961899 12 H s
132 -1.651127 6 N s 101 -1.583969 5 C s
172 -1.492378 7 N d 2 159 1.467305 7 N s
Vector 255 Occ=0.000000D+00 E= 5.515711D+00
MO Center= 4.6D-01, -3.2D-01, -5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.092058 11 N s 159 4.291308 7 N s
132 -3.373478 6 N s 265 -2.191058 12 H s
155 -2.121228 7 N s 174 1.949805 8 H s
192 -1.719884 9 C s 161 -1.542635 7 N py
68 -1.405374 3 O s 266 -1.372191 12 H s
Vector 256 Occ=0.000000D+00 E= 5.545202D+00
MO Center= -2.8D-01, 3.9D-01, 2.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.471753 6 N s 132 -1.044307 6 N s
154 -1.027214 7 N pz 100 1.004863 5 C pz
155 -0.901302 7 N s 127 -0.852210 6 N pz
103 -0.836210 5 C py 105 0.810300 5 C s
153 0.765728 7 N py 8 -0.754919 1 O py
Vector 257 Occ=0.000000D+00 E= 5.674783D+00
MO Center= -2.9D-02, -3.2D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.371957 2 N s 132 -2.249814 6 N s
219 2.154675 10 O s 159 2.127788 7 N s
192 -1.839651 9 C s 196 -1.509496 9 C s
8 1.262313 1 O py 115 1.092819 5 C d -1
108 -1.062149 5 C pz 104 -0.964596 5 C pz
Vector 258 Occ=0.000000D+00 E= 5.798576D+00
MO Center= 8.1D-01, 2.1D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.193990 10 O s 192 -3.514371 9 C s
159 2.622430 7 N s 132 -2.534790 6 N s
191 2.503923 9 C pz 196 -2.452684 9 C s
105 2.330709 5 C s 195 1.944346 9 C pz
218 1.778443 10 O pz 189 -1.489918 9 C px
Vector 259 Occ=0.000000D+00 E= 5.838993D+00
MO Center= -5.2D-01, -3.2D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.572732 7 N s 219 2.453761 10 O s
192 -2.040367 9 C s 132 -1.906500 6 N s
104 1.683642 5 C pz 37 -1.629058 2 N s
63 1.509067 3 O pz 246 1.460044 11 N s
41 -1.282774 2 N s 40 1.196462 2 N pz
Vector 260 Occ=0.000000D+00 E= 6.406082D+00
MO Center= 1.4D+00, 7.9D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.797589 10 O d -2 228 0.566250 10 O d -1
231 -0.533318 10 O d 2 232 -0.426593 10 O d -2
233 -0.302678 10 O d -1 236 0.285227 10 O d 2
159 -0.211396 7 N s 205 0.205005 9 C d -2
230 0.204188 10 O d 1 132 0.198676 6 N s
Vector 261 Occ=0.000000D+00 E= 6.422235D+00
MO Center= -4.0D-01, -1.4D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.761206 11 N s 128 0.701398 6 N s
21 -0.587509 1 O d 1 72 0.553931 3 O d -2
20 0.547341 1 O d 0 105 0.475453 5 C s
192 0.457643 9 C s 250 -0.454776 11 N s
195 0.387873 9 C pz 108 -0.380423 5 C pz
Vector 262 Occ=0.000000D+00 E= 6.462256D+00
MO Center= -7.9D-01, -6.4D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.165062 5 C s 72 0.790566 3 O d -2
41 -0.678669 2 N s 37 -0.654681 2 N s
246 -0.584647 11 N s 75 0.514008 3 O d 1
77 -0.489670 3 O d -2 21 0.414880 1 O d 1
10 0.410009 1 O s 196 0.373530 9 C s
Vector 263 Occ=0.000000D+00 E= 6.465300D+00
MO Center= 1.4D+00, 7.0D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.586330 9 C s 105 1.488528 5 C s
195 1.416938 9 C pz 219 1.361859 10 O s
155 -1.267784 7 N s 159 0.965697 7 N s
246 -0.942724 11 N s 193 -0.843264 9 C px
231 -0.814307 10 O d 2 223 0.751860 10 O s
Vector 264 Occ=0.000000D+00 E= 6.494576D+00
MO Center= -8.8D-01, -4.7D-01, 2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.266266 2 N s 103 1.028729 5 C py
132 -0.901171 6 N s 75 0.765083 3 O d 1
128 -0.650847 6 N s 159 0.586692 7 N s
38 0.555353 2 N px 74 -0.535589 3 O d 0
80 -0.502945 3 O d 1 107 0.442876 5 C py
Vector 265 Occ=0.000000D+00 E= 6.560176D+00
MO Center= -3.0D-01, -1.7D+00, 1.6D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.008338 11 N s 19 0.956344 1 O d -1
192 -0.725670 9 C s 40 0.682382 2 N pz
132 -0.678833 6 N s 24 -0.662795 1 O d -1
250 0.616308 11 N s 41 -0.585682 2 N s
159 0.484169 7 N s 37 -0.478484 2 N s
Vector 266 Occ=0.000000D+00 E= 6.592456D+00
MO Center= -2.0D-01, -1.9D+00, 1.5D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.208014 1 O s 14 0.944213 1 O s
11 -0.879005 1 O px 246 -0.831920 11 N s
104 -0.790778 5 C pz 275 -0.781835 13 H s
39 0.729156 2 N py 250 -0.717137 11 N s
41 0.699209 2 N s 21 0.681462 1 O d 1
Vector 267 Occ=0.000000D+00 E= 6.669756D+00
MO Center= 1.4D+00, 7.6D-01, -2.5D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.908280 10 O d 0 234 -0.698179 10 O d 0
159 0.520203 7 N s 207 -0.501368 9 C d 0
132 -0.488127 6 N s 220 -0.483258 10 O px
230 -0.464498 10 O d 1 231 -0.455323 10 O d 2
235 0.356108 10 O d 1 236 0.348795 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.695131D+00
MO Center= -5.4D-01, -1.1D+00, 1.8D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.551854 3 O s 40 -1.068725 2 N pz
66 -1.020432 3 O py 159 -0.942895 7 N s
10 -0.817803 1 O s 83 -0.750878 4 H s
14 -0.723237 1 O s 76 0.722803 3 O d 2
68 0.696001 3 O s 103 0.694550 5 C py
Vector 269 Occ=0.000000D+00 E= 6.767673D+00
MO Center= -8.0D-01, -6.6D-01, 2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.187833 2 N s 64 -2.659191 3 O s
10 -1.747683 1 O s 196 1.585086 9 C s
68 -1.347062 3 O s 66 1.271891 3 O py
83 1.259580 4 H s 105 -1.249829 5 C s
104 -0.982849 5 C pz 108 0.909758 5 C pz
Vector 270 Occ=0.000000D+00 E= 6.803499D+00
MO Center= -6.0D-01, -1.1D+00, 1.9D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.135001 1 O s 14 1.821871 1 O s
39 1.714515 2 N py 132 1.434992 6 N s
159 -1.411107 7 N s 37 -1.180771 2 N s
275 -0.883125 13 H s 11 -0.789295 1 O px
103 -0.753643 5 C py 74 0.735515 3 O d 0
Vector 271 Occ=0.000000D+00 E= 6.845864D+00
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.599905 9 C s 219 -2.588566 10 O s
132 2.103247 6 N s 159 -1.913289 7 N s
223 -1.704775 10 O s 222 -1.492684 10 O pz
196 1.262304 9 C s 246 -1.030316 11 N s
250 -0.998143 11 N s 230 0.933257 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.893569D+00
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.288266 9 C d -1 221 1.057854 10 O py
228 -0.955292 10 O d -1 233 0.930393 10 O d -1
248 0.757016 11 N py 205 -0.709768 9 C d -2
246 0.680363 11 N s 157 0.569653 7 N py
155 -0.552772 7 N s 227 0.547158 10 O d -2
Vector 273 Occ=0.000000D+00 E= 7.000680D+00
MO Center= -9.3D-01, -4.0D-01, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 1.892073 4 H s 67 -1.707109 3 O pz
37 -1.641468 2 N s 78 1.125749 3 O d -1
73 -1.061631 3 O d -1 68 1.045415 3 O s
41 -0.805871 2 N s 64 -0.809317 3 O s
90 0.705336 4 H py 91 -0.659114 4 H pz
Vector 274 Occ=0.000000D+00 E= 7.008688D+00
MO Center= -2.1D-01, -1.9D+00, 1.5D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.993863 2 N s 12 -1.708736 1 O py
275 -1.698812 13 H s 14 -1.532485 1 O s
64 -1.051560 3 O s 41 1.018672 2 N s
23 0.975888 1 O d -2 18 -0.943210 1 O d -2
83 0.934245 4 H s 10 0.718386 1 O s
Vector 275 Occ=0.000000D+00 E= 2.351040D+01
MO Center= 5.8D-02, 2.6D-02, -9.9D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.052696 5 C s 92 -1.856225 5 C s
101 -1.539175 5 C s 246 1.328483 11 N s
192 -1.202976 9 C s 184 0.938193 9 C s
97 -0.868030 5 C s 37 0.857799 2 N s
183 -0.848386 9 C s 219 0.838896 10 O s
Vector 276 Occ=0.000000D+00 E= 2.371220D+01
MO Center= 6.9D-01, 5.1D-01, -1.3D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.074118 9 C s 183 -1.860383 9 C s
219 1.735409 10 O s 192 -1.213636 9 C s
196 1.160292 9 C s 105 -1.106706 5 C s
188 -1.065964 9 C s 93 -0.948606 5 C s
195 0.906350 9 C pz 92 0.850548 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498519D+01
MO Center= -2.9D-01, 5.7D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.460230 5 C s 29 -1.376045 2 N s
147 -1.347941 7 N s 28 1.292191 2 N s
146 1.268215 7 N s 120 -1.121948 6 N s
119 1.056168 6 N s 128 -0.849710 6 N s
250 -0.827165 11 N s 192 0.731000 9 C s
Vector 278 Occ=0.000000D+00 E= 3.515514D+01
MO Center= -3.5D-01, 2.1D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.733125 2 N s 28 1.619111 2 N s
147 1.375425 7 N s 146 -1.287459 7 N s
192 -0.675314 9 C s 250 0.662930 11 N s
104 0.623347 5 C pz 41 -0.593668 2 N s
120 0.577329 6 N s 119 -0.540616 6 N s
Vector 279 Occ=0.000000D+00 E= 3.518714D+01
MO Center= -7.8D-02, 7.9D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.518359 6 N s 119 1.420904 6 N s
238 -1.173028 11 N s 147 1.130225 7 N s
237 1.099393 11 N s 146 -1.057083 7 N s
128 -0.990070 6 N s 159 -0.879974 7 N s
103 0.719724 5 C py 155 0.650669 7 N s
Vector 280 Occ=0.000000D+00 E= 3.526276D+01
MO Center= 3.0D-01, 8.7D-02, -5.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.894074 11 N s 237 1.771073 11 N s
120 1.171554 6 N s 119 -1.093854 6 N s
246 -1.098016 11 N s 128 0.760709 6 N s
195 0.637443 9 C pz 192 0.633290 9 C s
250 -0.584782 11 N s 157 0.569625 7 N py
Vector 281 Occ=0.000000D+00 E= 4.952505D+01
MO Center= -1.3D-01, -2.1D+00, 1.4D+00, r^2= 9.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.338347 1 O s 1 2.237496 1 O s
41 -1.554428 2 N s 14 1.269168 1 O s
10 -0.864643 1 O s 43 0.535462 2 N py
159 -0.455444 7 N s 6 0.387569 1 O s
37 0.388473 2 N s 132 0.373898 6 N s
Vector 282 Occ=0.000000D+00 E= 4.953704D+01
MO Center= -1.0D+00, -2.1D-01, 2.3D+00, r^2= 2.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.333203 3 O s 55 2.232159 3 O s
68 1.303909 3 O s 41 -1.185770 2 N s
64 -0.992929 3 O s 132 0.673986 6 N s
159 -0.602713 7 N s 44 -0.535799 2 N pz
196 0.512777 9 C s 37 0.483233 2 N s
Vector 283 Occ=0.000000D+00 E= 4.966056D+01
MO Center= 1.4D+00, 7.9D-01, -2.6D+00, r^2= 2.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.347536 10 O s 210 2.242788 10 O s
195 -0.717864 9 C pz 219 -0.699842 10 O s
128 -0.508686 6 N s 223 -0.430820 10 O s
193 0.425440 9 C px 215 0.423468 10 O s
155 0.407028 7 N s 105 -0.351163 5 C s
center of mass
--------------
x = 0.09742901 y = 0.05170072 z = -0.03777608
moments of inertia (a.u.)
------------------
1768.618291871324 -101.673875638096 515.794676739016
-101.673875638096 1412.546160119135 486.143609751138
515.794676739016 486.143609751138 911.002756682350
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.688086 -3.107622 -3.107622 5.527158
1 0 1 0 -0.652177 -0.950121 -0.950121 1.248066
1 0 0 1 0.589920 0.625223 0.625223 -0.660526
2 2 0 0 -29.799016 -87.434996 -87.434996 145.070976
2 1 1 0 3.775631 -25.039178 -25.039178 53.853987
2 1 0 1 -7.154468 130.332777 130.332777 -267.820022
2 0 2 0 -10.045428 -178.726031 -178.726031 347.406634
2 0 1 1 -11.517095 122.486663 122.486663 -256.490421
2 0 0 2 -16.828134 -303.614452 -303.614452 590.400770
Line search:
step= 1.00 grad=-6.2D-03 hess= 1.7D-03 energy= -522.549207 mode=downhill
new step= 1.80 predicted energy= -522.550305
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 4
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.11444346 -2.08643484 1.39972749
2 N 7.0000 -0.56840999 -0.82081315 1.23984696
3 O 8.0000 -1.03801171 -0.20522658 2.32204227
4 H 1.0000 -1.23232592 -0.85670918 3.03587083
5 C 6.0000 -0.08614799 -0.09102705 0.23522037
6 N 7.0000 -0.49173369 1.27338288 0.14334610
7 N 7.0000 0.03810384 1.67884961 -0.89310058
8 H 1.0000 -0.09039401 2.65265861 -1.19951838
9 C 6.0000 0.84655519 0.63282784 -1.65797389
10 O 8.0000 1.43025336 0.78078706 -2.65332063
11 N 7.0000 0.66517888 -0.46742233 -0.80808089
12 H 1.0000 1.10291177 -1.36735441 -0.98481074
13 H 1.0000 -0.81037864 -2.70850155 1.08233300
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 468.5249436023
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.1541105184 1.0051119970 -0.5309605242
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1026.3
Time prior to 1st pass: 1026.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5469468406 -9.91D+02 1.30D-03 1.96D-02 1039.5
d= 0,ls=0.0,diis 2 -522.5500046103 -3.06D-03 3.51D-04 1.91D-03 1053.0
d= 0,ls=0.0,diis 3 -522.5486659236 1.34D-03 2.51D-04 1.20D-02 1066.2
d= 0,ls=0.0,diis 4 -522.5502420209 -1.58D-03 3.76D-05 2.36D-04 1079.4
d= 0,ls=0.0,diis 5 -522.5502624289 -2.04D-05 1.35D-05 3.06D-05 1092.6
d= 0,ls=0.0,diis 6 -522.5502650171 -2.59D-06 4.37D-06 4.62D-06 1105.6
d= 0,ls=0.0,diis 7 -522.5502655016 -4.84D-07 1.62D-06 3.52D-07 1118.7
Total DFT energy = -522.550265501559
One electron energy = -1614.306239792062
Coulomb energy = 688.322564322488
Exchange-Corr. energy = -65.091533634237
Nuclear repulsion energy = 468.524943602253
Numeric. integr. density = 66.000003126657
Total iterative time = 92.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961581D+01
MO Center= -1.1D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469671 1 O s
41 -0.028865 2 N s 14 0.027687 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961433D+01
MO Center= -1.0D+00, -2.1D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551327 3 O s 56 0.469657 3 O s
68 0.028057 3 O s 41 -0.027389 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954200D+01
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.494965D+01
MO Center= -5.7D-01, -8.2D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557521 2 N s 29 0.465589 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487949D+01
MO Center= 3.8D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557294 7 N s 147 0.465617 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485875D+01
MO Center= -4.9D-01, 1.3D+00, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557315 6 N s 120 0.465702 6 N s
128 -0.031039 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480624D+01
MO Center= 6.7D-01, -4.7D-01, -8.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557355 11 N s 238 0.465522 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075527D+01
MO Center= -8.6D-02, -9.1D-02, 2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563028 5 C s 93 0.462958 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073756D+01
MO Center= 8.5D-01, 6.3D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563065 9 C s 184 0.462861 9 C s
Vector 10 Occ=2.000000D+00 E=-1.625103D+00
MO Center= -5.6D-01, -9.0D-01, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.359276 2 N s 60 0.279594 3 O s
6 0.262391 1 O s 41 0.227832 2 N s
64 0.223326 3 O s 10 0.205281 1 O s
37 0.161480 2 N s 68 -0.160387 3 O s
29 -0.128111 2 N s 14 -0.122396 1 O s
Vector 11 Occ=2.000000D+00 E=-1.573991D+00
MO Center= -4.0D-02, 1.0D+00, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.332537 7 N s 124 0.307445 6 N s
128 0.174147 6 N s 155 0.174197 7 N s
188 0.133613 9 C s 242 0.123902 11 N s
97 0.122023 5 C s 147 -0.120523 7 N s
246 0.118436 11 N s 120 -0.111665 6 N s
Vector 12 Occ=2.000000D+00 E=-1.490686D+00
MO Center= 9.9D-01, 6.1D-01, -1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.443158 10 O s 219 0.304808 10 O s
188 0.259710 9 C s 211 -0.153964 10 O s
124 -0.121625 6 N s 6 0.109541 1 O s
218 0.099878 10 O pz 184 -0.098620 9 C s
210 -0.096328 10 O s 60 -0.091061 3 O s
Vector 13 Occ=2.000000D+00 E=-1.484979D+00
MO Center= -4.8D-01, -1.0D+00, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.369327 1 O s 60 -0.365597 3 O s
10 0.305616 1 O s 64 -0.295008 3 O s
68 0.173886 3 O s 14 -0.156520 1 O s
215 -0.130717 10 O s 2 -0.127336 1 O s
56 0.125598 3 O s 35 -0.111963 2 N py
Vector 14 Occ=2.000000D+00 E=-1.405727D+00
MO Center= 3.5D-01, -3.5D-02, -5.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.390612 11 N s 246 0.263620 11 N s
97 0.230264 5 C s 151 -0.191625 7 N s
238 -0.143055 11 N s 215 -0.112302 10 O s
6 -0.111104 1 O s 124 -0.108894 6 N s
10 -0.094230 1 O s 237 -0.090755 11 N s
Vector 15 Occ=2.000000D+00 E=-1.315314D+00
MO Center= -2.5D-01, -3.6D-01, 6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.250661 2 N s 97 0.227290 5 C s
37 0.215468 2 N s 60 -0.201223 3 O s
242 -0.189457 11 N s 64 -0.172762 3 O s
246 -0.169574 11 N s 6 -0.168426 1 O s
10 -0.145362 1 O s 41 -0.135657 2 N s
Vector 16 Occ=2.000000D+00 E=-1.213290D+00
MO Center= -1.1D-01, 8.5D-01, -2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.304250 7 N s 155 0.268768 7 N s
124 -0.267262 6 N s 128 -0.256205 6 N s
33 0.196506 2 N s 37 0.142064 2 N s
132 0.134077 6 N s 41 -0.130753 2 N s
159 -0.130095 7 N s 196 0.125186 9 C s
Vector 17 Occ=2.000000D+00 E=-1.115453D+00
MO Center= 3.1D-01, 5.1D-01, -7.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.321238 7 N s 132 -0.248687 6 N s
188 -0.213294 9 C s 196 -0.187877 9 C s
242 0.164275 11 N s 244 -0.152873 11 N py
126 0.135309 6 N py 154 0.133324 7 N pz
153 0.127102 7 N py 192 -0.127703 9 C s
Vector 18 Occ=2.000000D+00 E=-1.087254D+00
MO Center= -1.3D-01, -2.3D-01, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.242155 5 C s 33 -0.173477 2 N s
245 0.149972 11 N pz 63 0.147291 3 O pz
60 0.143174 3 O s 36 -0.140650 2 N pz
64 0.133318 3 O s 37 -0.124342 2 N s
101 0.107235 5 C s 8 -0.105751 1 O py
Vector 19 Occ=2.000000D+00 E=-1.057304D+00
MO Center= -2.3D-01, -1.0D+00, 8.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.230234 1 O py 35 -0.194477 2 N py
4 0.154401 1 O py 12 0.132173 1 O py
31 -0.127823 2 N py 159 -0.119408 7 N s
63 0.116520 3 O pz 275 -0.117010 13 H s
6 -0.103664 1 O s 274 -0.101561 13 H s
Vector 20 Occ=2.000000D+00 E=-1.011773D+00
MO Center= -2.4D-01, -3.3D-01, 7.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 -0.214052 3 O pz 36 0.203482 2 N pz
245 0.176275 11 N pz 100 -0.155448 5 C pz
188 -0.150081 9 C s 59 -0.143388 3 O pz
32 0.135432 2 N pz 67 -0.123096 3 O pz
241 0.118378 11 N pz 98 0.109306 5 C px
Vector 21 Occ=2.000000D+00 E=-9.821396D-01
MO Center= -1.8D-01, 3.9D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.179111 6 N pz 153 0.158408 7 N py
99 0.156656 5 C py 128 0.136422 6 N s
126 -0.129267 6 N py 154 -0.129794 7 N pz
123 0.123266 6 N pz 174 0.121542 8 H s
8 0.110432 1 O py 149 0.110629 7 N py
Vector 22 Occ=2.000000D+00 E=-9.621690D-01
MO Center= -3.0D-01, -1.7D-01, 5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.183416 2 N px 159 0.170488 7 N s
37 -0.154305 2 N s 10 0.152686 1 O s
35 0.139626 2 N py 132 -0.123506 6 N s
30 0.121340 2 N px 7 0.119296 1 O px
98 0.119876 5 C px 125 0.118113 6 N px
Vector 23 Occ=2.000000D+00 E=-9.482646D-01
MO Center= 5.5D-01, 2.8D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259593 11 N py 153 0.203508 7 N py
159 0.193374 7 N s 190 -0.183792 9 C py
265 -0.184593 12 H s 240 0.176571 11 N py
132 -0.145944 6 N s 149 0.135922 7 N py
264 -0.130495 12 H s 186 -0.125462 9 C py
Vector 24 Occ=2.000000D+00 E=-9.194107D-01
MO Center= -4.8D-02, 2.4D-01, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183651 7 N px 10 -0.163486 1 O s
7 -0.142902 1 O px 125 0.142601 6 N px
156 0.129579 7 N px 159 -0.122819 7 N s
34 -0.118763 2 N px 148 0.118850 7 N px
6 -0.110858 1 O s 154 0.106153 7 N pz
Vector 25 Occ=2.000000D+00 E=-8.572812D-01
MO Center= 1.4D+00, 7.7D-01, -2.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.429042 10 O s 215 0.293806 10 O s
218 -0.284477 10 O pz 188 -0.223263 9 C s
214 -0.205639 10 O pz 192 -0.180729 9 C s
216 0.174901 10 O px 191 0.160015 9 C pz
222 -0.148803 10 O pz 212 0.126181 10 O px
Vector 26 Occ=2.000000D+00 E=-8.475566D-01
MO Center= -8.1D-01, -4.6D-01, 1.9D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.295980 3 O py 64 0.294051 3 O s
159 0.275600 7 N s 132 -0.253037 6 N s
66 0.214023 3 O py 58 0.205901 3 O py
60 0.193307 3 O s 83 -0.138622 4 H s
9 -0.123900 1 O pz 8 0.121169 1 O py
Vector 27 Occ=2.000000D+00 E=-8.232926D-01
MO Center= 6.0D-01, 6.1D-01, -1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185478 10 O px 189 0.176466 9 C px
125 -0.155278 6 N px 243 0.150452 11 N px
220 0.140601 10 O px 152 -0.130399 7 N px
212 0.124889 10 O px 185 0.118620 9 C px
247 0.117927 11 N px 218 0.117054 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.173969D-01
MO Center= -2.9D-01, -1.1D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.262014 1 O px 10 0.242279 1 O s
11 0.194466 1 O px 61 -0.182439 3 O px
3 0.181382 1 O px 6 0.163430 1 O s
65 -0.151494 3 O px 9 0.132426 1 O pz
275 -0.129993 13 H s 34 -0.126179 2 N px
Vector 29 Occ=2.000000D+00 E=-7.919933D-01
MO Center= -1.2D-01, 1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.392807 6 N s 124 0.232993 6 N s
126 0.206249 6 N py 125 -0.165118 6 N px
127 0.164885 6 N pz 217 0.161655 10 O py
130 0.152827 6 N py 155 -0.152921 7 N s
122 0.139540 6 N py 221 0.121696 10 O py
Vector 30 Occ=2.000000D+00 E=-7.764415D-01
MO Center= 2.4D-01, 6.2D-02, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.201952 3 O px 243 -0.175951 11 N px
65 0.173402 3 O px 216 0.159430 10 O px
98 -0.156049 5 C px 247 -0.139063 11 N px
57 0.137370 3 O px 220 0.121946 10 O px
239 -0.114595 11 N px 212 0.107934 10 O px
Vector 31 Occ=2.000000D+00 E=-7.613347D-01
MO Center= -3.0D-01, -1.6D+00, 1.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.371213 1 O pz 13 0.334575 1 O pz
5 0.255309 1 O pz 159 0.193202 7 N s
132 -0.183678 6 N s 62 0.176838 3 O py
41 0.164630 2 N s 7 -0.162186 1 O px
196 -0.150411 9 C s 66 0.146879 3 O py
Vector 32 Occ=2.000000D+00 E=-7.065919D-01
MO Center= 9.5D-01, 8.2D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.358103 10 O py 221 0.289108 10 O py
213 0.246419 10 O py 159 -0.191388 7 N s
128 -0.158486 6 N s 216 -0.120104 10 O px
41 0.117949 2 N s 127 -0.103529 6 N pz
134 0.096245 6 N py 154 0.095377 7 N pz
Vector 33 Occ=2.000000D+00 E=-6.748568D-01
MO Center= -1.1D-01, -2.6D-01, 4.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.247791 3 O px 65 0.229924 3 O px
34 -0.196715 2 N px 243 0.172845 11 N px
57 0.170186 3 O px 38 -0.165162 2 N px
247 0.157783 11 N px 216 -0.136657 10 O px
30 -0.129919 2 N px 245 0.120725 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.688061D-01
MO Center= -1.8D-01, 6.7D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.223695 6 N px 156 -0.219910 7 N px
125 0.215790 6 N px 152 -0.208644 7 N px
34 -0.203239 2 N px 38 -0.187939 2 N px
121 0.141879 6 N px 127 0.140016 6 N pz
131 0.139605 6 N pz 158 -0.139813 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.206924D-01
MO Center= -1.6D-01, 2.1D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.395373 2 N s 102 0.372984 5 C px
98 0.293245 5 C px 129 -0.270127 6 N px
104 0.265206 5 C pz 38 -0.228135 2 N px
125 -0.216142 6 N px 37 0.197231 2 N s
68 -0.194261 3 O s 94 0.185971 5 C px
Vector 36 Occ=0.000000D+00 E=-3.717636D-01
MO Center= 8.1D-01, 5.1D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493251 9 C px 189 0.323861 9 C px
195 0.279717 9 C pz 220 -0.245584 10 O px
247 -0.236729 11 N px 216 -0.210299 10 O px
68 0.207034 3 O s 185 0.206316 9 C px
191 0.201789 9 C pz 44 -0.185678 2 N pz
Vector 37 Occ=0.000000D+00 E=-3.546977D-01
MO Center= -4.2D-01, -1.5D+00, 7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.782976 1 O s 41 -0.710796 2 N s
10 0.554555 1 O s 276 -0.440143 13 H s
37 -0.332349 2 N s 43 0.325025 2 N py
39 0.299895 2 N py 246 0.271876 11 N s
6 0.262101 1 O s 84 0.236142 4 H s
Vector 38 Occ=0.000000D+00 E=-3.390857D-01
MO Center= -5.3D-01, -7.0D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.810347 6 N s 68 0.657944 3 O s
41 -0.512019 2 N s 84 -0.421208 4 H s
64 0.412729 3 O s 128 0.382585 6 N s
159 -0.295480 7 N s 266 -0.286504 12 H s
162 -0.266476 7 N pz 276 -0.261690 13 H s
Vector 39 Occ=0.000000D+00 E=-3.252716D-01
MO Center= 9.6D-02, -5.2D-02, -4.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.988013 2 N s 196 -0.821508 9 C s
37 0.593044 2 N s 246 0.546076 11 N s
132 0.528180 6 N s 155 0.523883 7 N s
192 -0.444626 9 C s 14 -0.413344 1 O s
68 -0.409755 3 O s 266 -0.327327 12 H s
Vector 40 Occ=0.000000D+00 E=-3.072612D-01
MO Center= -4.2D-01, 1.6D-02, 2.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.072740 2 N s 37 0.781578 2 N s
105 -0.718204 5 C s 175 0.540097 8 H s
155 -0.443855 7 N s 43 0.413083 2 N py
108 -0.388420 5 C pz 266 0.371870 12 H s
250 -0.348921 11 N s 33 0.343296 2 N s
Vector 41 Occ=0.000000D+00 E=-2.913670D-01
MO Center= -9.0D-02, 7.4D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.910051 6 N s 159 -0.881065 7 N s
41 -0.649128 2 N s 175 0.598637 8 H s
196 0.533523 9 C s 84 0.504909 4 H s
266 -0.442172 12 H s 176 0.377272 8 H s
267 -0.354661 12 H s 155 -0.329981 7 N s
Vector 42 Occ=0.000000D+00 E=-2.769589D-01
MO Center= -7.3D-02, -3.0D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.223628 6 N s 105 1.180977 5 C s
159 1.078119 7 N s 41 0.863582 2 N s
192 -0.607786 9 C s 14 -0.572304 1 O s
37 0.523325 2 N s 266 -0.483859 12 H s
84 -0.402367 4 H s 107 0.395554 5 C py
Vector 43 Occ=0.000000D+00 E=-2.635078D-01
MO Center= -1.8D-01, -1.1D+00, 8.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.717292 6 N s 276 -0.683355 13 H s
84 0.668305 4 H s 196 -0.592569 9 C s
68 -0.493363 3 O s 14 0.481714 1 O s
85 0.411367 4 H s 266 0.404424 12 H s
246 -0.398178 11 N s 267 0.397863 12 H s
Vector 44 Occ=0.000000D+00 E=-2.450195D-01
MO Center= 2.2D-01, 2.5D-01, -7.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.759819 9 C s 105 -1.130691 5 C s
192 0.928182 9 C s 132 -0.849301 6 N s
250 0.627215 11 N s 253 0.611841 11 N pz
108 0.597507 5 C pz 162 0.571166 7 N pz
41 -0.546779 2 N s 199 0.388926 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.384229D-01
MO Center= 1.4D-01, 6.0D-01, -4.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.054715 9 C s 108 -0.812543 5 C pz
105 -0.776954 5 C s 68 -0.721241 3 O s
41 0.642576 2 N s 192 0.579432 9 C s
14 0.479199 1 O s 84 0.435516 4 H s
276 -0.389994 13 H s 223 -0.355654 10 O s
Vector 46 Occ=0.000000D+00 E=-2.286307D-01
MO Center= 2.0D-01, 4.0D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.800530 6 N s 159 -0.917763 7 N s
106 0.902732 5 C px 108 -0.852442 5 C pz
276 0.821220 13 H s 41 0.773636 2 N s
162 -0.706793 7 N pz 196 -0.678470 9 C s
223 -0.549375 10 O s 160 0.516556 7 N px
Vector 47 Occ=0.000000D+00 E=-2.167440D-01
MO Center= 1.1D-01, -5.9D-01, 8.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.798139 2 N s 159 -2.176348 7 N s
132 1.485132 6 N s 107 1.435906 5 C py
196 -1.370426 9 C s 101 1.242576 5 C s
14 -1.190876 1 O s 135 -1.024764 6 N pz
108 -0.874205 5 C pz 68 -0.759810 3 O s
Vector 48 Occ=0.000000D+00 E=-1.925762D-01
MO Center= 1.3D-01, 6.0D-02, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.425889 6 N s 159 -6.110203 7 N s
162 -2.197345 7 N pz 135 -1.681253 6 N pz
107 -1.573702 5 C py 105 1.376989 5 C s
108 1.221755 5 C pz 252 1.032003 11 N py
161 0.884908 7 N py 14 -0.841368 1 O s
Vector 49 Occ=0.000000D+00 E=-1.897884D-01
MO Center= -2.6D-01, 2.6D-02, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.653483 7 N s 106 1.137744 5 C px
132 -1.130871 6 N s 197 -0.838081 9 C px
160 -0.779314 7 N px 250 -0.579292 11 N s
68 0.559090 3 O s 134 -0.527580 6 N py
133 -0.511988 6 N px 135 0.496983 6 N pz
Vector 50 Occ=0.000000D+00 E=-1.824269D-01
MO Center= -2.6D-01, 1.4D-02, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.551016 6 N s 159 -3.079239 7 N s
107 -1.472773 5 C py 105 1.404403 5 C s
253 -1.297834 11 N pz 44 -1.056535 2 N pz
68 1.016100 3 O s 161 0.924070 7 N py
160 0.788721 7 N px 162 -0.773486 7 N pz
Vector 51 Occ=0.000000D+00 E=-1.747577D-01
MO Center= -4.0D-03, 5.2D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.105818 6 N s 159 -2.911789 7 N s
108 -1.529064 5 C pz 250 -1.444202 11 N s
41 1.329803 2 N s 68 -1.220680 3 O s
199 1.149887 9 C pz 161 0.957967 7 N py
101 -0.921884 5 C s 196 0.870818 9 C s
Vector 52 Occ=0.000000D+00 E=-1.631208D-01
MO Center= 6.9D-01, -3.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.733730 9 C s 41 -3.054081 2 N s
108 2.235873 5 C pz 198 -1.821589 9 C py
68 1.531613 3 O s 101 -1.113786 5 C s
252 1.007735 11 N py 132 -0.937442 6 N s
44 -0.923253 2 N pz 161 0.854664 7 N py
Vector 53 Occ=0.000000D+00 E=-1.552242D-01
MO Center= -8.7D-02, 3.0D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.678453 2 N s 108 -3.303481 5 C pz
196 -2.702733 9 C s 159 2.624470 7 N s
68 -2.182602 3 O s 106 1.861451 5 C px
132 -1.435797 6 N s 198 -1.224898 9 C py
135 1.147469 6 N pz 14 -1.115914 1 O s
Vector 54 Occ=0.000000D+00 E=-1.514650D-01
MO Center= 3.5D-03, -1.3D+00, 5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.473698 2 N s 252 -1.865728 11 N py
196 1.788177 9 C s 14 -1.715421 1 O s
43 -1.420698 2 N py 107 1.385253 5 C py
159 1.310433 7 N s 250 -1.218430 11 N s
44 1.168505 2 N pz 267 -1.138044 12 H s
Vector 55 Occ=0.000000D+00 E=-1.395881D-01
MO Center= -6.2D-01, -2.8D-01, 1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.660636 2 N s 68 -3.345579 3 O s
44 3.235336 2 N pz 196 -3.045134 9 C s
159 -2.810530 7 N s 132 2.619661 6 N s
199 -1.850907 9 C pz 105 1.776869 5 C s
108 -1.386228 5 C pz 250 1.385086 11 N s
Vector 56 Occ=0.000000D+00 E=-1.355614D-01
MO Center= -1.1D-01, -1.1D-01, 7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.913270 7 N s 132 6.296373 6 N s
162 -2.268400 7 N pz 161 1.826385 7 N py
135 -1.810590 6 N pz 107 1.773948 5 C py
68 -1.685491 3 O s 133 1.515046 6 N px
277 1.493286 13 H s 42 -1.467704 2 N px
Vector 57 Occ=0.000000D+00 E=-1.211554D-01
MO Center= -4.5D-01, 7.2D-01, 8.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.420568 5 C py 196 -2.429403 9 C s
41 2.189290 2 N s 176 -2.079236 8 H s
161 1.803739 7 N py 134 -1.609179 6 N py
42 1.399664 2 N px 267 1.360464 12 H s
159 1.130037 7 N s 250 1.084681 11 N s
Vector 58 Occ=0.000000D+00 E=-1.189376D-01
MO Center= 4.4D-01, -8.9D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.158511 9 C s 267 -2.769953 12 H s
250 -2.623560 11 N s 159 1.836653 7 N s
107 -1.694157 5 C py 162 1.364035 7 N pz
105 -1.149062 5 C s 84 -0.952369 4 H s
68 0.868596 3 O s 134 -0.831258 6 N py
Vector 59 Occ=0.000000D+00 E=-1.117655D-01
MO Center= 4.2D-01, 6.5D-01, -5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.357731 5 C s 196 -6.434183 9 C s
108 -3.688812 5 C pz 199 -2.800413 9 C pz
197 2.323885 9 C px 250 -1.882508 11 N s
106 1.774863 5 C px 14 1.286482 1 O s
160 -1.278690 7 N px 107 1.269857 5 C py
Vector 60 Occ=0.000000D+00 E=-1.112511D-01
MO Center= 2.3D-01, 4.3D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.283050 5 C s 132 -2.851685 6 N s
108 -2.510583 5 C pz 267 -2.315667 12 H s
250 2.011629 11 N s 14 1.961847 1 O s
43 1.711391 2 N py 106 1.637509 5 C px
135 1.627188 6 N pz 199 -1.457370 9 C pz
Vector 61 Occ=0.000000D+00 E=-1.026391D-01
MO Center= 6.4D-02, 7.8D-01, -5.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.837210 7 N s 196 -6.777182 9 C s
132 -6.591735 6 N s 108 -4.357824 5 C pz
105 4.046548 5 C s 199 -3.712127 9 C pz
41 3.336087 2 N s 162 2.472458 7 N pz
176 -2.432687 8 H s 106 2.227695 5 C px
Vector 62 Occ=0.000000D+00 E=-9.872594D-02
MO Center= -5.9D-01, 4.3D-02, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.740761 5 C s 196 -4.126537 9 C s
250 -2.776937 11 N s 159 -2.607899 7 N s
41 -2.176613 2 N s 135 -2.058104 6 N pz
134 1.952250 6 N py 199 -1.927841 9 C pz
132 1.902192 6 N s 108 -1.648145 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.042289D-02
MO Center= 3.5D-02, 5.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.444523 9 C s 105 -6.599084 5 C s
108 5.256043 5 C pz 41 -4.840721 2 N s
199 3.571902 9 C pz 107 -3.372608 5 C py
43 -2.893980 2 N py 160 -2.544837 7 N px
68 2.259259 3 O s 176 -2.237416 8 H s
Vector 64 Occ=0.000000D+00 E=-8.346003D-02
MO Center= -6.6D-01, -1.0D+00, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.348832 9 C s 132 -6.121767 6 N s
107 -5.916284 5 C py 41 -5.750321 2 N s
43 4.410815 2 N py 159 3.555595 7 N s
162 3.267595 7 N pz 250 -3.060197 11 N s
108 3.008817 5 C pz 14 2.643906 1 O s
Vector 65 Occ=0.000000D+00 E=-7.743251D-02
MO Center= -9.5D-02, -1.9D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.722509 6 N s 43 -4.017392 2 N py
159 -3.983862 7 N s 14 -2.806070 1 O s
106 -2.659253 5 C px 251 2.005529 11 N px
68 1.862624 3 O s 42 1.685796 2 N px
108 -1.637132 5 C pz 162 -1.590723 7 N pz
Vector 66 Occ=0.000000D+00 E=-6.088117D-02
MO Center= -1.6D-01, -5.8D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.951570 7 N s 132 -6.312453 6 N s
105 -6.231226 5 C s 135 4.007423 6 N pz
108 3.986569 5 C pz 107 -3.625103 5 C py
44 -3.450837 2 N pz 68 3.259383 3 O s
250 2.532368 11 N s 160 -2.363814 7 N px
Vector 67 Occ=0.000000D+00 E=-5.950154D-02
MO Center= 3.4D-01, -5.5D-01, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.991930 9 C s 250 -4.189986 11 N s
41 -3.614121 2 N s 44 3.029403 2 N pz
198 -2.999814 9 C py 253 2.886581 11 N pz
267 -2.732102 12 H s 106 -2.547346 5 C px
252 -2.235112 11 N py 199 1.857470 9 C pz
Vector 68 Occ=0.000000D+00 E=-5.518428D-02
MO Center= 7.2D-01, -4.7D-01, 9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.138445 2 N s 159 7.444200 7 N s
105 -6.882926 5 C s 250 5.870401 11 N s
44 4.878835 2 N pz 68 -4.896418 3 O s
132 -4.108660 6 N s 108 -3.248957 5 C pz
196 -3.110623 9 C s 43 2.812201 2 N py
Vector 69 Occ=0.000000D+00 E=-4.328170D-02
MO Center= 1.2D-01, 1.1D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.747346 5 C s 196 -5.384447 9 C s
41 -3.914472 2 N s 159 3.917364 7 N s
161 3.278942 7 N py 175 -2.962866 8 H s
108 -2.352253 5 C pz 253 -2.221914 11 N pz
267 -2.193335 12 H s 106 1.924822 5 C px
Vector 70 Occ=0.000000D+00 E=-3.598839D-02
MO Center= -2.7D-01, -5.3D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 14.271176 5 C s 196 -11.249723 9 C s
159 -10.993148 7 N s 132 9.470973 6 N s
44 4.663050 2 N pz 135 -3.459535 6 N pz
108 -3.274585 5 C pz 133 3.040628 6 N px
162 -3.013281 7 N pz 41 -2.985237 2 N s
Vector 71 Occ=0.000000D+00 E=-3.311634D-02
MO Center= -1.6D-01, -1.1D-01, 9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.910096 7 N s 132 -10.022210 6 N s
105 9.728837 5 C s 196 -7.681231 9 C s
135 4.581314 6 N pz 108 -4.189273 5 C pz
43 -3.864149 2 N py 250 -3.406809 11 N s
134 -3.197911 6 N py 253 -2.848744 11 N pz
Vector 72 Occ=0.000000D+00 E=-2.490683D-02
MO Center= -4.7D-02, 1.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.501945 2 N s 250 -7.754106 11 N s
108 -6.802816 5 C pz 132 -5.580919 6 N s
107 3.908144 5 C py 105 -3.656419 5 C s
42 3.185484 2 N px 14 -2.909884 1 O s
44 -2.737110 2 N pz 252 -2.361632 11 N py
Vector 73 Occ=0.000000D+00 E=-2.200106D-02
MO Center= 4.4D-01, 2.2D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.979407 2 N s 132 -9.170400 6 N s
250 5.983703 11 N s 198 5.152366 9 C py
162 4.830699 7 N pz 108 -4.547637 5 C pz
68 -3.722308 3 O s 159 3.662305 7 N s
252 -3.620215 11 N py 266 -3.159947 12 H s
Vector 74 Occ=0.000000D+00 E=-6.198718D-03
MO Center= -4.6D-01, -7.5D-02, 6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.049035 9 C s 108 8.823114 5 C pz
105 -7.891124 5 C s 250 7.346273 11 N s
106 -7.084789 5 C px 44 -5.962989 2 N pz
42 5.164005 2 N px 68 4.619026 3 O s
107 3.177356 5 C py 159 -2.859683 7 N s
Vector 75 Occ=0.000000D+00 E= 4.574068D-03
MO Center= -2.1D-01, 3.0D-01, 5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.217388 11 N s 108 10.568538 5 C pz
105 -10.169100 5 C s 41 -9.390882 2 N s
196 8.602371 9 C s 106 -7.239517 5 C px
132 -6.105156 6 N s 43 -5.588483 2 N py
68 5.142725 3 O s 161 -4.056183 7 N py
Vector 76 Occ=0.000000D+00 E= 1.513932D-02
MO Center= -9.3D-02, -5.1D-01, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.327687 7 N s 132 -21.757094 6 N s
135 8.725401 6 N pz 162 7.799242 7 N pz
107 -7.595341 5 C py 41 -7.192496 2 N s
250 -5.321739 11 N s 14 5.173234 1 O s
134 -5.043621 6 N py 276 -4.884695 13 H s
Vector 77 Occ=0.000000D+00 E= 2.043759D-02
MO Center= 1.5D-01, -6.5D-02, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.104415 2 N s 196 -12.973536 9 C s
159 -8.456481 7 N s 105 7.831190 5 C s
108 -7.643122 5 C pz 107 7.376302 5 C py
43 -6.309638 2 N py 14 -5.993907 1 O s
106 4.707524 5 C px 199 -3.547062 9 C pz
Vector 78 Occ=0.000000D+00 E= 2.929288D-02
MO Center= 2.0D-01, 8.2D-01, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 29.961367 6 N s 159 -23.204497 7 N s
196 19.518355 9 C s 105 -14.883547 5 C s
41 -13.463836 2 N s 108 12.327852 5 C pz
107 -6.847175 5 C py 135 -6.812715 6 N pz
133 4.144670 6 N px 161 4.033082 7 N py
Vector 79 Occ=0.000000D+00 E= 3.501849D-02
MO Center= 3.4D-01, 2.0D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 9.543391 5 C pz 41 -8.045453 2 N s
196 7.996603 9 C s 107 -5.982641 5 C py
105 -4.818427 5 C s 159 -4.763191 7 N s
134 4.624461 6 N py 252 4.413333 11 N py
266 4.026997 12 H s 43 3.995531 2 N py
Vector 80 Occ=0.000000D+00 E= 4.285579D-02
MO Center= 2.2D-01, 6.0D-01, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -29.241755 7 N s 132 28.718814 6 N s
41 10.389220 2 N s 135 -7.780165 6 N pz
162 -6.754031 7 N pz 250 -5.179236 11 N s
105 4.840977 5 C s 196 -4.735015 9 C s
108 -4.512684 5 C pz 44 4.057285 2 N pz
Vector 81 Occ=0.000000D+00 E= 6.619888D-02
MO Center= 1.3D-01, 8.6D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.645100 2 N s 196 -9.313299 9 C s
105 8.412850 5 C s 161 -6.434247 7 N py
250 -6.336792 11 N s 108 -6.273628 5 C pz
159 6.164986 7 N s 252 -5.361763 11 N py
223 -4.774205 10 O s 134 4.141747 6 N py
Vector 82 Occ=0.000000D+00 E= 7.214785D-02
MO Center= 1.7D-01, 8.9D-01, -7.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.669173 7 N s 132 -12.675777 6 N s
250 -7.608804 11 N s 161 -7.493849 7 N py
162 6.911051 7 N pz 68 5.978322 3 O s
44 -4.834894 2 N pz 175 4.260090 8 H s
105 -3.974905 5 C s 135 3.989373 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.183538D-02
MO Center= 5.5D-01, 5.4D-01, -8.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.577375 7 N s 14 9.044066 1 O s
132 8.353693 6 N s 250 -6.496742 11 N s
43 6.081883 2 N py 223 5.828807 10 O s
252 -5.626562 11 N py 135 -4.654985 6 N pz
68 -4.554713 3 O s 42 -3.658761 2 N px
Vector 84 Occ=0.000000D+00 E= 8.608715D-02
MO Center= 1.4D+00, 5.8D-01, -2.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.832656 7 N s 132 31.957136 6 N s
105 -26.194170 5 C s 196 25.793315 9 C s
108 12.021784 5 C pz 199 11.342695 9 C pz
135 -7.642710 6 N pz 162 -7.340642 7 N pz
107 -7.269867 5 C py 197 -6.771568 9 C px
Vector 85 Occ=0.000000D+00 E= 9.109775D-02
MO Center= 7.7D-01, -4.1D-02, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.648899 5 C s 196 -19.297599 9 C s
132 -11.743778 6 N s 14 10.345194 1 O s
43 10.323265 2 N py 108 -8.278903 5 C pz
68 -7.243511 3 O s 199 -6.812810 9 C pz
159 6.409980 7 N s 106 5.692601 5 C px
Vector 86 Occ=0.000000D+00 E= 9.641475D-02
MO Center= -2.5D-01, -5.4D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.468593 2 N s 68 -14.680611 3 O s
132 -10.111940 6 N s 14 -9.871202 1 O s
159 9.547823 7 N s 252 -7.419472 11 N py
161 -6.896674 7 N py 84 5.702791 4 H s
44 5.243053 2 N pz 70 4.946551 3 O py
Vector 87 Occ=0.000000D+00 E= 1.093885D-01
MO Center= 6.9D-02, 1.8D-01, -1.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.700417 3 O s 41 -6.390334 2 N s
252 -4.082502 11 N py 132 4.025744 6 N s
250 -3.448179 11 N s 44 -3.158869 2 N pz
105 3.119940 5 C s 266 -3.101713 12 H s
161 -2.755354 7 N py 135 -2.580240 6 N pz
Vector 88 Occ=0.000000D+00 E= 1.423701D-01
MO Center= -2.8D-01, 8.1D-02, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 53.062002 7 N s 132 -45.222333 6 N s
135 20.722573 6 N pz 134 -14.589266 6 N py
196 -14.604651 9 C s 14 -13.706190 1 O s
162 13.511644 7 N pz 105 10.974893 5 C s
160 -10.014651 7 N px 43 -9.941099 2 N py
Vector 89 Occ=0.000000D+00 E= 1.573801D-01
MO Center= 9.7D-02, 2.4D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.260097 7 N s 132 -20.250545 6 N s
68 -10.545923 3 O s 41 7.457837 2 N s
135 5.495963 6 N pz 196 -5.150810 9 C s
14 4.707319 1 O s 175 -4.700426 8 H s
253 -4.478421 11 N pz 162 4.262313 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.650926D-01
MO Center= -2.5D-01, 8.1D-02, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.091911 7 N s 132 -16.785421 6 N s
68 -10.835757 3 O s 135 9.135564 6 N pz
41 8.407970 2 N s 14 5.315929 1 O s
162 5.230104 7 N pz 134 -4.829896 6 N py
196 4.830755 9 C s 71 4.105155 3 O pz
Vector 91 Occ=0.000000D+00 E= 2.017962D-01
MO Center= -6.7D-01, -1.4D+00, 1.4D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.175164 7 N s 132 -9.514073 6 N s
196 -5.342622 9 C s 135 5.261813 6 N pz
84 -4.709935 4 H s 250 -4.126723 11 N s
108 -4.029600 5 C pz 105 3.868881 5 C s
101 3.401782 5 C s 252 3.013580 11 N py
Vector 92 Occ=0.000000D+00 E= 2.087455D-01
MO Center= -7.1D-01, -1.1D+00, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 35.569298 7 N s 132 -27.540900 6 N s
135 12.829403 6 N pz 84 -8.187225 4 H s
162 8.153439 7 N pz 134 -7.451869 6 N py
133 -5.537513 6 N px 160 -5.131282 7 N px
71 4.968066 3 O pz 196 -4.317216 9 C s
Vector 93 Occ=0.000000D+00 E= 2.504473D-01
MO Center= -3.5D-02, -7.6D-01, 3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.725067 7 N s 132 -10.102295 6 N s
105 9.533353 5 C s 196 -9.231728 9 C s
250 -8.041948 11 N s 41 7.755833 2 N s
14 -7.222121 1 O s 108 -7.122960 5 C pz
43 -6.373156 2 N py 135 6.357223 6 N pz
Vector 94 Occ=0.000000D+00 E= 2.592612D-01
MO Center= -8.4D-02, -2.3D-01, 2.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.747095 2 N s 159 -10.698789 7 N s
132 4.819604 6 N s 14 -4.653115 1 O s
107 4.248526 5 C py 103 3.321739 5 C py
43 -3.151127 2 N py 250 -3.125391 11 N s
196 2.448315 9 C s 108 -2.390812 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.625788D-01
MO Center= -1.4D-01, -7.0D-02, 2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.994172 3 O s 41 -8.485412 2 N s
159 8.338043 7 N s 250 -8.208713 11 N s
132 -7.865184 6 N s 44 -7.348536 2 N pz
43 -6.279490 2 N py 14 -5.523671 1 O s
135 4.907082 6 N pz 134 -4.390774 6 N py
Vector 96 Occ=0.000000D+00 E= 2.681405D-01
MO Center= 3.3D-01, 8.3D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.592689 6 N s 159 -8.306601 7 N s
161 4.135882 7 N py 175 -4.042136 8 H s
135 -3.854060 6 N pz 162 -2.970454 7 N pz
252 2.269913 11 N py 68 1.639920 3 O s
276 -1.643156 13 H s 266 1.523513 12 H s
Vector 97 Occ=0.000000D+00 E= 2.818156D-01
MO Center= 1.3D-01, 5.0D-01, -4.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.969959 9 C s 175 5.917227 8 H s
161 -5.253328 7 N py 68 -4.978748 3 O s
132 -4.681976 6 N s 159 -4.681987 7 N s
108 -4.266668 5 C pz 41 4.228586 2 N s
43 4.174790 2 N py 276 4.088217 13 H s
Vector 98 Occ=0.000000D+00 E= 2.880393D-01
MO Center= 4.4D-01, -9.4D-02, -6.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -9.756947 11 N s 132 -9.585129 6 N s
105 9.330561 5 C s 159 9.376452 7 N s
266 5.929352 12 H s 175 -5.481363 8 H s
161 5.410285 7 N py 43 5.269526 2 N py
108 -4.509211 5 C pz 14 4.418891 1 O s
Vector 99 Occ=0.000000D+00 E= 2.921796D-01
MO Center= 3.4D-01, -9.9D-02, -6.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.918343 7 N s 132 11.187374 6 N s
196 5.451664 9 C s 105 -4.878199 5 C s
68 4.230490 3 O s 44 -3.927103 2 N pz
108 3.684495 5 C pz 43 -3.585989 2 N py
135 -3.393709 6 N pz 266 -2.784906 12 H s
Vector 100 Occ=0.000000D+00 E= 3.275696D-01
MO Center= 4.7D-01, 1.9D-01, -6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.513362 2 N s 108 -8.259057 5 C pz
196 -7.749608 9 C s 68 -6.963112 3 O s
159 -6.745260 7 N s 105 5.967922 5 C s
266 -4.743069 12 H s 198 4.385990 9 C py
251 3.938831 11 N px 252 -3.930214 11 N py
Vector 101 Occ=0.000000D+00 E= 3.321579D-01
MO Center= -3.2D-01, -6.8D-01, 5.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.016701 2 N s 159 -7.716997 7 N s
132 6.668567 6 N s 101 -6.406100 5 C s
68 -5.159510 3 O s 196 -4.910966 9 C s
108 -4.867247 5 C pz 37 2.914182 2 N s
44 2.847928 2 N pz 106 2.836998 5 C px
Vector 102 Occ=0.000000D+00 E= 3.370380D-01
MO Center= -8.1D-02, 7.9D-01, -4.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.178191 5 C s 196 3.855239 9 C s
159 3.526297 7 N s 105 -3.474769 5 C s
41 -2.943533 2 N s 103 -2.541802 5 C py
108 2.515066 5 C pz 14 -2.209694 1 O s
40 1.987516 2 N pz 162 1.903562 7 N pz
Vector 103 Occ=0.000000D+00 E= 3.412639D-01
MO Center= -1.6D-01, 5.3D-01, -1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.640479 2 N s 159 5.452889 7 N s
132 -4.796179 6 N s 68 -4.312758 3 O s
104 -3.895556 5 C pz 43 3.757838 2 N py
101 3.512669 5 C s 102 3.461156 5 C px
105 -3.369550 5 C s 249 -3.191349 11 N pz
Vector 104 Occ=0.000000D+00 E= 3.611339D-01
MO Center= 1.2D-01, 3.0D-01, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.094752 2 N s 108 -6.786350 5 C pz
250 -6.772881 11 N s 159 6.313076 7 N s
196 -5.866724 9 C s 194 -4.022355 9 C py
101 -3.909363 5 C s 68 -3.686487 3 O s
192 3.683852 9 C s 252 -3.355698 11 N py
Vector 105 Occ=0.000000D+00 E= 3.813363D-01
MO Center= -3.0D-01, -3.8D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.138581 7 N s 132 -9.165042 6 N s
250 -7.140144 11 N s 105 5.680848 5 C s
135 5.205758 6 N pz 196 -4.686819 9 C s
106 4.458291 5 C px 108 -4.402572 5 C pz
162 3.103075 7 N pz 41 2.853798 2 N s
Vector 106 Occ=0.000000D+00 E= 3.843099D-01
MO Center= -1.8D-01, 5.9D-01, -3.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.320800 11 N s 159 7.982799 7 N s
41 -4.660920 2 N s 104 4.673959 5 C pz
101 -4.415473 5 C s 246 4.172804 11 N s
105 -3.632466 5 C s 134 -3.567550 6 N py
135 3.543540 6 N pz 252 3.557156 11 N py
Vector 107 Occ=0.000000D+00 E= 4.037551D-01
MO Center= -4.5D-01, -1.8D-01, 8.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.470353 6 N s 43 6.155981 2 N py
159 -6.067464 7 N s 41 -5.517192 2 N s
101 -5.010812 5 C s 196 4.776416 9 C s
14 4.234550 1 O s 105 -4.134554 5 C s
107 -4.136097 5 C py 128 3.630981 6 N s
Vector 108 Occ=0.000000D+00 E= 4.172741D-01
MO Center= 4.2D-01, 3.8D-02, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.657726 2 N s 68 -3.416560 3 O s
43 2.021863 2 N py 105 -1.888908 5 C s
134 1.673019 6 N py 159 -1.614108 7 N s
161 -1.588393 7 N py 196 1.482456 9 C s
251 -1.272820 11 N px 199 1.235014 9 C pz
Vector 109 Occ=0.000000D+00 E= 4.314489D-01
MO Center= -1.9D-01, 2.8D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.820311 5 C s 159 13.538381 7 N s
41 -13.036546 2 N s 132 -11.308365 6 N s
196 -11.004590 9 C s 101 6.445587 5 C s
135 6.330243 6 N pz 108 -5.450480 5 C pz
14 4.927008 1 O s 175 -4.364940 8 H s
Vector 110 Occ=0.000000D+00 E= 4.341383D-01
MO Center= -2.4D-01, 4.8D-01, 3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.054018 6 N s 41 -10.834739 2 N s
250 9.427437 11 N s 159 -8.306646 7 N s
252 7.466002 11 N py 161 6.431451 7 N py
101 -5.542251 5 C s 108 5.308136 5 C pz
104 4.765502 5 C pz 155 -4.449491 7 N s
Vector 111 Occ=0.000000D+00 E= 4.438631D-01
MO Center= -2.1D-01, 1.7D-01, 1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.547178 5 C s 196 -12.168605 9 C s
108 -6.828200 5 C pz 223 5.833647 10 O s
106 5.158869 5 C px 44 5.081958 2 N pz
42 -4.344579 2 N px 250 -4.242495 11 N s
195 4.035879 9 C pz 103 -3.958614 5 C py
Vector 112 Occ=0.000000D+00 E= 4.549205D-01
MO Center= -1.7D-01, 3.4D-01, 2.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.696545 6 N s 14 -5.372843 1 O s
196 -5.315069 9 C s 192 -5.240281 9 C s
103 -4.930405 5 C py 104 4.611048 5 C pz
223 4.422920 10 O s 101 -4.385728 5 C s
159 -4.196059 7 N s 44 3.309598 2 N pz
Vector 113 Occ=0.000000D+00 E= 4.702847D-01
MO Center= 4.8D-02, -2.8D-01, 3.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.818016 6 N s 159 -11.315303 7 N s
41 -8.683662 2 N s 108 6.891640 5 C pz
105 -6.560333 5 C s 192 -6.484198 9 C s
196 6.188042 9 C s 101 -5.893509 5 C s
135 -4.655355 6 N pz 250 4.435793 11 N s
Vector 114 Occ=0.000000D+00 E= 4.769758D-01
MO Center= 3.1D-01, 1.5D-02, -6.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.486456 6 N s 159 -12.505710 7 N s
196 9.957434 9 C s 192 8.939216 9 C s
101 7.492819 5 C s 223 -6.958251 10 O s
135 -5.976428 6 N pz 41 -5.874151 2 N s
252 -5.060726 11 N py 108 4.744002 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.151226D-01
MO Center= -2.9D-01, -1.1D-01, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.760103 2 N s 14 -5.016271 1 O s
192 4.389960 9 C s 196 -4.071884 9 C s
108 -3.643301 5 C pz 105 3.242325 5 C s
134 3.118893 6 N py 101 2.973923 5 C s
223 -2.946772 10 O s 162 -2.577225 7 N pz
Vector 116 Occ=0.000000D+00 E= 5.233492D-01
MO Center= -1.8D-01, -4.1D-02, 2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.171774 11 N s 223 -3.058692 10 O s
44 -2.861275 2 N pz 68 2.780573 3 O s
101 -2.707575 5 C s 195 -2.472833 9 C pz
155 2.177115 7 N s 108 2.149444 5 C pz
135 -2.120940 6 N pz 128 -1.938905 6 N s
Vector 117 Occ=0.000000D+00 E= 5.326191D-01
MO Center= 1.4D-01, 6.9D-01, -6.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.270749 6 N s 159 -17.862579 7 N s
105 -8.562907 5 C s 196 8.358460 9 C s
223 -6.160858 10 O s 192 5.177811 9 C s
194 4.569349 9 C py 162 -4.215589 7 N pz
135 -3.726035 6 N pz 195 -3.608070 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.436033D-01
MO Center= 2.1D-01, 2.9D-01, -6.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.094984 2 N s 159 -8.244545 7 N s
250 -7.967846 11 N s 192 7.357838 9 C s
196 4.985731 9 C s 157 4.917622 7 N py
132 4.587075 6 N s 161 4.594355 7 N py
195 4.505515 9 C pz 14 -4.284352 1 O s
Vector 119 Occ=0.000000D+00 E= 5.534739D-01
MO Center= 3.8D-01, 3.5D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.992023 6 N s 159 -6.186075 7 N s
135 -2.700295 6 N pz 41 -2.361327 2 N s
162 -2.044290 7 N pz 134 2.016251 6 N py
223 -1.736536 10 O s 160 1.541107 7 N px
195 -1.448917 9 C pz 133 1.418574 6 N px
Vector 120 Occ=0.000000D+00 E= 5.770838D-01
MO Center= 6.4D-02, -1.6D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.245810 7 N s 132 14.478814 6 N s
155 5.406834 7 N s 101 -5.100333 5 C s
162 -4.449296 7 N pz 37 4.167886 2 N s
135 -3.920955 6 N pz 250 -3.526035 11 N s
246 3.338255 11 N s 223 -3.207212 10 O s
Vector 121 Occ=0.000000D+00 E= 5.904956D-01
MO Center= 5.7D-02, -1.3D+00, 9.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.427864 5 C s 132 -3.171063 6 N s
192 3.079505 9 C s 159 2.776862 7 N s
12 2.332430 1 O py 275 2.293079 13 H s
101 2.064847 5 C s 10 -1.847945 1 O s
11 1.821023 1 O px 43 1.753271 2 N py
Vector 122 Occ=0.000000D+00 E= 6.172833D-01
MO Center= 4.5D-02, -2.1D-01, -2.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.763103 6 N s 105 -8.552565 5 C s
196 7.295936 9 C s 246 -5.468076 11 N s
159 -5.195974 7 N s 192 4.372690 9 C s
104 -4.300663 5 C pz 41 4.140835 2 N s
101 -3.610420 5 C s 250 -3.463082 11 N s
Vector 123 Occ=0.000000D+00 E= 6.352519D-01
MO Center= -5.1D-01, -1.3D-01, 9.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.207924 6 N s 159 -8.202155 7 N s
68 -5.676858 3 O s 103 -5.327949 5 C py
43 4.538281 2 N py 40 4.110825 2 N pz
250 -3.901993 11 N s 161 -3.852121 7 N py
107 -3.524443 5 C py 14 3.387849 1 O s
Vector 124 Occ=0.000000D+00 E= 6.560960D-01
MO Center= 3.2D-01, 4.3D-01, -6.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.776569 2 N s 250 -5.603334 11 N s
252 -4.712208 11 N py 155 -4.626052 7 N s
266 -4.165418 12 H s 161 -3.740375 7 N py
248 -3.674626 11 N py 68 -3.382801 3 O s
246 2.708861 11 N s 37 2.519484 2 N s
Vector 125 Occ=0.000000D+00 E= 6.762124D-01
MO Center= 3.1D-01, 1.9D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.612758 6 N s 41 -7.209094 2 N s
159 -7.224916 7 N s 196 4.535703 9 C s
192 4.173151 9 C s 68 3.292772 3 O s
108 3.166818 5 C pz 105 -2.674666 5 C s
103 -2.334907 5 C py 157 2.319122 7 N py
Vector 126 Occ=0.000000D+00 E= 6.930104D-01
MO Center= -4.0D-02, -5.9D-02, -9.9D-03, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.567365 6 N s 159 -7.700014 7 N s
192 5.807861 9 C s 196 5.713397 9 C s
155 -4.390758 7 N s 250 -4.031236 11 N s
41 -3.715234 2 N s 105 -3.644171 5 C s
128 3.477413 6 N s 101 -3.445011 5 C s
Vector 127 Occ=0.000000D+00 E= 7.032828D-01
MO Center= 1.2D-01, 1.1D-01, -3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.733454 11 N s 196 -8.241758 9 C s
101 -7.502004 5 C s 41 5.318152 2 N s
159 -5.292777 7 N s 105 4.773632 5 C s
132 4.360793 6 N s 161 -4.376070 7 N py
195 -4.116448 9 C pz 175 3.856601 8 H s
Vector 128 Occ=0.000000D+00 E= 7.065001D-01
MO Center= -4.8D-01, -2.3D-01, 1.3D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.178595 7 N s 132 9.702153 6 N s
103 -3.236634 5 C py 68 -2.992172 3 O s
161 2.985070 7 N py 14 2.762874 1 O s
39 2.695893 2 N py 135 -2.549980 6 N pz
246 -2.308505 11 N s 42 -2.271619 2 N px
Vector 129 Occ=0.000000D+00 E= 7.349116D-01
MO Center= -6.3D-01, -1.6D-01, 1.6D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583495 7 N s 132 -9.963264 6 N s
14 -4.402785 1 O s 196 -3.476915 9 C s
135 3.446372 6 N pz 192 3.300820 9 C s
155 -2.941939 7 N s 39 -2.816281 2 N py
162 2.672224 7 N pz 105 2.632709 5 C s
Vector 130 Occ=0.000000D+00 E= 7.505207D-01
MO Center= 1.6D-01, -8.6D-02, -4.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.771873 7 N s 132 -9.780533 6 N s
161 -5.647274 7 N py 250 -4.416476 11 N s
101 4.285071 5 C s 155 -3.571476 7 N s
162 3.379183 7 N pz 107 -2.967363 5 C py
105 2.784961 5 C s 252 -2.660809 11 N py
Vector 131 Occ=0.000000D+00 E= 7.589928D-01
MO Center= 2.9D-02, 1.8D-01, 1.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.114018 6 N s 159 -8.908265 7 N s
135 -3.133935 6 N pz 68 2.655469 3 O s
250 -2.213733 11 N s 196 2.144062 9 C s
162 -1.994051 7 N pz 41 -1.932239 2 N s
64 1.741336 3 O s 105 -1.740140 5 C s
Vector 132 Occ=0.000000D+00 E= 7.717943D-01
MO Center= -2.6D-01, 4.9D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.849381 7 N s 132 -12.891781 6 N s
135 5.478509 6 N pz 162 4.045061 7 N pz
134 -3.324214 6 N py 64 -2.753467 3 O s
101 2.728999 5 C s 37 2.607768 2 N s
160 -2.561980 7 N px 133 -2.188129 6 N px
Vector 133 Occ=0.000000D+00 E= 7.959818D-01
MO Center= 7.8D-02, -2.4D-01, 4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.218989 7 N s 41 -3.648878 2 N s
135 3.107454 6 N pz 39 3.027686 2 N py
107 -2.621929 5 C py 70 -2.427024 3 O py
223 -2.419592 10 O s 132 -2.398418 6 N s
192 2.248830 9 C s 103 -2.182043 5 C py
Vector 134 Occ=0.000000D+00 E= 7.986224D-01
MO Center= 4.8D-01, -1.9D-01, -9.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.759501 9 C s 132 3.563148 6 N s
192 3.349124 9 C s 246 -2.706936 11 N s
105 -2.626961 5 C s 14 -2.282726 1 O s
134 -2.241606 6 N py 103 -2.094392 5 C py
161 2.047043 7 N py 101 2.020717 5 C s
Vector 135 Occ=0.000000D+00 E= 8.191725D-01
MO Center= 1.1D+00, 3.1D-01, -1.5D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.854888 9 C s 159 -7.376430 7 N s
132 6.714117 6 N s 223 -5.336743 10 O s
41 5.203555 2 N s 105 4.949495 5 C s
219 -4.403307 10 O s 246 -3.683014 11 N s
135 -3.355665 6 N pz 196 -3.259296 9 C s
Vector 136 Occ=0.000000D+00 E= 8.251690D-01
MO Center= 4.9D-01, 4.4D-02, -8.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.079743 6 N s 159 -10.119690 7 N s
105 -5.937620 5 C s 196 5.532583 9 C s
101 4.108802 5 C s 14 -3.658670 1 O s
192 -3.659515 9 C s 199 3.062726 9 C pz
135 -3.022747 6 N pz 43 -2.593783 2 N py
Vector 137 Occ=0.000000D+00 E= 8.450752D-01
MO Center= 3.1D-01, -8.0D-02, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.390687 6 N s 159 -7.243968 7 N s
41 -5.417583 2 N s 101 5.163661 5 C s
37 -4.827297 2 N s 196 4.653019 9 C s
250 -3.782411 11 N s 107 -3.298434 5 C py
105 -3.102875 5 C s 192 -2.755705 9 C s
Vector 138 Occ=0.000000D+00 E= 8.527343D-01
MO Center= 2.7D-02, 2.2D-01, -3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.957800 5 C s 159 -4.865506 7 N s
37 -4.437676 2 N s 132 4.013617 6 N s
105 3.793653 5 C s 246 -3.122699 11 N s
196 -2.894182 9 C s 250 -2.411780 11 N s
135 -1.827469 6 N pz 108 -1.710764 5 C pz
Vector 139 Occ=0.000000D+00 E= 8.575114D-01
MO Center= 7.5D-01, 2.4D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.946500 7 N s 101 -5.923624 5 C s
132 -5.694579 6 N s 246 4.089330 11 N s
105 -3.018779 5 C s 44 -2.727786 2 N pz
68 2.710739 3 O s 135 2.684671 6 N pz
37 2.638982 2 N s 14 2.441126 1 O s
Vector 140 Occ=0.000000D+00 E= 8.985543D-01
MO Center= -3.8D-01, 5.5D-03, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.014715 3 O s 132 -5.454585 6 N s
105 5.319405 5 C s 159 5.236981 7 N s
41 -5.055031 2 N s 37 -4.771208 2 N s
196 -4.491997 9 C s 155 -3.251174 7 N s
192 2.790197 9 C s 67 -2.764099 3 O pz
Vector 141 Occ=0.000000D+00 E= 9.054474D-01
MO Center= 8.3D-02, 8.2D-01, -4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.168705 6 N s 159 -10.651781 7 N s
128 -7.953362 6 N s 155 7.322526 7 N s
196 7.142187 9 C s 105 -6.561318 5 C s
103 6.250563 5 C py 192 -5.263227 9 C s
41 -4.966746 2 N s 195 -4.729187 9 C pz
Vector 142 Occ=0.000000D+00 E= 9.483911D-01
MO Center= 1.3D-01, -2.7D-01, 6.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.909234 7 N s 104 5.872592 5 C pz
246 5.629240 11 N s 37 -4.171226 2 N s
250 3.611161 11 N s 102 -3.577603 5 C px
132 -3.461351 6 N s 192 -2.611227 9 C s
128 2.480253 6 N s 276 -2.417580 13 H s
Vector 143 Occ=0.000000D+00 E= 9.656924D-01
MO Center= 2.1D-02, -4.5D-01, 5.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.354880 5 C s 192 -6.668741 9 C s
41 -4.121148 2 N s 159 3.934377 7 N s
132 -3.787663 6 N s 249 -3.793693 11 N pz
37 -2.949835 2 N s 14 2.643856 1 O s
105 2.586579 5 C s 103 -2.560556 5 C py
Vector 144 Occ=0.000000D+00 E= 9.926737D-01
MO Center= 3.6D-01, -4.5D-01, -4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.624672 5 C s 192 -6.834716 9 C s
249 -6.863024 11 N pz 194 6.252267 9 C py
128 -3.804869 6 N s 132 -3.518066 6 N s
247 3.489292 11 N px 104 -3.047363 5 C pz
159 3.008368 7 N s 195 -2.868483 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.027024D+00
MO Center= -2.2D-01, -2.9D-01, 7.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.305692 2 N s 192 4.077342 9 C s
84 -3.995501 4 H s 159 3.089255 7 N s
135 2.879469 6 N pz 71 2.614514 3 O pz
134 -2.234468 6 N py 68 -2.213883 3 O s
132 -2.051055 6 N s 108 -2.005047 5 C pz
Vector 146 Occ=0.000000D+00 E= 1.030249D+00
MO Center= 1.0D-01, 6.5D-01, -5.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.361795 7 N py 246 4.112839 11 N s
175 -3.767745 8 H s 128 -3.640861 6 N s
155 3.512020 7 N s 252 3.327284 11 N py
250 3.115023 11 N s 104 2.960502 5 C pz
132 2.779056 6 N s 249 2.542587 11 N pz
Vector 147 Occ=0.000000D+00 E= 1.042333D+00
MO Center= -1.7D-01, -4.5D-01, 8.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.203654 2 N s 128 -4.792657 6 N s
159 -4.592818 7 N s 132 3.977064 6 N s
192 3.937078 9 C s 37 3.746351 2 N s
158 3.549140 7 N pz 104 -3.521923 5 C pz
276 -3.145644 13 H s 196 2.573861 9 C s
Vector 148 Occ=0.000000D+00 E= 1.055397D+00
MO Center= 2.3D-01, 2.8D-01, -5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.088207 7 N s 128 6.693813 6 N s
158 -5.521776 7 N pz 246 -5.434135 11 N s
132 -5.035550 6 N s 266 4.585488 12 H s
194 -4.554914 9 C py 250 -4.264949 11 N s
192 -3.588451 9 C s 156 3.543115 7 N px
Vector 149 Occ=0.000000D+00 E= 1.081432D+00
MO Center= -1.4D-01, -1.2D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.650752 7 N s 132 -6.689093 6 N s
192 -5.611932 9 C s 68 4.207107 3 O s
128 3.964006 6 N s 155 -3.568912 7 N s
162 3.360456 7 N pz 84 -3.196095 4 H s
101 3.190388 5 C s 246 2.861884 11 N s
Vector 150 Occ=0.000000D+00 E= 1.083267D+00
MO Center= -3.0D-02, 8.5D-03, 3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.828509 7 N s 101 8.949528 5 C s
132 -8.028183 6 N s 105 6.597389 5 C s
250 -5.519522 11 N s 196 -5.281507 9 C s
246 -4.844535 11 N s 37 -4.647421 2 N s
84 -4.537646 4 H s 135 4.442547 6 N pz
Vector 151 Occ=0.000000D+00 E= 1.138951D+00
MO Center= -8.2D-02, 2.1D-01, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.565096 6 N s 14 2.165015 1 O s
159 -2.089377 7 N s 155 1.820628 7 N s
68 1.793695 3 O s 103 1.796120 5 C py
248 -1.669124 11 N py 40 -1.616885 2 N pz
192 1.503484 9 C s 39 -1.421599 2 N py
Vector 152 Occ=0.000000D+00 E= 1.164497D+00
MO Center= 3.0D-01, 7.5D-01, -8.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.191695 1 O s 132 5.134702 6 N s
175 -4.182656 8 H s 159 -3.721909 7 N s
155 3.157588 7 N s 41 -3.100818 2 N s
43 3.079237 2 N py 219 -3.055447 10 O s
161 2.909238 7 N py 249 -2.738206 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.205099D+00
MO Center= 1.1D-01, -1.5D-02, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 4.558637 9 C py 248 4.416924 11 N py
101 3.808408 5 C s 192 -2.860267 9 C s
249 -2.792565 11 N pz 250 2.803722 11 N s
252 2.713255 11 N py 37 -2.685947 2 N s
246 2.554963 11 N s 43 -2.535195 2 N py
Vector 154 Occ=0.000000D+00 E= 1.239488D+00
MO Center= -1.4D-01, -1.6D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.095497 2 N s 68 -7.913512 3 O s
14 -5.814637 1 O s 196 -4.749087 9 C s
108 -4.723158 5 C pz 132 -4.211560 6 N s
159 4.015223 7 N s 44 3.661244 2 N pz
10 2.568554 1 O s 104 -2.556155 5 C pz
Vector 155 Occ=0.000000D+00 E= 1.242670D+00
MO Center= 1.9D-01, -4.0D-01, -8.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.471833 2 N s 159 7.928142 7 N s
14 -6.991632 1 O s 132 -6.971607 6 N s
196 -3.122898 9 C s 68 -3.020589 3 O s
108 -3.033724 5 C pz 246 -2.980560 11 N s
101 2.900688 5 C s 10 2.868660 1 O s
Vector 156 Occ=0.000000D+00 E= 1.266141D+00
MO Center= -1.2D-01, -6.9D-01, 4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.079501 9 C s 248 -2.597796 11 N py
219 -2.448172 10 O s 132 2.299219 6 N s
40 2.119666 2 N pz 39 -1.967818 2 N py
196 1.780063 9 C s 249 1.697849 11 N pz
161 1.599148 7 N py 175 -1.588632 8 H s
Vector 157 Occ=0.000000D+00 E= 1.286706D+00
MO Center= -4.4D-01, -4.3D-02, 8.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.520009 3 O s 14 9.031395 1 O s
43 5.636629 2 N py 192 -4.246360 9 C s
64 4.205680 3 O s 155 3.663196 7 N s
157 -3.027859 7 N py 44 2.982955 2 N pz
42 -2.887831 2 N px 10 -2.431787 1 O s
Vector 158 Occ=0.000000D+00 E= 1.297937D+00
MO Center= 3.1D-02, 2.8D-01, -9.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.882849 2 N s 192 5.629666 9 C s
68 -4.919971 3 O s 132 -4.033834 6 N s
103 3.083497 5 C py 64 2.936442 3 O s
159 2.931095 7 N s 157 2.890431 7 N py
101 2.744861 5 C s 155 -2.669535 7 N s
Vector 159 Occ=0.000000D+00 E= 1.317685D+00
MO Center= -2.6D-01, 2.6D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.774708 7 N s 132 -8.559108 6 N s
196 -6.995696 9 C s 41 5.685480 2 N s
105 5.642275 5 C s 68 -5.072740 3 O s
108 -5.063871 5 C pz 135 4.896197 6 N pz
64 4.760766 3 O s 175 -3.951683 8 H s
Vector 160 Occ=0.000000D+00 E= 1.323303D+00
MO Center= -1.6D-01, -4.0D-01, 6.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.780897 2 N s 14 -7.268017 1 O s
105 -4.973807 5 C s 37 4.451591 2 N s
104 -4.144338 5 C pz 159 -4.041917 7 N s
196 3.738732 9 C s 132 3.596240 6 N s
101 -3.561162 5 C s 246 -3.326370 11 N s
Vector 161 Occ=0.000000D+00 E= 1.338178D+00
MO Center= 6.8D-02, 1.8D-01, -2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.502476 9 C s 219 -3.553324 10 O s
37 3.416367 2 N s 68 3.389544 3 O s
132 3.062727 6 N s 14 -3.024674 1 O s
64 -2.352833 3 O s 159 -2.334376 7 N s
43 -2.012903 2 N py 104 -1.889722 5 C pz
Vector 162 Occ=0.000000D+00 E= 1.354957D+00
MO Center= 1.4D-01, 2.1D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.381148 5 C s 37 6.275260 2 N s
219 -6.240677 10 O s 192 5.080638 9 C s
195 -4.935949 9 C pz 103 3.863835 5 C py
104 -3.390379 5 C pz 40 -3.272626 2 N pz
128 -3.173552 6 N s 223 -3.092850 10 O s
Vector 163 Occ=0.000000D+00 E= 1.383588D+00
MO Center= -3.3D-01, -1.0D+00, 1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.799965 5 C s 37 -6.989299 2 N s
105 5.786469 5 C s 41 -5.222001 2 N s
246 -4.526414 11 N s 40 4.355943 2 N pz
159 3.744357 7 N s 103 -3.203371 5 C py
132 -3.089173 6 N s 250 -3.012805 11 N s
Vector 164 Occ=0.000000D+00 E= 1.402670D+00
MO Center= 5.0D-01, 4.4D-02, -7.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.679007 5 C s 104 -4.752681 5 C pz
249 -4.064047 11 N pz 246 -3.868132 11 N s
128 -3.741275 6 N s 250 -3.748091 11 N s
247 3.618772 11 N px 248 -3.543212 11 N py
266 -3.292435 12 H s 252 -3.136487 11 N py
Vector 165 Occ=0.000000D+00 E= 1.412463D+00
MO Center= -7.9D-03, -1.1D-01, 2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.213527 9 C s 101 6.642246 5 C s
128 -6.351880 6 N s 219 -5.657753 10 O s
37 -4.878408 2 N s 14 -4.722868 1 O s
157 -3.704260 7 N py 195 -3.669387 9 C pz
39 -3.566434 2 N py 104 3.497550 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.437123D+00
MO Center= -3.5D-01, -1.7D-01, 7.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.866318 2 N s 101 -7.557379 5 C s
132 7.172627 6 N s 159 -6.520817 7 N s
104 -4.970363 5 C pz 102 3.568924 5 C px
246 -3.541259 11 N s 128 3.314905 6 N s
192 3.290988 9 C s 39 2.659150 2 N py
Vector 167 Occ=0.000000D+00 E= 1.510074D+00
MO Center= 5.3D-01, 4.4D-01, -1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.522306 2 N s 195 2.944323 9 C pz
68 -2.828552 3 O s 196 -2.791933 9 C s
105 2.427199 5 C s 128 -2.434453 6 N s
248 -2.424154 11 N py 108 -2.213942 5 C pz
219 2.130897 10 O s 250 -2.077795 11 N s
Vector 168 Occ=0.000000D+00 E= 1.528191D+00
MO Center= 4.1D-02, 2.5D-01, -6.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.209456 6 N s 155 -6.891030 7 N s
41 -5.578024 2 N s 159 5.152195 7 N s
37 -5.009817 2 N s 103 -4.309914 5 C py
265 4.138464 12 H s 246 -3.811873 11 N s
248 3.802144 11 N py 131 -3.765396 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.588530D+00
MO Center= -6.7D-02, 3.7D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.422904 5 C s 128 -8.058476 6 N s
41 -4.224061 2 N s 103 3.554688 5 C py
246 -3.559213 11 N s 132 -3.386528 6 N s
195 -3.307126 9 C pz 130 2.832312 6 N py
155 2.826941 7 N s 219 -2.587681 10 O s
Vector 170 Occ=0.000000D+00 E= 1.612488D+00
MO Center= 3.0D-01, 2.8D-01, -5.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -10.873078 11 N s 192 10.477201 9 C s
101 8.962044 5 C s 132 7.343833 6 N s
159 -6.779957 7 N s 155 -4.251221 7 N s
37 -4.063414 2 N s 103 -3.279257 5 C py
195 3.014264 9 C pz 41 -2.876344 2 N s
Vector 171 Occ=0.000000D+00 E= 1.630411D+00
MO Center= -3.8D-02, 3.1D-01, -8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.103537 7 N s 155 14.626485 7 N s
132 12.131529 6 N s 128 -10.468341 6 N s
192 -6.900754 9 C s 246 6.102210 11 N s
195 -5.715944 9 C pz 131 5.044272 6 N pz
135 -4.955958 6 N pz 158 4.854818 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.647591D+00
MO Center= 1.9D-01, 2.3D-01, -4.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.251632 11 N s 159 9.605692 7 N s
132 -8.823648 6 N s 155 -7.632999 7 N s
192 -4.971063 9 C s 128 4.812657 6 N s
101 -4.221572 5 C s 162 3.471429 7 N pz
161 -2.989672 7 N py 265 -2.996939 12 H s
Vector 173 Occ=0.000000D+00 E= 1.661856D+00
MO Center= -3.2D-01, -4.7D-01, 7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.787383 6 N s 155 -5.757082 7 N s
132 4.115528 6 N s 103 -3.958961 5 C py
101 -3.790400 5 C s 195 3.300444 9 C pz
192 3.283222 9 C s 250 -2.787097 11 N s
130 -2.464770 6 N py 246 -2.462793 11 N s
Vector 174 Occ=0.000000D+00 E= 1.741967D+00
MO Center= 1.1D-01, 8.0D-01, -6.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.942040 11 N s 174 4.573902 8 H s
155 -4.508753 7 N s 192 -4.348982 9 C s
161 -3.807284 7 N py 196 -3.613976 9 C s
195 -3.528324 9 C pz 157 -3.385190 7 N py
101 -3.059241 5 C s 175 2.847298 8 H s
Vector 175 Occ=0.000000D+00 E= 1.773670D+00
MO Center= 4.2D-01, -2.1D-02, -5.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.463026 11 N s 192 -2.116837 9 C s
128 -2.050355 6 N s 155 2.033351 7 N s
195 -1.793088 9 C pz 43 1.776903 2 N py
103 1.654835 5 C py 132 -1.656899 6 N s
68 -1.544394 3 O s 250 1.526588 11 N s
Vector 176 Occ=0.000000D+00 E= 1.790449D+00
MO Center= 2.1D-01, -9.6D-02, -3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 1.835842 5 C py 247 -1.441147 11 N px
10 -1.428918 1 O s 192 -1.368318 9 C s
250 1.341053 11 N s 249 1.227155 11 N pz
158 -1.107434 7 N pz 115 -1.066482 5 C d -1
11 0.985268 1 O px 130 0.985500 6 N py
Vector 177 Occ=0.000000D+00 E= 1.846778D+00
MO Center= 2.4D-02, 3.6D-02, 7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.157473 2 N s 174 -3.802930 8 H s
103 3.725181 5 C py 155 3.545265 7 N s
104 -3.485778 5 C pz 108 -3.120997 5 C pz
159 -3.033471 7 N s 37 2.791485 2 N s
40 -2.793556 2 N pz 107 2.501341 5 C py
Vector 178 Occ=0.000000D+00 E= 1.879130D+00
MO Center= 3.9D-03, -2.9D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.615719 5 C s 128 -4.684329 6 N s
250 -4.571549 11 N s 265 -3.559632 12 H s
105 3.452268 5 C s 275 3.007223 13 H s
10 -2.930781 1 O s 248 -2.760486 11 N py
41 -2.582870 2 N s 195 2.153895 9 C pz
Vector 179 Occ=0.000000D+00 E= 1.909864D+00
MO Center= -4.5D-02, -9.3D-01, 5.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -5.283519 13 H s 10 4.903587 1 O s
246 4.099821 11 N s 41 4.066159 2 N s
265 -3.952659 12 H s 250 -2.662989 11 N s
11 -2.498352 1 O px 108 -2.405102 5 C pz
128 -2.360744 6 N s 196 -2.014568 9 C s
Vector 180 Occ=0.000000D+00 E= 1.942002D+00
MO Center= -3.5D-01, -1.3D+00, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.512393 3 O s 10 5.469491 1 O s
39 5.362574 2 N py 83 3.306719 4 H s
41 3.243159 2 N s 12 2.927284 1 O py
104 -2.728174 5 C pz 246 -2.151922 11 N s
102 2.069634 5 C px 38 -1.917833 2 N px
Vector 181 Occ=0.000000D+00 E= 1.985370D+00
MO Center= -6.7D-01, -2.9D-01, 1.5D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 6.199964 4 H s 64 -5.233449 3 O s
132 4.118819 6 N s 10 -3.751591 1 O s
159 -3.359748 7 N s 67 -3.059040 3 O pz
37 2.778129 2 N s 275 2.762499 13 H s
66 2.730004 3 O py 250 -2.138171 11 N s
Vector 182 Occ=0.000000D+00 E= 2.046911D+00
MO Center= -6.7D-01, -7.5D-01, 1.8D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -6.935991 3 O s 37 6.309318 2 N s
132 5.691711 6 N s 159 -5.616777 7 N s
101 -3.220479 5 C s 105 -2.805871 5 C s
196 2.816452 9 C s 41 -2.645902 2 N s
128 2.409308 6 N s 83 2.279195 4 H s
Vector 183 Occ=0.000000D+00 E= 2.099639D+00
MO Center= -5.4D-01, -9.4D-01, 1.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.282694 2 N s 41 -5.699798 2 N s
64 -5.218708 3 O s 196 4.418839 9 C s
101 -3.465227 5 C s 10 -3.443647 1 O s
105 -3.455463 5 C s 108 3.360512 5 C pz
68 3.104176 3 O s 66 2.810526 3 O py
Vector 184 Occ=0.000000D+00 E= 2.152481D+00
MO Center= 4.8D-02, 1.8D-01, -9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.046548 6 N s 41 -3.049328 2 N s
159 -2.583525 7 N s 68 2.297458 3 O s
10 2.276566 1 O s 196 2.201777 9 C s
249 -2.079071 11 N pz 128 -2.037959 6 N s
155 1.933427 7 N s 195 -1.878182 9 C pz
Vector 185 Occ=0.000000D+00 E= 2.196300D+00
MO Center= 5.6D-01, 9.0D-02, -8.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.342901 7 N s 132 2.755955 6 N s
159 -2.757048 7 N s 196 2.683707 9 C s
219 -2.098511 10 O s 105 -1.915100 5 C s
206 -1.856920 9 C d -1 246 -1.844251 11 N s
195 -1.784548 9 C pz 223 -1.709690 10 O s
Vector 186 Occ=0.000000D+00 E= 2.275927D+00
MO Center= 1.4D+00, 7.1D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.831769 9 C s 219 -9.875076 10 O s
195 -4.854416 9 C pz 222 -4.726433 10 O pz
223 -4.623299 10 O s 159 -3.748171 7 N s
132 3.265278 6 N s 104 -3.191261 5 C pz
128 -3.058032 6 N s 193 2.776618 9 C px
Vector 187 Occ=0.000000D+00 E= 2.380715D+00
MO Center= 2.3D-01, 1.7D-01, -3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.674322 7 N s 132 -1.296950 6 N s
98 -1.166478 5 C px 189 -0.988092 9 C px
106 0.864882 5 C px 42 -0.860456 2 N px
128 0.838114 6 N s 94 0.802406 5 C px
195 0.753568 9 C pz 102 0.697036 5 C px
Vector 188 Occ=0.000000D+00 E= 2.402460D+00
MO Center= -6.4D-01, -7.4D-01, 1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.903364 2 N s 68 -3.054258 3 O s
108 -2.721239 5 C pz 43 1.961297 2 N py
196 -1.844958 9 C s 104 -1.585565 5 C pz
106 1.410460 5 C px 12 1.230208 1 O py
44 1.202051 2 N pz 64 1.116832 3 O s
Vector 189 Occ=0.000000D+00 E= 2.415650D+00
MO Center= -5.2D-01, -1.7D+00, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.048167 1 O s 41 -3.973174 2 N s
159 -3.192532 7 N s 250 2.799193 11 N s
43 2.519622 2 N py 192 -2.282653 9 C s
275 -2.242517 13 H s 155 1.959037 7 N s
37 -1.899358 2 N s 128 -1.796641 6 N s
Vector 190 Occ=0.000000D+00 E= 2.459793D+00
MO Center= 1.2D-01, 1.1D-02, -8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.371631 2 N s 68 -3.032871 3 O s
44 2.139992 2 N pz 108 -2.017574 5 C pz
37 1.756949 2 N s 14 -1.458654 1 O s
250 -1.280724 11 N s 104 -1.146571 5 C pz
128 1.143571 6 N s 98 1.129592 5 C px
Vector 191 Occ=0.000000D+00 E= 2.598151D+00
MO Center= 4.1D-01, 6.4D-01, -9.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.409252 12 H s 159 4.208424 7 N s
248 -4.070250 11 N py 132 -3.816889 6 N s
174 3.812974 8 H s 101 3.675047 5 C s
157 -3.579368 7 N py 105 3.514926 5 C s
250 -2.815400 11 N s 128 -1.958482 6 N s
Vector 192 Occ=0.000000D+00 E= 2.773171D+00
MO Center= 2.2D-01, 8.7D-01, -7.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.226922 7 N s 132 -7.454417 6 N s
250 6.415460 11 N s 192 -5.610888 9 C s
246 4.541145 11 N s 174 4.414664 8 H s
157 -4.229986 7 N py 101 -3.244445 5 C s
41 -3.170098 2 N s 248 3.169411 11 N py
Vector 193 Occ=0.000000D+00 E= 2.837902D+00
MO Center= 4.9D-01, 4.0D-01, -9.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.681628 11 N s 41 1.538485 2 N s
68 -1.540712 3 O s 105 1.265055 5 C s
108 -1.183012 5 C pz 196 -1.015396 9 C s
128 0.924380 6 N s 43 0.774514 2 N py
106 0.774313 5 C px 44 0.765442 2 N pz
Vector 194 Occ=0.000000D+00 E= 2.868575D+00
MO Center= 4.4D-01, 4.4D-01, -9.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.195025 7 N s 246 3.164774 11 N s
192 -3.109509 9 C s 132 -3.048287 6 N s
250 -2.308152 11 N s 155 -2.233572 7 N s
219 2.036155 10 O s 128 1.892728 6 N s
196 -1.825818 9 C s 105 1.796656 5 C s
Vector 195 Occ=0.000000D+00 E= 2.886992D+00
MO Center= 4.3D-01, 2.5D-01, -7.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.347182 2 N s 250 -1.889274 11 N s
103 1.445818 5 C py 132 -1.433559 6 N s
64 1.277110 3 O s 108 -1.248987 5 C pz
40 -1.238755 2 N pz 246 1.235806 11 N s
265 -1.120612 12 H s 104 -1.108563 5 C pz
Vector 196 Occ=0.000000D+00 E= 2.917501D+00
MO Center= 2.8D-01, 1.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.583464 9 C s 246 -1.566346 11 N s
155 1.498625 7 N s 37 1.127985 2 N s
128 -1.100375 6 N s 64 -1.028820 3 O s
68 -1.005920 3 O s 219 -0.803840 10 O s
39 0.755960 2 N py 115 0.729511 5 C d -1
Vector 197 Occ=0.000000D+00 E= 2.937314D+00
MO Center= 2.4D-01, 5.0D-03, -3.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.828326 5 C s 37 -2.425973 2 N s
128 -2.418766 6 N s 250 2.395038 11 N s
105 -2.168297 5 C s 246 -1.934786 11 N s
155 1.894098 7 N s 41 1.709754 2 N s
223 -1.708626 10 O s 265 1.431062 12 H s
Vector 198 Occ=0.000000D+00 E= 2.999929D+00
MO Center= 3.0D-01, 6.9D-01, -7.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.840790 7 N s 128 4.409375 6 N s
103 -2.850888 5 C py 37 -2.271645 2 N s
190 2.030299 9 C py 130 -1.982794 6 N py
132 1.807965 6 N s 249 -1.762355 11 N pz
99 -1.746641 5 C py 192 -1.554521 9 C s
Vector 199 Occ=0.000000D+00 E= 3.023030D+00
MO Center= 3.7D-01, 2.7D-01, -7.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.116341 7 N s 40 1.022218 2 N pz
64 -1.018436 3 O s 104 0.962049 5 C pz
41 -0.857116 2 N s 132 -0.758288 6 N s
10 -0.718376 1 O s 202 0.667940 9 C d 0
207 -0.638409 9 C d 0 116 -0.603346 5 C d 0
Vector 200 Occ=0.000000D+00 E= 3.075081D+00
MO Center= 5.6D-01, 4.3D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.524947 7 N s 250 -2.271204 11 N s
194 -2.017060 9 C py 206 -1.731237 9 C d -1
157 -1.712010 7 N py 41 1.414895 2 N s
161 -1.331522 7 N py 198 -1.334280 9 C py
132 -1.167315 6 N s 265 -1.147417 12 H s
Vector 201 Occ=0.000000D+00 E= 3.101025D+00
MO Center= 3.7D-01, -5.9D-02, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.990064 6 N s 159 -3.616871 7 N s
101 -3.252463 5 C s 250 2.752170 11 N s
265 2.462286 12 H s 128 2.254721 6 N s
248 2.181536 11 N py 192 -2.159242 9 C s
37 -1.929764 2 N s 135 -1.778553 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.128445D+00
MO Center= 2.8D-01, 1.5D-01, -4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.977482 5 C s 192 -4.039733 9 C s
249 -3.300309 11 N pz 41 -3.112783 2 N s
246 -2.817605 11 N s 104 -2.493739 5 C pz
196 2.276753 9 C s 247 1.898107 11 N px
64 -1.667787 3 O s 102 1.660294 5 C px
Vector 203 Occ=0.000000D+00 E= 3.182796D+00
MO Center= -5.2D-02, 1.6D+00, -7.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.903386 7 N px 148 -0.728502 7 N px
154 0.537011 7 N pz 177 0.495483 8 H px
125 0.492904 6 N px 150 -0.437511 7 N pz
250 -0.428077 11 N s 121 -0.422746 6 N px
129 -0.402515 6 N px 131 -0.403718 6 N pz
Vector 204 Occ=0.000000D+00 E= 3.219284D+00
MO Center= 2.2D-02, 1.4D-01, -1.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.377553 11 N s 159 -3.499251 7 N s
250 3.409712 11 N s 248 3.287722 11 N py
132 3.028717 6 N s 101 -2.921179 5 C s
105 -2.748453 5 C s 104 2.171795 5 C pz
108 1.865893 5 C pz 265 1.872138 12 H s
Vector 205 Occ=0.000000D+00 E= 3.253072D+00
MO Center= 2.5D-02, 1.1D-01, -6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.700918 6 N s 248 3.549402 11 N py
250 3.541324 11 N s 159 -3.252519 7 N s
37 3.074875 2 N s 41 -3.074408 2 N s
155 2.709891 7 N s 101 -2.655604 5 C s
105 -2.418980 5 C s 196 2.270036 9 C s
Vector 206 Occ=0.000000D+00 E= 3.301344D+00
MO Center= 3.9D-01, 1.0D-01, -6.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.762760 11 N s 219 -3.718300 10 O s
37 -3.229865 2 N s 195 -2.655549 9 C pz
191 -2.451142 9 C pz 155 1.952588 7 N s
248 1.839311 11 N py 100 1.528354 5 C pz
41 1.490876 2 N s 222 -1.420526 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.330015D+00
MO Center= 6.9D-01, -5.2D-01, -7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.029821 11 N s 41 -1.262231 2 N s
219 -1.234881 10 O s 195 -1.193084 9 C pz
250 1.191397 11 N s 248 1.109411 11 N py
155 0.912106 7 N s 68 0.799341 3 O s
243 0.782461 11 N px 191 -0.745548 9 C pz
Vector 208 Occ=0.000000D+00 E= 3.365418D+00
MO Center= -8.3D-01, -8.5D-01, 1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.357219 2 N s 37 -1.634807 2 N s
159 -1.556533 7 N s 101 1.519856 5 C s
14 -1.367634 1 O s 40 1.333995 2 N pz
132 1.052244 6 N s 68 -1.013393 3 O s
161 -0.973058 7 N py 175 0.970011 8 H s
Vector 209 Occ=0.000000D+00 E= 3.397061D+00
MO Center= -6.6D-01, -1.9D+00, 9.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.511427 5 C s 105 1.405846 5 C s
41 -1.165008 2 N s 196 -1.107027 9 C s
44 1.062512 2 N pz 104 0.950607 5 C pz
280 0.860647 13 H pz 39 -0.751477 2 N py
223 0.724553 10 O s 68 -0.718524 3 O s
Vector 210 Occ=0.000000D+00 E= 3.413527D+00
MO Center= -5.6D-01, 1.5D-01, 7.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.523187 7 N s 132 -2.193162 6 N s
43 1.222083 2 N py 68 -1.115307 3 O s
42 -0.891532 2 N px 135 0.890017 6 N pz
196 -0.765397 9 C s 108 -0.757757 5 C pz
125 0.674340 6 N px 41 0.605385 2 N s
Vector 211 Occ=0.000000D+00 E= 3.447448D+00
MO Center= -4.8D-01, 1.7D-01, 7.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.916441 2 N s 39 0.821986 2 N py
34 -0.776099 2 N px 42 -0.700879 2 N px
68 -0.695014 3 O s 125 -0.666950 6 N px
101 -0.641931 5 C s 106 0.633652 5 C px
159 0.632796 7 N s 43 0.620978 2 N py
Vector 212 Occ=0.000000D+00 E= 3.497650D+00
MO Center= 2.9D-01, 8.3D-01, -9.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.923999 6 N s 159 -2.460744 7 N s
192 2.193283 9 C s 175 -1.976162 8 H s
161 1.929773 7 N py 157 1.472378 7 N py
266 1.373880 12 H s 219 -1.358175 10 O s
252 1.356089 11 N py 208 1.208280 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.541592D+00
MO Center= -4.9D-01, -1.3D+00, 5.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.398325 2 N py 105 1.203054 5 C s
68 -1.091797 3 O s 159 1.066756 7 N s
175 -0.903205 8 H s 44 0.868082 2 N pz
132 -0.867168 6 N s 196 -0.797809 9 C s
278 0.736354 13 H px 104 0.652023 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.562307D+00
MO Center= -3.8D-01, -4.5D-01, 8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.980020 2 N s 249 1.349906 11 N pz
219 1.067616 10 O s 115 -0.991293 5 C d -1
155 -0.963484 7 N s 159 0.960095 7 N s
247 -0.949601 11 N px 104 0.922962 5 C pz
275 0.864532 13 H s 37 -0.831807 2 N s
Vector 215 Occ=0.000000D+00 E= 3.574500D+00
MO Center= 5.1D-02, 8.5D-01, -5.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.391646 7 N s 132 -2.037265 6 N s
249 1.231643 11 N pz 104 0.985498 5 C pz
196 -0.957058 9 C s 102 -0.940125 5 C px
37 -0.855747 2 N s 192 -0.858644 9 C s
68 -0.848932 3 O s 115 -0.816317 5 C d -1
Vector 216 Occ=0.000000D+00 E= 3.623413D+00
MO Center= 2.9D-01, -3.9D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.538814 6 N s 159 -3.413470 7 N s
37 2.316275 2 N s 105 -1.854290 5 C s
246 -1.739927 11 N s 196 1.573934 9 C s
247 1.413590 11 N px 104 -1.388777 5 C pz
41 1.355135 2 N s 192 1.230135 9 C s
Vector 217 Occ=0.000000D+00 E= 3.635134D+00
MO Center= 3.5D-02, -1.4D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.059098 2 N s 132 2.413492 6 N s
246 -2.237958 11 N s 192 2.159254 9 C s
105 -1.914853 5 C s 41 1.896114 2 N s
196 1.672820 9 C s 159 -1.635040 7 N s
104 -1.594665 5 C pz 101 -1.326290 5 C s
Vector 218 Occ=0.000000D+00 E= 3.685814D+00
MO Center= -1.8D-01, -4.0D-01, 5.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.577302 7 N s 101 2.512977 5 C s
266 -1.947054 12 H s 192 1.909440 9 C s
250 1.676439 11 N s 37 -1.565090 2 N s
128 1.430789 6 N s 84 1.350012 4 H s
41 -1.034906 2 N s 108 0.956294 5 C pz
Vector 219 Occ=0.000000D+00 E= 3.723301D+00
MO Center= -1.3D-01, 2.5D-01, 1.0D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.675747 7 N s 101 3.576109 5 C s
37 -2.846572 2 N s 196 -2.442049 9 C s
105 2.387195 5 C s 132 -1.870963 6 N s
104 1.616855 5 C pz 158 -1.569250 7 N pz
194 -1.487223 9 C py 249 1.470790 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.757459D+00
MO Center= -3.7D-01, -1.6D-01, 5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.025075 11 N s 192 -3.635009 9 C s
155 2.800821 7 N s 157 -1.871900 7 N py
101 -1.836462 5 C s 195 -1.690906 9 C pz
128 -1.513223 6 N s 37 -1.502776 2 N s
14 1.443388 1 O s 104 1.400255 5 C pz
Vector 221 Occ=0.000000D+00 E= 3.785189D+00
MO Center= -8.6D-01, -1.5D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.637362 7 N s 101 2.890928 5 C s
68 2.750352 3 O s 84 -2.609206 4 H s
132 -2.474468 6 N s 276 -2.166644 13 H s
135 1.724190 6 N pz 105 1.603761 5 C s
41 -1.578341 2 N s 37 -1.470669 2 N s
Vector 222 Occ=0.000000D+00 E= 3.834772D+00
MO Center= 8.6D-01, -7.5D-01, -9.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.978589 9 C s 159 4.914369 7 N s
132 -4.366038 6 N s 105 3.021835 5 C s
196 -2.966671 9 C s 249 -2.340795 11 N pz
101 2.130904 5 C s 103 -1.964175 5 C py
128 1.805539 6 N s 248 1.583627 11 N py
Vector 223 Occ=0.000000D+00 E= 3.848266D+00
MO Center= 9.4D-02, 1.3D+00, -7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.411057 5 C s 192 5.324091 9 C s
246 -2.855284 11 N s 159 2.547219 7 N s
132 -2.358519 6 N s 250 -2.362861 11 N s
248 -2.117753 11 N py 158 2.046502 7 N pz
105 1.847814 5 C s 156 -1.816276 7 N px
Vector 224 Occ=0.000000D+00 E= 3.915149D+00
MO Center= -5.0D-01, -4.3D-01, 1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.084202 6 N s 159 -2.671600 7 N s
246 -2.557136 11 N s 250 -2.155615 11 N s
155 -2.136105 7 N s 128 2.107279 6 N s
101 2.086261 5 C s 192 2.060520 9 C s
196 1.848592 9 C s 10 -1.583007 1 O s
Vector 225 Occ=0.000000D+00 E= 4.083546D+00
MO Center= -2.9D-01, 1.2D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.821733 6 N s 155 -1.893792 7 N s
101 -1.744888 5 C s 246 -1.320436 11 N s
158 -1.270004 7 N pz 159 1.260249 7 N s
132 -1.249012 6 N s 41 1.156904 2 N s
126 -1.095503 6 N py 36 -1.041032 2 N pz
Vector 226 Occ=0.000000D+00 E= 4.282596D+00
MO Center= -3.2D-01, 3.6D-01, 3.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.126017 6 N s 159 5.992346 7 N s
132 -4.653103 6 N s 155 -4.573677 7 N s
158 -2.252159 7 N pz 192 1.838525 9 C s
131 -1.794465 6 N pz 41 1.783500 2 N s
68 -1.541138 3 O s 135 1.488229 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.309295D+00
MO Center= -1.5D-01, 1.4D+00, -4.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.594156 6 N s 138 0.588092 6 N d 0
165 -0.574983 7 N d 0 219 -0.555085 10 O s
192 0.525602 9 C s 159 -0.517244 7 N s
155 -0.467154 7 N s 37 -0.462579 2 N s
166 0.463036 7 N d 1 14 -0.424384 1 O s
Vector 228 Occ=0.000000D+00 E= 4.330934D+00
MO Center= 2.3D-01, 1.1D+00, -9.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.186351 6 N s 159 -3.585197 7 N s
192 -2.464870 9 C s 105 -2.319509 5 C s
196 2.124941 9 C s 219 1.895035 10 O s
246 1.568705 11 N s 155 1.499905 7 N s
174 -1.405814 8 H s 135 -1.256967 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.349649D+00
MO Center= -2.1D-01, 2.4D-01, 2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.821370 5 C s 37 -3.651973 2 N s
155 2.530602 7 N s 128 -1.910212 6 N s
159 -1.698502 7 N s 103 -1.284874 5 C py
246 -1.268012 11 N s 158 1.213314 7 N pz
131 1.123618 6 N pz 40 1.034709 2 N pz
Vector 230 Occ=0.000000D+00 E= 4.419975D+00
MO Center= -3.1D-01, 1.1D+00, -8.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.561378 5 C s 37 -1.180064 2 N s
41 -1.050796 2 N s 40 0.705818 2 N pz
103 -0.665803 5 C py 68 0.561960 3 O s
140 0.539344 6 N d 2 64 -0.507691 3 O s
38 -0.500757 2 N px 104 0.496903 5 C pz
Vector 231 Occ=0.000000D+00 E= 4.462345D+00
MO Center= 2.2D-01, -2.3D-01, -2.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.111189 7 N s 64 -0.881091 3 O s
40 0.823895 2 N pz 132 -0.790275 6 N s
101 0.785940 5 C s 256 -0.673267 11 N d 0
39 0.538601 2 N py 38 -0.493361 2 N px
261 0.482200 11 N d 0 246 -0.438978 11 N s
Vector 232 Occ=0.000000D+00 E= 4.502964D+00
MO Center= -2.3D-01, 1.4D-01, 2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.937240 6 N s 159 1.344429 7 N s
132 -1.254051 6 N s 41 -1.205978 2 N s
39 -1.105922 2 N py 10 -0.859649 1 O s
104 0.860331 5 C pz 155 -0.823377 7 N s
103 -0.738181 5 C py 246 0.702144 11 N s
Vector 233 Occ=0.000000D+00 E= 4.523020D+00
MO Center= -3.2D-01, 4.1D-01, 3.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.298386 6 N s 101 -2.009887 5 C s
246 1.023339 11 N s 64 -0.910936 3 O s
103 -0.908334 5 C py 155 -0.871716 7 N s
250 0.784945 11 N s 192 -0.636007 9 C s
129 0.608643 6 N px 41 -0.597264 2 N s
Vector 234 Occ=0.000000D+00 E= 4.552047D+00
MO Center= -8.9D-02, 3.9D-01, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.729113 5 C s 128 -3.716534 6 N s
37 -1.199757 2 N s 105 1.161084 5 C s
155 1.134647 7 N s 103 1.124718 5 C py
246 -1.113945 11 N s 130 1.031782 6 N py
252 -1.026443 11 N py 132 -0.869620 6 N s
Vector 235 Occ=0.000000D+00 E= 4.568464D+00
MO Center= -4.6D-01, -2.3D-01, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.645833 5 C s 246 -1.309940 11 N s
37 -1.146633 2 N s 159 -1.073944 7 N s
103 -0.960274 5 C py 61 -0.946231 3 O px
132 0.944904 6 N s 43 -0.890346 2 N py
14 -0.879547 1 O s 40 0.857873 2 N pz
Vector 236 Occ=0.000000D+00 E= 4.582190D+00
MO Center= -1.0D-01, 4.0D-01, -4.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.061328 5 C s 128 -2.644212 6 N s
105 2.366519 5 C s 37 -2.115026 2 N s
246 -1.894728 11 N s 132 -1.670410 6 N s
159 1.324325 7 N s 41 -1.248466 2 N s
39 -1.195285 2 N py 196 -1.146138 9 C s
Vector 237 Occ=0.000000D+00 E= 4.599948D+00
MO Center= -3.6D-01, -4.5D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.785217 5 C s 41 2.130950 2 N s
196 -1.484789 9 C s 105 1.428038 5 C s
108 -1.307694 5 C pz 44 1.300499 2 N pz
37 -1.243520 2 N s 68 -1.151155 3 O s
14 -1.071513 1 O s 246 -1.051477 11 N s
Vector 238 Occ=0.000000D+00 E= 4.616516D+00
MO Center= 5.9D-01, 5.6D-01, -1.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.629664 6 N s 159 -3.249529 7 N s
155 3.046103 7 N s 246 -2.622748 11 N s
128 -2.092366 6 N s 131 1.707601 6 N pz
134 1.625990 6 N py 135 -1.629037 6 N pz
158 1.534836 7 N pz 101 1.464331 5 C s
Vector 239 Occ=0.000000D+00 E= 4.647903D+00
MO Center= 7.1D-01, 2.7D-01, -1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.535497 2 N s 101 -0.930221 5 C s
216 -0.891513 10 O px 212 0.713221 10 O px
220 0.646627 10 O px 218 -0.571995 10 O pz
105 -0.551224 5 C s 14 -0.527493 1 O s
246 0.480242 11 N s 116 -0.465076 5 C d 0
Vector 240 Occ=0.000000D+00 E= 4.683527D+00
MO Center= -1.2D-01, 6.1D-01, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.999683 6 N s 159 -3.186515 7 N s
155 -2.036278 7 N s 128 1.710585 6 N s
41 -1.438160 2 N s 103 -1.401005 5 C py
130 -1.192249 6 N py 192 1.164643 9 C s
196 1.119976 9 C s 157 1.082546 7 N py
Vector 241 Occ=0.000000D+00 E= 4.695465D+00
MO Center= -1.4D-01, 2.6D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.485137 6 N s 159 -2.312172 7 N s
37 -1.635909 2 N s 39 -1.183549 2 N py
64 1.185313 3 O s 155 -1.103417 7 N s
104 1.088870 5 C pz 192 1.079940 9 C s
195 0.961249 9 C pz 130 -0.929730 6 N py
Vector 242 Occ=0.000000D+00 E= 4.733423D+00
MO Center= 4.3D-01, 1.5D-01, -7.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.012014 7 N s 128 -0.899019 6 N s
132 -0.851861 6 N s 39 -0.762474 2 N py
14 0.752617 1 O s 10 -0.730430 1 O s
216 -0.704669 10 O px 43 0.667282 2 N py
103 0.642441 5 C py 192 -0.599859 9 C s
Vector 243 Occ=0.000000D+00 E= 4.777034D+00
MO Center= -1.2D-01, 2.0D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.104894 5 C pz 155 -2.061336 7 N s
192 1.773114 9 C s 37 -1.720605 2 N s
159 1.719523 7 N s 132 -1.269243 6 N s
39 -1.251914 2 N py 128 1.223470 6 N s
195 1.207529 9 C pz 102 -1.075340 5 C px
Vector 244 Occ=0.000000D+00 E= 4.812441D+00
MO Center= -3.1D-02, 7.0D-01, -2.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.020058 7 N s 105 -2.136153 5 C s
132 1.912688 6 N s 128 -1.852085 6 N s
196 1.545995 9 C s 108 1.281635 5 C pz
131 1.261690 6 N pz 130 -1.130833 6 N py
171 0.943572 7 N d 1 192 -0.918651 9 C s
Vector 245 Occ=0.000000D+00 E= 4.821427D+00
MO Center= 2.6D-01, -5.3D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.816321 5 C s 41 -2.481636 2 N s
37 -2.041425 2 N s 128 -1.763857 6 N s
104 1.543191 5 C pz 132 1.433788 6 N s
40 1.346291 2 N pz 105 1.105663 5 C s
250 -0.953249 11 N s 260 0.957556 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.867567D+00
MO Center= -4.5D-02, -5.8D-01, 3.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.723483 7 N s 132 -1.792711 6 N s
246 -1.764603 11 N s 101 1.525727 5 C s
135 1.154190 6 N pz 155 -1.117939 7 N s
104 -1.099939 5 C pz 64 0.992797 3 O s
250 -0.919269 11 N s 134 -0.827292 6 N py
Vector 247 Occ=0.000000D+00 E= 4.902044D+00
MO Center= 2.8D-01, -5.5D-02, -4.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.409207 2 N s 101 -1.444573 5 C s
266 -1.079344 12 H s 159 -0.996898 7 N s
103 0.953958 5 C py 107 0.918353 5 C py
37 0.903223 2 N s 252 -0.876134 11 N py
248 -0.858322 11 N py 190 0.802207 9 C py
Vector 248 Occ=0.000000D+00 E= 4.976268D+00
MO Center= -2.1D-02, 8.6D-01, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.091094 6 N s 159 -4.989088 7 N s
158 2.075186 7 N pz 131 2.020395 6 N pz
135 -1.926005 6 N pz 246 1.891207 11 N s
128 -1.861218 6 N s 194 1.709717 9 C py
162 -1.242309 7 N pz 130 -1.193763 6 N py
Vector 249 Occ=0.000000D+00 E= 5.051220D+00
MO Center= -1.5D-01, -4.0D-01, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.638864 7 N s 128 2.504843 6 N s
159 1.960567 7 N s 132 -1.878740 6 N s
104 1.360830 5 C pz 161 -1.332196 7 N py
51 1.132902 2 N d -1 175 1.125700 8 H s
41 -1.109355 2 N s 105 -1.095419 5 C s
Vector 250 Occ=0.000000D+00 E= 5.082796D+00
MO Center= -6.4D-02, -3.2D-01, 2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 2.265754 12 H s 101 1.535304 5 C s
159 1.472126 7 N s 155 -1.456709 7 N s
37 -1.431952 2 N s 14 -1.372860 1 O s
105 -1.378426 5 C s 196 1.364765 9 C s
118 -1.245809 5 C d 2 248 1.242488 11 N py
Vector 251 Occ=0.000000D+00 E= 5.138545D+00
MO Center= 5.5D-01, 5.5D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.173585 7 N s 132 -2.424000 6 N s
194 -1.973283 9 C py 250 -1.780501 11 N s
157 -1.575458 7 N py 174 1.475697 8 H s
206 -1.474373 9 C d -1 101 1.311497 5 C s
248 -1.260223 11 N py 265 -1.261244 12 H s
Vector 252 Occ=0.000000D+00 E= 5.208682D+00
MO Center= -4.5D-01, -7.1D-01, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.667742 7 N s 132 -3.884825 6 N s
135 2.158722 6 N pz 64 1.826197 3 O s
10 1.628331 1 O s 134 -1.334846 6 N py
14 -1.223702 1 O s 115 1.086919 5 C d -1
36 -1.066436 2 N pz 62 -1.051968 3 O py
Vector 253 Occ=0.000000D+00 E= 5.303121D+00
MO Center= -3.8D-01, -6.2D-01, 1.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.295819 2 N s 104 -2.102688 5 C pz
10 2.069418 1 O s 14 -2.069771 1 O s
41 1.835302 2 N s 64 -1.705107 3 O s
159 -1.514247 7 N s 68 1.360140 3 O s
52 1.196671 2 N d 0 155 1.151075 7 N s
Vector 254 Occ=0.000000D+00 E= 5.392060D+00
MO Center= 1.4D-01, 7.6D-01, -5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.878663 7 N s 174 -2.546929 8 H s
250 2.260928 11 N s 128 -2.223522 6 N s
265 2.132800 12 H s 192 -1.980919 9 C s
101 -1.685523 5 C s 132 -1.658630 6 N s
172 -1.516259 7 N d 2 248 1.391259 11 N py
Vector 255 Occ=0.000000D+00 E= 5.527627D+00
MO Center= 4.5D-01, -4.5D-01, -4.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.245207 11 N s 159 4.748953 7 N s
132 -3.883991 6 N s 155 -2.072356 7 N s
265 -1.911157 12 H s 192 -1.825215 9 C s
174 1.727237 8 H s 161 -1.613371 7 N py
68 -1.545098 3 O s 196 -1.486026 9 C s
Vector 256 Occ=0.000000D+00 E= 5.580261D+00
MO Center= -2.7D-01, 6.9D-02, 3.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.899572 6 N s 103 -1.087311 5 C py
154 -0.942315 7 N pz 192 0.946775 9 C s
100 0.935207 5 C pz 246 -0.919160 11 N s
8 -0.888937 1 O py 275 -0.758212 13 H s
127 -0.740283 6 N pz 153 0.731999 7 N py
Vector 257 Occ=0.000000D+00 E= 5.698709D+00
MO Center= 6.6D-02, -1.6D-02, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.750995 6 N s 159 -2.606770 7 N s
219 -2.467479 10 O s 41 -2.316371 2 N s
192 1.947253 9 C s 196 1.769856 9 C s
105 -1.297346 5 C s 8 -1.191522 1 O py
108 1.146118 5 C pz 191 -1.033802 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.812697D+00
MO Center= 8.7D-01, 3.1D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.415119 10 O s 192 -3.689172 9 C s
159 2.979682 7 N s 132 -2.795029 6 N s
191 2.635453 9 C pz 196 -2.527672 9 C s
105 2.358859 5 C s 195 2.046157 9 C pz
218 1.849907 10 O pz 222 1.546658 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.883909D+00
MO Center= -6.9D-01, -3.5D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.894185 7 N s 219 1.777587 10 O s
104 1.648479 5 C pz 63 1.622422 3 O pz
41 -1.554866 2 N s 37 -1.491015 2 N s
192 -1.421398 9 C s 132 -1.291247 6 N s
36 1.268937 2 N pz 40 1.263242 2 N pz
Vector 260 Occ=0.000000D+00 E= 6.409855D+00
MO Center= 1.3D+00, 7.0D-01, -2.4D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.771983 10 O d -2 231 -0.550472 10 O d 2
228 0.531852 10 O d -1 232 -0.412860 10 O d -2
236 0.294398 10 O d 2 233 -0.285439 10 O d -1
132 0.251250 6 N s 159 -0.251321 7 N s
230 0.204931 10 O d 1 205 0.203720 9 C d -2
Vector 261 Occ=0.000000D+00 E= 6.415435D+00
MO Center= -4.1D-01, -1.1D+00, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.719840 6 N s 246 -0.697526 11 N s
72 0.624504 3 O d -2 21 -0.537373 1 O d 1
20 0.487655 1 O d 0 105 0.474046 5 C s
103 -0.416272 5 C py 250 -0.408623 11 N s
108 -0.379060 5 C pz 192 0.373395 9 C s
Vector 262 Occ=0.000000D+00 E= 6.454743D+00
MO Center= -7.2D-01, -8.0D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.909032 5 C s 72 0.740613 3 O d -2
41 -0.559533 2 N s 37 -0.521565 2 N s
246 -0.479796 11 N s 21 0.476688 1 O d 1
75 0.461346 3 O d 1 77 -0.459545 3 O d -2
196 0.403434 9 C s 10 0.398408 1 O s
Vector 263 Occ=0.000000D+00 E= 6.469494D+00
MO Center= 1.4D+00, 7.2D-01, -2.6D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.680296 9 C s 105 1.577091 5 C s
195 1.465988 9 C pz 219 1.383841 10 O s
155 -1.288674 7 N s 159 1.016529 7 N s
246 -0.981405 11 N s 193 -0.837133 9 C px
231 -0.819649 10 O d 2 108 -0.802101 5 C pz
Vector 264 Occ=0.000000D+00 E= 6.496715D+00
MO Center= -8.7D-01, -5.2D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.044914 2 N s 103 0.920376 5 C py
132 -0.921985 6 N s 75 0.749254 3 O d 1
159 0.671156 7 N s 74 -0.577751 3 O d 0
128 -0.564960 6 N s 38 0.516165 2 N px
80 -0.499918 3 O d 1 130 0.405419 6 N py
Vector 265 Occ=0.000000D+00 E= 6.559752D+00
MO Center= -3.1D-01, -1.7D+00, 1.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.018102 11 N s 19 0.949523 1 O d -1
41 -0.817277 2 N s 132 -0.761252 6 N s
192 -0.762523 9 C s 40 0.684381 2 N pz
250 0.661813 11 N s 24 -0.653173 1 O d -1
37 -0.653518 2 N s 159 0.626523 7 N s
Vector 266 Occ=0.000000D+00 E= 6.592980D+00
MO Center= -2.1D-01, -1.9D+00, 1.5D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.163476 1 O s 14 0.997198 1 O s
11 -0.852391 1 O px 275 -0.776238 13 H s
246 -0.769819 11 N s 104 -0.700058 5 C pz
21 0.666322 1 O d 1 39 0.661264 2 N py
250 -0.652987 11 N s 64 -0.602783 3 O s
Vector 267 Occ=0.000000D+00 E= 6.674615D+00
MO Center= 1.4D+00, 7.3D-01, -2.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.889447 10 O d 0 234 -0.684965 10 O d 0
159 0.592533 7 N s 132 -0.531670 6 N s
230 -0.496244 10 O d 1 207 -0.488163 9 C d 0
220 -0.487803 10 O px 231 -0.441728 10 O d 2
235 0.381388 10 O d 1 236 0.339018 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.693752D+00
MO Center= -5.3D-01, -1.1D+00, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.702677 3 O s 159 -1.256160 7 N s
40 -1.214674 2 N pz 66 -1.089727 3 O py
68 0.915882 3 O s 83 -0.833609 4 H s
14 -0.820260 1 O s 132 0.806924 6 N s
103 0.763104 5 C py 38 0.740121 2 N px
Vector 269 Occ=0.000000D+00 E= 6.771473D+00
MO Center= -5.8D-01, -1.1D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.289802 2 N s 10 -2.355071 1 O s
64 -2.363945 3 O s 196 1.505011 9 C s
66 1.238305 3 O py 83 1.211819 4 H s
105 -1.170925 5 C s 68 -1.096400 3 O s
14 -0.991035 1 O s 275 0.963522 13 H s
Vector 270 Occ=0.000000D+00 E= 6.808257D+00
MO Center= -8.0D-01, -6.9D-01, 2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.856020 2 N py 14 1.749870 1 O s
10 1.585169 1 O s 132 1.464047 6 N s
159 -1.401804 7 N s 64 -1.137247 3 O s
68 -1.117795 3 O s 67 0.907285 3 O pz
74 0.858579 3 O d 0 79 -0.798974 3 O d 0
Vector 271 Occ=0.000000D+00 E= 6.849947D+00
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.554342 9 C s 219 -2.554178 10 O s
132 2.138735 6 N s 159 -1.915327 7 N s
223 -1.693234 10 O s 222 -1.499432 10 O pz
196 1.226215 9 C s 250 -1.031148 11 N s
246 -0.979356 11 N s 230 0.915274 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898036D+00
MO Center= 1.4D+00, 7.7D-01, -2.6D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.306223 9 C d -1 221 1.061804 10 O py
228 -0.962566 10 O d -1 233 0.940127 10 O d -1
248 0.755752 11 N py 205 -0.692017 9 C d -2
246 0.681203 11 N s 157 0.565312 7 N py
155 -0.557793 7 N s 227 0.527023 10 O d -2
Vector 273 Occ=0.000000D+00 E= 6.996430D+00
MO Center= -1.0D+00, -2.3D-01, 2.3D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.104029 4 H s 67 -1.795342 3 O pz
68 1.269245 3 O s 78 1.170118 3 O d -1
73 -1.096066 3 O d -1 64 -1.080215 3 O s
37 -0.902738 2 N s 159 -0.864371 7 N s
90 0.746220 4 H py 91 -0.738676 4 H pz
Vector 274 Occ=0.000000D+00 E= 7.010472D+00
MO Center= -1.2D-01, -2.0D+00, 1.4D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.321083 2 N s 12 -1.794985 1 O py
275 -1.766514 13 H s 14 -1.654779 1 O s
23 0.981210 1 O d -2 18 -0.950596 1 O d -2
41 0.881480 2 N s 64 -0.838009 3 O s
192 0.787438 9 C s 10 0.703354 1 O s
Vector 275 Occ=0.000000D+00 E= 2.350977D+01
MO Center= 6.1D-02, 2.0D-02, -6.4D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.073687 5 C s 92 -1.875234 5 C s
101 -1.496084 5 C s 246 1.332879 11 N s
192 -1.203689 9 C s 184 0.890531 9 C s
97 -0.880665 5 C s 37 0.869895 2 N s
183 -0.805451 9 C s 219 0.793593 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372302D+01
MO Center= 7.1D-01, 5.2D-01, -1.4D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.096274 9 C s 183 -1.879638 9 C s
219 1.756639 10 O s 192 -1.275361 9 C s
196 1.174810 9 C s 105 -1.140810 5 C s
188 -1.087801 9 C s 195 0.906323 9 C pz
93 -0.901205 5 C s 159 -0.890538 7 N s
Vector 277 Occ=0.000000D+00 E= 3.498382D+01
MO Center= -2.8D-01, 5.9D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.469865 5 C s 29 -1.363772 2 N s
147 -1.349935 7 N s 28 1.280598 2 N s
146 1.270180 7 N s 120 -1.145186 6 N s
119 1.078082 6 N s 128 -0.884587 6 N s
250 -0.822584 11 N s 192 0.744877 9 C s
Vector 278 Occ=0.000000D+00 E= 3.515648D+01
MO Center= -3.9D-01, 9.5D-02, 5.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.796558 2 N s 28 1.678143 2 N s
147 1.166880 7 N s 146 -1.092215 7 N s
120 0.823244 6 N s 119 -0.770918 6 N s
192 -0.673041 9 C s 104 0.664231 5 C pz
250 0.619655 11 N s 37 -0.577156 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520779D+01
MO Center= 1.8D-01, 5.2D-01, -5.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.563573 11 N s 237 1.464533 11 N s
147 1.164927 7 N s 120 -1.157841 6 N s
146 -1.088976 7 N s 119 1.083008 6 N s
159 -0.846232 7 N s 128 -0.713544 6 N s
246 -0.582979 11 N s 132 0.544556 6 N s
Vector 280 Occ=0.000000D+00 E= 3.527760D+01
MO Center= 1.4D-01, 4.6D-01, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.606392 11 N s 237 1.501415 11 N s
120 1.394653 6 N s 119 -1.301716 6 N s
246 -1.036169 11 N s 128 0.903891 6 N s
147 -0.850944 7 N s 146 0.793856 7 N s
195 0.657428 9 C pz 250 -0.627752 11 N s
Vector 281 Occ=0.000000D+00 E= 4.952626D+01
MO Center= -2.5D-01, -1.8D+00, 1.5D+00, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.166337 1 O s 1 2.072864 1 O s
41 -1.935583 2 N s 14 1.143966 1 O s
56 -0.907806 3 O s 55 0.868695 3 O s
10 -0.809953 1 O s 68 0.588067 3 O s
159 -0.587307 7 N s 132 0.547670 6 N s
Vector 282 Occ=0.000000D+00 E= 4.954395D+01
MO Center= -8.9D-01, -4.8D-01, 2.2D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.160368 3 O s 55 2.066336 3 O s
68 1.237825 3 O s 64 -0.924435 3 O s
2 0.908140 1 O s 1 -0.868560 1 O s
41 -0.758854 2 N s 14 -0.601946 1 O s
132 0.588219 6 N s 43 -0.541591 2 N py
Vector 283 Occ=0.000000D+00 E= 4.966829D+01
MO Center= 1.4D+00, 7.7D-01, -2.6D+00, r^2= 2.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.346538 10 O s 210 2.241627 10 O s
195 -0.732568 9 C pz 219 -0.696299 10 O s
128 -0.526986 6 N s 223 -0.441058 10 O s
215 0.425203 10 O s 193 0.418757 9 C px
155 0.416478 7 N s 105 -0.367351 5 C s
center of mass
--------------
x = 0.10781791 y = 0.04778593 z = -0.03559797
moments of inertia (a.u.)
------------------
1769.337455118410 -97.284094923612 511.580580576500
-97.284094923612 1409.815727630814 482.386940100595
511.580580576500 482.386940100595 902.145986428553
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.739773 -3.446942 -3.446942 6.154111
1 0 1 0 -0.662360 -0.833736 -0.833736 1.005112
1 0 0 1 0.670467 0.600714 0.600714 -0.530961
2 2 0 0 -29.487083 -85.978345 -85.978345 142.469607
2 1 1 0 3.738536 -23.961207 -23.961207 51.660951
2 1 0 1 -7.366819 129.320491 129.320491 -266.007801
2 0 2 0 -10.436730 -178.047499 -178.047499 345.658269
2 0 1 1 -11.303825 121.546608 121.546608 -254.397042
2 0 0 2 -16.763477 -304.441638 -304.441638 592.119798
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.216267 -3.942790 2.645101 0.005348 -0.000927 0.008791
2 N -1.074139 -1.551112 2.342971 -0.020047 -0.001512 -0.004412
3 O -1.961558 -0.387822 4.388024 0.006211 -0.006834 0.001059
4 H -2.328758 -1.618946 5.736964 -0.000434 0.002317 0.005378
5 C -0.162796 -0.172016 0.444502 0.015272 0.008800 -0.012776
6 N -0.929242 2.406345 0.270885 -0.004393 0.012225 -0.005034
7 N 0.072006 3.172566 -1.687715 -0.003505 -0.007361 0.009629
8 H -0.170820 5.012798 -2.266761 0.000717 -0.003201 0.001579
9 C 1.599757 1.195871 -3.133116 -0.003496 0.003561 0.002696
10 O 2.702787 1.475474 -5.014049 0.000474 -0.003790 0.001677
11 N 1.257006 -0.883300 -1.527051 0.006519 -0.005445 -0.004890
12 H 2.084201 -2.583925 -1.861022 -0.001331 0.001726 -0.000991
13 H -1.531394 -5.118326 2.045313 -0.001334 0.000441 -0.002704
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.32 |
----------------------------------------
| WALL | 0.03 | 28.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -522.55026550 -5.5D-03 0.01340 0.00306 0.06640 0.19630 1161.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.35405 0.00252
2 Stretch 1 13 0.98592 0.00153
3 Stretch 2 3 1.33065 0.00111
4 Stretch 2 5 1.33208 0.01340
5 Stretch 3 4 0.98577 0.00245
6 Stretch 5 6 1.42638 0.00356
7 Stretch 5 11 1.33964 -0.00003
8 Stretch 6 7 1.23262 -0.01019
9 Stretch 7 8 1.02894 -0.00359
10 Stretch 7 9 1.52735 0.00225
11 Stretch 9 10 1.16332 -0.00168
12 Stretch 9 11 1.40206 -0.00607
13 Stretch 11 12 1.01623 -0.00193
14 Bend 1 2 3 117.04569 -0.00311
15 Bend 1 2 5 118.66896 0.00122
16 Bend 2 1 13 108.36562 -0.00173
17 Bend 2 3 4 110.65575 0.00499
18 Bend 2 5 6 118.01394 -0.00211
19 Bend 2 5 11 129.52860 0.00063
20 Bend 3 2 5 119.18822 0.00061
21 Bend 5 6 7 104.27584 -0.00339
22 Bend 5 11 9 108.91413 -0.00359
23 Bend 5 11 12 128.74304 0.00226
24 Bend 6 5 11 112.21425 0.00145
25 Bend 6 7 8 120.53387 -0.00202
26 Bend 6 7 9 115.04481 0.00373
27 Bend 7 9 10 127.36987 0.00133
28 Bend 7 9 11 99.52045 0.00178
29 Bend 8 7 9 124.41196 -0.00171
30 Bend 9 11 12 122.26210 0.00133
31 Bend 10 9 11 133.10734 -0.00311
32 Torsion 1 2 3 4 -16.86650 -0.00059
33 Torsion 1 2 5 6 -175.03204 0.00141
34 Torsion 1 2 5 11 11.12382 0.00169
35 Torsion 2 5 6 7 -176.71418 -0.00019
36 Torsion 2 5 11 9 175.70549 -0.00012
37 Torsion 2 5 11 12 -7.55029 -0.00008
38 Torsion 3 2 1 13 101.00316 0.00236
39 Torsion 3 2 5 6 -20.99914 -0.00248
40 Torsion 3 2 5 11 165.15671 -0.00220
41 Torsion 4 3 2 5 -171.31342 0.00215
42 Torsion 5 2 1 13 -104.41313 -0.00052
43 Torsion 5 6 7 8 -179.69913 0.00026
44 Torsion 5 6 7 9 1.36611 0.00029
45 Torsion 5 11 9 7 -0.68808 -0.00017
46 Torsion 5 11 9 10 178.76698 -0.00018
47 Torsion 6 5 11 9 1.57477 0.00032
48 Torsion 6 5 11 12 178.31899 0.00036
49 Torsion 6 7 9 10 179.99764 -0.00014
50 Torsion 6 7 9 11 -0.50297 -0.00017
51 Torsion 7 6 5 11 -1.83987 -0.00043
52 Torsion 7 9 11 12 -177.68532 -0.00026
53 Torsion 8 7 9 10 1.10980 -0.00010
54 Torsion 8 7 9 11 -179.39080 -0.00014
55 Torsion 10 9 11 12 1.76974 -0.00026
Restricting large step in mode 1 eval= 1.1D-02 step=-4.6D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1163.2
Time prior to 1st pass: 1163.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5482389148 -9.92D+02 1.27D-03 2.48D-02 1176.9
d= 0,ls=0.0,diis 2 -522.5522041333 -3.97D-03 2.13D-04 1.44D-03 1190.2
d= 0,ls=0.0,diis 3 -522.5515424296 6.62D-04 1.79D-04 6.94D-03 1203.6
d= 0,ls=0.0,diis 4 -522.5523453490 -8.03D-04 4.89D-05 2.89D-04 1217.0
d= 0,ls=0.0,diis 5 -522.5523768338 -3.15D-05 1.52D-05 4.72D-05 1230.3
d= 0,ls=0.0,diis 6 -522.5523811197 -4.29D-06 4.08D-06 2.72D-06 1243.8
d= 0,ls=0.0,diis 7 -522.5523813227 -2.03D-07 1.80D-06 6.50D-07 1257.1
Total DFT energy = -522.552381322708
One electron energy = -1615.789852445117
Coulomb energy = 689.050856588192
Exchange-Corr. energy = -65.105610562946
Nuclear repulsion energy = 469.292225097163
Numeric. integr. density = 66.000009447406
Total iterative time = 93.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961831D+01
MO Center= -1.1D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551329 1 O s 2 0.469660 1 O s
41 -0.029928 2 N s 14 0.027730 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961698D+01
MO Center= -1.0D+00, -2.0D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551324 3 O s 56 0.469647 3 O s
68 0.029343 3 O s 41 -0.028791 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954168D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495120D+01
MO Center= -5.3D-01, -8.1D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557506 2 N s 29 0.465560 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487853D+01
MO Center= 3.8D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557305 7 N s 147 0.465630 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485723D+01
MO Center= -4.7D-01, 1.3D+00, 1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465703 6 N s
128 -0.031008 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480398D+01
MO Center= 6.7D-01, -4.7D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075264D+01
MO Center= -6.9D-02, -9.3D-02, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563006 5 C s 93 0.462927 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073706D+01
MO Center= 8.4D-01, 6.2D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563069 9 C s 184 0.462865 9 C s
Vector 10 Occ=2.000000D+00 E=-1.632388D+00
MO Center= -5.4D-01, -9.2D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.364255 2 N s 60 0.276493 3 O s
6 0.265260 1 O s 41 0.240321 2 N s
64 0.219272 3 O s 10 0.206055 1 O s
68 -0.167807 3 O s 37 0.165008 2 N s
29 -0.130200 2 N s 14 -0.120085 1 O s
Vector 11 Occ=2.000000D+00 E=-1.569972D+00
MO Center= -2.0D-02, 1.0D+00, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.332129 7 N s 124 0.309513 6 N s
128 0.175501 6 N s 155 0.175475 7 N s
188 0.135593 9 C s 242 0.126842 11 N s
97 0.125704 5 C s 246 0.122643 11 N s
147 -0.120290 7 N s 120 -0.112374 6 N s
Vector 12 Occ=2.000000D+00 E=-1.493253D+00
MO Center= -3.5D-01, -8.9D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.353965 1 O s 60 -0.344659 3 O s
10 0.293100 1 O s 64 -0.278467 3 O s
215 0.173172 10 O s 68 0.169714 3 O s
14 -0.140564 1 O s 2 -0.122140 1 O s
56 0.118487 3 O s 219 0.114202 10 O s
Vector 13 Occ=2.000000D+00 E=-1.489201D+00
MO Center= 8.4D-01, 4.8D-01, -1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.429950 10 O s 219 0.298378 10 O s
188 0.244747 9 C s 60 0.156143 3 O s
211 -0.149458 10 O s 6 -0.139523 1 O s
64 0.131802 3 O s 10 -0.119068 1 O s
124 -0.109666 6 N s 218 0.097968 10 O pz
Vector 14 Occ=2.000000D+00 E=-1.404704D+00
MO Center= 3.2D-01, -4.6D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.383492 11 N s 246 0.255620 11 N s
97 0.237520 5 C s 151 -0.196262 7 N s
238 -0.140487 11 N s 6 -0.118965 1 O s
124 -0.108897 6 N s 215 -0.102085 10 O s
10 -0.100910 1 O s 93 -0.088832 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320338D+00
MO Center= -2.1D-01, -4.0D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.251138 2 N s 97 0.218406 5 C s
37 0.208590 2 N s 242 -0.205555 11 N s
60 -0.200578 3 O s 246 -0.178917 11 N s
6 -0.170566 1 O s 64 -0.171062 3 O s
10 -0.146523 1 O s 41 -0.142074 2 N s
Vector 16 Occ=2.000000D+00 E=-1.212469D+00
MO Center= -9.9D-02, 8.7D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.307441 7 N s 124 -0.269658 6 N s
155 0.270483 7 N s 128 -0.260364 6 N s
33 0.187281 2 N s 37 0.131758 2 N s
132 0.130842 6 N s 41 -0.128424 2 N s
196 0.127471 9 C s 159 -0.126790 7 N s
Vector 17 Occ=2.000000D+00 E=-1.111562D+00
MO Center= 2.9D-01, 4.7D-01, -6.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.334479 7 N s 132 -0.263494 6 N s
188 -0.219753 9 C s 196 -0.188736 9 C s
242 0.154366 11 N s 244 -0.152896 11 N py
154 0.133279 7 N pz 126 0.131853 6 N py
192 -0.129977 9 C s 105 0.127196 5 C s
Vector 18 Occ=2.000000D+00 E=-1.088071D+00
MO Center= -1.5D-01, -2.8D-01, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.237539 5 C s 33 -0.175460 2 N s
36 -0.144209 2 N pz 60 0.144483 3 O s
245 0.140508 11 N pz 63 0.135566 3 O pz
64 0.135748 3 O s 37 -0.131558 2 N s
8 -0.122623 1 O py 155 0.111909 7 N s
Vector 19 Occ=2.000000D+00 E=-1.062680D+00
MO Center= -2.2D-01, -1.0D+00, 8.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224220 1 O py 35 -0.194530 2 N py
4 0.150223 1 O py 159 -0.133882 7 N s
12 0.128753 1 O py 31 -0.127781 2 N py
63 0.126897 3 O pz 275 -0.115422 13 H s
274 -0.100363 13 H s 6 -0.098877 1 O s
Vector 20 Occ=2.000000D+00 E=-1.013870D+00
MO Center= -2.1D-01, -2.9D-01, 7.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.206521 2 N pz 63 -0.203188 3 O pz
245 0.179122 11 N pz 100 -0.157850 5 C pz
188 -0.153743 9 C s 32 0.137880 2 N pz
59 -0.136089 3 O pz 132 0.123089 6 N s
241 0.120144 11 N pz 67 -0.117104 3 O pz
Vector 21 Occ=2.000000D+00 E=-9.834116D-01
MO Center= -1.6D-01, 4.3D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.180844 6 N pz 153 0.162445 7 N py
99 0.154398 5 C py 128 0.138307 6 N s
154 -0.131130 7 N pz 123 0.124391 6 N pz
174 0.124880 8 H s 126 -0.122927 6 N py
149 0.113354 7 N py 34 0.106648 2 N px
Vector 22 Occ=2.000000D+00 E=-9.654475D-01
MO Center= -3.1D-01, -2.3D-01, 6.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.195994 7 N s 34 0.190960 2 N px
10 0.155189 1 O s 37 -0.151892 2 N s
35 0.141971 2 N py 132 -0.134784 6 N s
30 0.126213 2 N px 98 0.124666 5 C px
7 0.121663 1 O px 38 0.115928 2 N px
Vector 23 Occ=2.000000D+00 E=-9.440015D-01
MO Center= 5.6D-01, 2.6D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258929 11 N py 153 0.198632 7 N py
159 0.197728 7 N s 265 -0.186820 12 H s
190 -0.183891 9 C py 240 0.176240 11 N py
132 -0.147269 6 N s 149 0.132349 7 N py
264 -0.131992 12 H s 186 -0.125446 9 C py
Vector 24 Occ=2.000000D+00 E=-9.181563D-01
MO Center= -7.0D-03, 3.5D-01, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.188715 7 N px 10 -0.151259 1 O s
125 0.150870 6 N px 7 -0.135838 1 O px
156 0.133455 7 N px 159 -0.129792 7 N s
148 0.122146 7 N px 189 0.109955 9 C px
154 0.106060 7 N pz 34 -0.104972 2 N px
Vector 25 Occ=2.000000D+00 E=-8.570347D-01
MO Center= 1.3D+00, 7.4D-01, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.427233 10 O s 215 0.291935 10 O s
218 -0.287037 10 O pz 188 -0.222116 9 C s
214 -0.207558 10 O pz 192 -0.180935 9 C s
216 0.165531 10 O px 191 0.159747 9 C pz
222 -0.149966 10 O pz 105 0.121775 5 C s
Vector 26 Occ=2.000000D+00 E=-8.532662D-01
MO Center= -7.7D-01, -4.3D-01, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.294013 3 O py 64 0.294314 3 O s
159 0.288015 7 N s 132 -0.265379 6 N s
66 0.209773 3 O py 58 0.204643 3 O py
60 0.194386 3 O s 83 -0.141193 4 H s
8 0.120579 1 O py 9 -0.115210 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.224543D-01
MO Center= 5.3D-01, 3.8D-01, -9.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185385 10 O px 189 0.179224 9 C px
220 0.141618 10 O px 125 -0.138169 6 N px
243 0.132647 11 N px 212 0.124680 10 O px
185 0.120341 9 C px 218 0.116754 10 O pz
152 -0.113208 7 N px 7 0.107039 1 O px
Vector 28 Occ=2.000000D+00 E=-8.185610D-01
MO Center= -2.2D-01, -8.8D-01, 1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.251338 1 O px 10 0.231028 1 O s
11 0.186174 1 O px 3 0.174035 1 O px
61 -0.164773 3 O px 6 0.151933 1 O s
65 -0.136603 3 O px 275 -0.120503 13 H s
9 0.117276 1 O pz 34 -0.113812 2 N px
Vector 29 Occ=2.000000D+00 E=-7.897859D-01
MO Center= -8.4D-02, 1.1D+00, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390378 6 N s 124 0.230082 6 N s
126 0.206378 6 N py 217 0.169752 10 O py
127 0.165452 6 N pz 125 -0.164529 6 N px
155 -0.156049 7 N s 130 0.152486 6 N py
122 0.139826 6 N py 221 0.128008 10 O py
Vector 30 Occ=2.000000D+00 E=-7.766634D-01
MO Center= 2.3D-01, 5.5D-02, -2.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.195645 3 O px 243 -0.177278 11 N px
65 0.168388 3 O px 98 -0.159977 5 C px
216 0.158588 10 O px 247 -0.139620 11 N px
57 0.132981 3 O px 220 0.120720 10 O px
239 -0.115520 11 N px 102 -0.108956 5 C px
Vector 31 Occ=2.000000D+00 E=-7.655873D-01
MO Center= -2.9D-01, -1.6D+00, 1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.374980 1 O pz 13 0.337101 1 O pz
5 0.257861 1 O pz 62 0.169048 3 O py
159 0.166949 7 N s 41 0.164721 2 N s
132 -0.161903 6 N s 7 -0.154476 1 O px
196 -0.141699 9 C s 66 0.137623 3 O py
Vector 32 Occ=2.000000D+00 E=-7.056024D-01
MO Center= 9.0D-01, 8.3D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.351677 10 O py 221 0.284015 10 O py
213 0.241977 10 O py 159 -0.187098 7 N s
128 -0.167601 6 N s 41 0.126237 2 N s
216 -0.124121 10 O px 127 -0.109526 6 N pz
154 0.100245 7 N pz 134 0.097857 6 N py
Vector 33 Occ=2.000000D+00 E=-6.760967D-01
MO Center= -7.4D-02, -2.7D-01, 4.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.240212 3 O px 65 0.222633 3 O px
34 -0.195129 2 N px 243 0.181139 11 N px
57 0.164916 3 O px 247 0.164807 11 N px
38 -0.163182 2 N px 159 0.148444 7 N s
216 -0.138822 10 O px 30 -0.128583 2 N px
Vector 34 Occ=0.000000D+00 E=-5.661833D-01
MO Center= -1.7D-01, 7.1D-01, -4.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.231382 6 N px 156 -0.226620 7 N px
125 0.222606 6 N px 152 -0.214574 7 N px
34 -0.201124 2 N px 38 -0.187741 2 N px
121 0.146451 6 N px 148 -0.139887 7 N px
127 0.136867 6 N pz 131 0.136505 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.150708D-01
MO Center= -1.2D-01, 2.3D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.378897 5 C px 41 0.355947 2 N s
98 0.291519 5 C px 129 -0.272495 6 N px
104 0.269814 5 C pz 38 -0.251208 2 N px
125 -0.216376 6 N px 68 -0.199828 3 O s
34 -0.193224 2 N px 94 0.184968 5 C px
Vector 36 Occ=0.000000D+00 E=-3.701737D-01
MO Center= 7.8D-01, 4.7D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.490632 9 C px 189 0.322041 9 C px
195 0.268608 9 C pz 247 -0.248051 11 N px
220 -0.245858 10 O px 216 -0.209918 10 O px
185 0.205431 9 C px 191 0.192434 9 C pz
102 0.174246 5 C px 68 0.172728 3 O s
Vector 37 Occ=0.000000D+00 E=-3.561319D-01
MO Center= -4.6D-01, -1.6D+00, 7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.851184 2 N s 14 0.819312 1 O s
10 0.581391 1 O s 276 -0.488175 13 H s
37 -0.382676 2 N s 43 0.307286 2 N py
39 0.280817 2 N py 6 0.268676 1 O s
246 0.260010 11 N s 155 0.226347 7 N s
Vector 38 Occ=0.000000D+00 E=-3.401553D-01
MO Center= -5.3D-01, -5.6D-01, 1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.784426 6 N s 68 0.696264 3 O s
84 -0.455675 4 H s 41 -0.434459 2 N s
64 0.420507 3 O s 128 0.418433 6 N s
103 -0.271596 5 C py 159 -0.261384 7 N s
162 -0.254772 7 N pz 266 -0.246308 12 H s
Vector 39 Occ=0.000000D+00 E=-3.248698D-01
MO Center= 1.5D-01, 1.2D-01, -2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.902484 2 N s 196 -0.814371 9 C s
155 0.576035 7 N s 132 0.555834 6 N s
246 0.553980 11 N s 37 0.526434 2 N s
192 -0.493457 9 C s 14 -0.418212 1 O s
266 -0.365363 12 H s 68 -0.346801 3 O s
Vector 40 Occ=0.000000D+00 E=-3.070725D-01
MO Center= -4.5D-01, -1.4D-01, 4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.166925 2 N s 37 0.853538 2 N s
105 -0.754107 5 C s 175 0.494777 8 H s
132 -0.411883 6 N s 43 0.401912 2 N py
155 -0.388746 7 N s 108 -0.383572 5 C pz
33 0.367351 2 N s 196 -0.341008 9 C s
Vector 41 Occ=0.000000D+00 E=-2.925788D-01
MO Center= -2.0D-01, 7.3D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.080654 6 N s 159 -1.073187 7 N s
175 0.624592 8 H s 41 -0.590616 2 N s
84 0.573950 4 H s 196 0.426035 9 C s
105 -0.374120 5 C s 266 -0.374546 12 H s
176 0.367247 8 H s 155 -0.332950 7 N s
Vector 42 Occ=0.000000D+00 E=-2.782318D-01
MO Center= -5.3D-02, -3.1D-01, 7.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.205225 6 N s 105 -1.075707 5 C s
159 -1.074762 7 N s 41 -0.633360 2 N s
192 0.575244 9 C s 14 0.519939 1 O s
266 0.516172 12 H s 37 -0.467917 2 N s
44 0.412082 2 N pz 84 0.384089 4 H s
Vector 43 Occ=0.000000D+00 E=-2.639949D-01
MO Center= -1.2D-01, -1.1D+00, 7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.699880 6 N s 276 -0.674336 13 H s
84 0.640961 4 H s 196 -0.613109 9 C s
68 -0.507463 3 O s 14 0.447522 1 O s
266 0.430231 12 H s 267 0.431838 12 H s
246 -0.401565 11 N s 85 0.397531 4 H s
Vector 44 Occ=0.000000D+00 E=-2.452157D-01
MO Center= 2.5D-01, 2.2D-01, -7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.788444 9 C s 105 -1.117414 5 C s
192 0.908644 9 C s 132 -0.866360 6 N s
108 0.681918 5 C pz 250 0.646187 11 N s
253 0.607749 11 N pz 162 0.584574 7 N pz
41 -0.537000 2 N s 199 0.412908 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.381137D-01
MO Center= 1.6D-01, 5.5D-01, -3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.000164 9 C s 108 -0.852219 5 C pz
68 -0.788172 3 O s 105 -0.740398 5 C s
41 0.721802 2 N s 192 0.593633 9 C s
14 0.533855 1 O s 84 0.435279 4 H s
276 -0.411150 13 H s 44 0.381940 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.280832D-01
MO Center= 1.8D-01, 4.2D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.668057 6 N s 106 0.925773 5 C px
108 -0.896201 5 C pz 159 -0.878020 7 N s
41 0.858710 2 N s 276 0.825806 13 H s
162 -0.670980 7 N pz 223 -0.544417 10 O s
196 -0.506818 9 C s 160 0.481087 7 N px
Vector 47 Occ=0.000000D+00 E=-2.134298D-01
MO Center= 1.3D-01, -5.4D-01, 8.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.950134 2 N s 159 -1.886947 7 N s
107 1.648407 5 C py 196 -1.331542 9 C s
101 1.222279 5 C s 14 -1.182126 1 O s
132 1.095287 6 N s 135 -1.046061 6 N pz
108 -0.883181 5 C pz 134 0.811145 6 N py
Vector 48 Occ=0.000000D+00 E=-1.932061D-01
MO Center= 6.0D-02, -2.8D-02, 2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.905411 6 N s 159 -6.589026 7 N s
162 -2.347562 7 N pz 135 -1.874997 6 N pz
107 -1.591453 5 C py 105 1.492547 5 C s
108 1.191023 5 C pz 252 1.026562 11 N py
14 -0.949479 1 O s 161 0.946317 7 N py
Vector 49 Occ=0.000000D+00 E=-1.897744D-01
MO Center= -2.0D-01, 4.9D-02, 5.3D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.252196 7 N s 106 0.996113 5 C px
197 -0.838815 9 C px 160 -0.729965 7 N px
132 -0.667421 6 N s 68 0.638961 3 O s
14 -0.629878 1 O s 134 -0.557782 6 N py
105 -0.524359 5 C s 42 0.490006 2 N px
Vector 50 Occ=0.000000D+00 E=-1.818052D-01
MO Center= -1.6D-01, 4.4D-02, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.162081 6 N s 159 -2.730251 7 N s
105 1.290626 5 C s 253 -1.264814 11 N pz
107 -1.195976 5 C py 44 -0.913667 2 N pz
161 0.917571 7 N py 68 0.862686 3 O s
160 0.747289 7 N px 42 0.690915 2 N px
Vector 51 Occ=0.000000D+00 E=-1.742928D-01
MO Center= 2.2D-03, 5.6D-01, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.102081 6 N s 159 -2.825592 7 N s
108 -1.987013 5 C pz 41 1.814240 2 N s
250 -1.519682 11 N s 68 -1.494264 3 O s
199 1.023885 9 C pz 161 0.950010 7 N py
44 0.934211 2 N pz 84 0.888471 4 H s
Vector 52 Occ=0.000000D+00 E=-1.617921D-01
MO Center= 8.3D-01, 5.4D-02, -1.3D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.503457 9 C s 41 -2.875256 2 N s
198 -1.856419 9 C py 108 1.813647 5 C pz
68 1.321463 3 O s 252 1.177526 11 N py
101 -1.117528 5 C s 161 0.997167 7 N py
132 -0.904997 6 N s 199 0.782537 9 C pz
Vector 53 Occ=0.000000D+00 E=-1.549666D-01
MO Center= -2.8D-01, -6.7D-02, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.277979 2 N s 108 -3.246788 5 C pz
159 3.144022 7 N s 196 -2.561615 9 C s
68 -2.530245 3 O s 106 1.941877 5 C px
132 -1.751090 6 N s 14 -1.278767 1 O s
135 1.212284 6 N pz 44 1.142273 2 N pz
Vector 54 Occ=0.000000D+00 E=-1.505127D-01
MO Center= -6.3D-02, -8.5D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.434977 9 C s 252 -1.877400 11 N py
41 1.618484 2 N s 14 -1.542145 1 O s
107 1.490857 5 C py 43 -1.373839 2 N py
44 1.117758 2 N pz 250 -1.031022 11 N s
68 -0.886900 3 O s 108 0.833010 5 C pz
Vector 55 Occ=0.000000D+00 E=-1.405270D-01
MO Center= -4.7D-01, -1.5D-01, 1.3D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.050565 2 N s 196 -2.691754 9 C s
44 2.587792 2 N pz 68 -2.547985 3 O s
199 -1.800400 9 C pz 105 1.744641 5 C s
250 1.308323 11 N s 85 -1.256656 4 H s
276 -1.025844 13 H s 84 0.952125 4 H s
Vector 56 Occ=0.000000D+00 E=-1.337502D-01
MO Center= -1.7D-01, -4.0D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.689165 7 N s 132 -6.745317 6 N s
68 2.946001 3 O s 162 2.413635 7 N pz
135 2.275033 6 N pz 41 -2.231758 2 N s
107 -2.043877 5 C py 44 -2.030240 2 N pz
42 1.909680 2 N px 43 -1.728831 2 N py
Vector 57 Occ=0.000000D+00 E=-1.212845D-01
MO Center= -4.0D-01, 5.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.057622 9 C s 107 -2.587202 5 C py
176 2.024019 8 H s 41 -1.969422 2 N s
250 -1.752899 11 N s 161 -1.694573 7 N py
267 -1.687837 12 H s 134 1.448589 6 N py
42 -1.325201 2 N px 198 -1.082405 9 C py
Vector 58 Occ=0.000000D+00 E=-1.191738D-01
MO Center= 3.6D-01, -5.6D-01, 5.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.563530 9 C s 105 -2.374666 5 C s
250 -2.289336 11 N s 267 -2.129433 12 H s
159 1.889360 7 N s 134 -1.574801 6 N py
68 1.242676 3 O s 162 1.177397 7 N pz
84 -1.069226 4 H s 107 -1.036672 5 C py
Vector 59 Occ=0.000000D+00 E=-1.118774D-01
MO Center= 8.0D-01, 3.1D-01, -7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.684003 5 C s 196 -5.346546 9 C s
108 -4.109058 5 C pz 199 -2.789127 9 C pz
197 2.300649 9 C px 14 2.197436 1 O s
106 2.132160 5 C px 267 -2.084883 12 H s
43 1.900436 2 N py 250 -1.508057 11 N s
Vector 60 Occ=0.000000D+00 E=-1.104248D-01
MO Center= -5.5D-02, 5.0D-01, -5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.283925 12 H s 250 -2.256087 11 N s
132 2.075305 6 N s 196 -1.645091 9 C s
133 1.569761 6 N px 105 -1.512519 5 C s
135 -1.346279 6 N pz 134 -1.296554 6 N py
14 -1.233502 1 O s 43 -1.138080 2 N py
Vector 61 Occ=0.000000D+00 E=-1.033791D-01
MO Center= 1.0D-01, 8.1D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.184389 9 C s 159 8.095773 7 N s
132 -6.750817 6 N s 108 -5.241749 5 C pz
105 5.042530 5 C s 199 -4.293424 9 C pz
41 4.144955 2 N s 106 2.559485 5 C px
107 2.517648 5 C py 162 2.398920 7 N pz
Vector 62 Occ=0.000000D+00 E=-9.861558D-02
MO Center= -5.7D-01, 1.4D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.765483 5 C s 196 -3.735587 9 C s
250 -2.789353 11 N s 41 -2.445920 2 N s
159 -1.905141 7 N s 199 -1.871388 9 C pz
134 1.844338 6 N py 135 -1.731697 6 N pz
108 -1.578144 5 C pz 267 -1.291419 12 H s
Vector 63 Occ=0.000000D+00 E=-8.965334D-02
MO Center= -6.4D-02, 6.0D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.727973 9 C s 105 -6.615183 5 C s
108 4.891420 5 C pz 41 -4.413665 2 N s
107 -3.392512 5 C py 199 3.269753 9 C pz
43 -2.747224 2 N py 160 -2.717936 7 N px
176 -2.274435 8 H s 68 2.258079 3 O s
Vector 64 Occ=0.000000D+00 E=-8.301398D-02
MO Center= -6.3D-01, -1.0D+00, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.821190 6 N s 196 -6.351143 9 C s
107 5.798760 5 C py 41 5.430295 2 N s
43 -5.089092 2 N py 159 -4.402991 7 N s
162 -3.421296 7 N pz 250 3.051860 11 N s
14 -3.008289 1 O s 108 -2.217071 5 C pz
Vector 65 Occ=0.000000D+00 E=-7.714507D-02
MO Center= -8.2D-02, -1.3D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.022443 6 N s 43 3.723347 2 N py
159 3.245938 7 N s 106 2.816423 5 C px
14 2.709315 1 O s 251 -2.086532 11 N px
68 -1.955356 3 O s 42 -1.759206 2 N px
133 -1.525827 6 N px 108 1.448875 5 C pz
Vector 66 Occ=0.000000D+00 E=-6.001317D-02
MO Center= 3.1D-01, -7.9D-01, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.021714 7 N s 132 -6.523804 6 N s
105 -5.338246 5 C s 196 4.272600 9 C s
135 3.815867 6 N pz 108 3.646231 5 C pz
107 -3.344336 5 C py 267 -2.470832 12 H s
160 -2.353060 7 N px 68 2.262058 3 O s
Vector 67 Occ=0.000000D+00 E=-5.693225D-02
MO Center= -6.7D-02, -2.2D-01, -8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.884095 9 C s 159 -5.953154 7 N s
250 -5.205727 11 N s 41 -4.031184 2 N s
44 3.333068 2 N pz 253 3.343825 11 N pz
198 -2.640607 9 C py 101 2.459825 5 C s
252 -2.444716 11 N py 106 -2.188653 5 C px
Vector 68 Occ=0.000000D+00 E=-5.479301D-02
MO Center= 6.8D-01, -7.8D-01, 9.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.069925 2 N s 105 -8.375146 5 C s
159 7.605546 7 N s 250 5.556311 11 N s
68 -5.072520 3 O s 44 4.844448 2 N pz
132 -4.802757 6 N s 253 3.166320 11 N pz
108 -3.119775 5 C pz 43 3.024439 2 N py
Vector 69 Occ=0.000000D+00 E=-4.292608D-02
MO Center= 1.1D-01, 1.8D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.792424 5 C s 196 -5.593614 9 C s
41 -4.866514 2 N s 132 3.971043 6 N s
161 3.474093 7 N py 175 -2.926848 8 H s
253 -2.458508 11 N pz 162 -2.286509 7 N pz
267 -2.201664 12 H s 108 -2.186361 5 C pz
Vector 70 Occ=0.000000D+00 E=-3.549248D-02
MO Center= -3.2D-01, -3.4D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.389657 7 N s 132 -11.941530 6 N s
105 -6.556473 5 C s 196 5.922871 9 C s
135 5.027851 6 N pz 44 -4.514065 2 N pz
250 -4.268104 11 N s 134 -3.846973 6 N py
162 3.737390 7 N pz 133 -3.427448 6 N px
Vector 71 Occ=0.000000D+00 E=-3.284820D-02
MO Center= -3.4D-01, -1.6D-01, 6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.633830 5 C s 196 -8.539227 9 C s
159 6.379471 7 N s 132 -4.241551 6 N s
108 -3.663746 5 C pz 43 -3.321577 2 N py
253 -3.053378 11 N pz 14 -2.468933 1 O s
135 2.413507 6 N pz 101 2.168033 5 C s
Vector 72 Occ=0.000000D+00 E=-2.572338D-02
MO Center= 4.5D-02, 1.5D-02, 9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.282393 2 N s 250 -8.636913 11 N s
105 -5.838225 5 C s 108 -5.654898 5 C pz
132 -3.988246 6 N s 107 3.807597 5 C py
44 -3.773868 2 N pz 42 3.450559 2 N px
196 3.387379 9 C s 14 -3.357059 1 O s
Vector 73 Occ=0.000000D+00 E=-2.054978D-02
MO Center= 6.0D-01, 2.9D-01, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.593656 2 N s 132 -9.550756 6 N s
198 5.632959 9 C py 108 -5.363576 5 C pz
250 5.171566 11 N s 162 4.692735 7 N pz
252 -4.528444 11 N py 266 -3.812896 12 H s
107 3.677219 5 C py 68 -3.472906 3 O s
Vector 74 Occ=0.000000D+00 E=-3.587121D-03
MO Center= -3.8D-01, -1.3D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -9.447610 5 C pz 196 -9.411238 9 C s
105 8.713566 5 C s 106 7.068851 5 C px
44 6.907227 2 N pz 250 -6.596743 11 N s
42 -5.383976 2 N px 68 -5.392514 3 O s
159 4.087970 7 N s 135 3.216213 6 N pz
Vector 75 Occ=0.000000D+00 E= 5.251090D-03
MO Center= -1.9D-01, 2.7D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.103039 11 N s 108 -10.759806 5 C pz
105 10.191522 5 C s 41 9.184482 2 N s
196 -8.362765 9 C s 106 7.195495 5 C px
43 6.016614 2 N py 68 -5.601428 3 O s
132 5.546878 6 N s 42 -4.133706 2 N px
Vector 76 Occ=0.000000D+00 E= 1.672120D-02
MO Center= 3.9D-03, -5.5D-01, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.083775 7 N s 132 -21.320353 6 N s
135 8.481210 6 N pz 162 7.241591 7 N pz
250 -6.185528 11 N s 276 -5.813574 13 H s
42 5.352298 2 N px 107 -5.137428 5 C py
134 -4.697268 6 N py 15 -4.447547 1 O px
Vector 77 Occ=0.000000D+00 E= 2.338494D-02
MO Center= 5.8D-01, 2.9D-01, -6.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.605752 2 N s 159 -11.699409 7 N s
196 -10.901594 9 C s 107 7.205571 5 C py
105 5.923568 5 C s 108 -5.441760 5 C pz
14 -5.107407 1 O s 132 4.948840 6 N s
43 -4.418843 2 N py 106 4.282817 5 C px
Vector 78 Occ=0.000000D+00 E= 2.809648D-02
MO Center= 3.7D-01, 7.0D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 27.761631 6 N s 196 22.676821 9 C s
159 -21.233860 7 N s 41 -16.980062 2 N s
105 -16.760208 5 C s 108 15.743676 5 C pz
107 -9.337137 5 C py 135 -6.938859 6 N pz
106 -5.004187 5 C px 199 3.974560 9 C pz
Vector 79 Occ=0.000000D+00 E= 3.801303D-02
MO Center= 8.4D-02, 1.7D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.098843 11 N py 108 -4.984026 5 C pz
134 -4.948828 6 N py 107 4.894044 5 C py
266 -4.685033 12 H s 43 -4.434480 2 N py
41 4.368511 2 N s 14 -2.892685 1 O s
106 2.541156 5 C px 196 -2.497726 9 C s
Vector 80 Occ=0.000000D+00 E= 4.686564D-02
MO Center= -1.0D-01, 5.6D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -35.779117 7 N s 132 34.551044 6 N s
41 15.847055 2 N s 196 -9.866756 9 C s
135 -9.697788 6 N pz 162 -9.056589 7 N pz
108 -8.413081 5 C pz 105 8.258335 5 C s
44 5.591717 2 N pz 250 -5.567576 11 N s
Vector 81 Occ=0.000000D+00 E= 6.702448D-02
MO Center= 5.6D-02, 8.1D-01, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.893976 7 N s 196 -6.822475 9 C s
105 6.678397 5 C s 161 -6.087073 7 N py
41 6.010872 2 N s 250 -5.303648 11 N s
223 -5.120452 10 O s 252 -4.932520 11 N py
108 -4.292058 5 C pz 134 3.716801 6 N py
Vector 82 Occ=0.000000D+00 E= 7.545816D-02
MO Center= 3.8D-01, 1.2D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.322137 7 N s 132 -11.332768 6 N s
250 -10.026488 11 N s 161 -8.158274 7 N py
162 5.970091 7 N pz 175 4.477535 8 H s
68 4.281052 3 O s 44 -4.241329 2 N pz
252 -4.002064 11 N py 176 3.405323 8 H s
Vector 83 Occ=0.000000D+00 E= 8.422050D-02
MO Center= 8.7D-01, 4.8D-01, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.188880 7 N s 132 23.957941 6 N s
196 10.366051 9 C s 105 -9.935148 5 C s
14 8.616564 1 O s 162 -6.871781 7 N pz
135 -6.831691 6 N pz 41 -6.341176 2 N s
199 6.212790 9 C pz 43 5.203373 2 N py
Vector 84 Occ=0.000000D+00 E= 8.683607D-02
MO Center= 9.3D-01, 2.7D-01, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 22.931871 5 C s 196 -22.234041 9 C s
159 21.892251 7 N s 132 -21.749041 6 N s
108 -10.799480 5 C pz 199 -9.501369 9 C pz
107 6.725790 5 C py 197 5.577959 9 C px
14 5.130862 1 O s 135 5.148486 6 N pz
Vector 85 Occ=0.000000D+00 E= 9.129655D-02
MO Center= 6.5D-01, 3.6D-02, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -18.636110 9 C s 105 18.361516 5 C s
132 -13.253661 6 N s 68 -12.101376 3 O s
43 11.902642 2 N py 14 8.935788 1 O s
108 -8.755863 5 C pz 159 8.154131 7 N s
161 -7.433047 7 N py 199 -6.456016 9 C pz
Vector 86 Occ=0.000000D+00 E= 9.509095D-02
MO Center= -1.1D-01, -5.7D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.339188 2 N s 68 -11.596517 3 O s
14 -11.004291 1 O s 105 -9.253540 5 C s
252 -7.670796 11 N py 196 7.019255 9 C s
84 5.115213 4 H s 70 4.606113 3 O py
161 -4.562954 7 N py 44 4.484768 2 N pz
Vector 87 Occ=0.000000D+00 E= 1.126341D-01
MO Center= 2.0D-02, 9.4D-02, -6.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.406324 3 O s 41 8.153470 2 N s
132 -7.167218 6 N s 159 4.456778 7 N s
135 3.343081 6 N pz 250 3.249441 11 N s
44 3.232301 2 N pz 105 -3.235691 5 C s
252 3.112019 11 N py 14 -3.045270 1 O s
Vector 88 Occ=0.000000D+00 E= 1.407900D-01
MO Center= -2.5D-01, 9.6D-02, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 52.783133 7 N s 132 -44.252767 6 N s
135 21.107528 6 N pz 134 -14.944960 6 N py
14 -14.154715 1 O s 162 13.679858 7 N pz
196 -13.675009 9 C s 43 -11.046359 2 N py
105 10.308650 5 C s 160 -9.579703 7 N px
Vector 89 Occ=0.000000D+00 E= 1.598745D-01
MO Center= 2.0D-01, 4.5D-01, -5.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.227570 7 N s 132 -18.169827 6 N s
68 -7.224648 3 O s 196 -7.083713 9 C s
175 -5.133104 8 H s 105 4.887801 5 C s
41 4.801372 2 N s 135 4.200020 6 N pz
84 3.778717 4 H s 162 3.422660 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.673559D-01
MO Center= -4.2D-01, -2.7D-01, 9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.244554 7 N s 132 -20.890745 6 N s
68 -14.530303 3 O s 41 9.469907 2 N s
135 9.490968 6 N pz 14 8.143517 1 O s
162 5.962624 7 N pz 43 5.456117 2 N py
134 -4.499485 6 N py 276 -4.486059 13 H s
Vector 91 Occ=0.000000D+00 E= 2.035014D-01
MO Center= -5.7D-01, -1.4D+00, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.232455 7 N s 132 -10.819417 6 N s
135 5.579053 6 N pz 196 -4.579775 9 C s
250 -4.377302 11 N s 108 -3.784039 5 C pz
84 -3.616250 4 H s 43 3.353513 2 N py
105 3.353453 5 C s 101 3.296965 5 C s
Vector 92 Occ=0.000000D+00 E= 2.137721D-01
MO Center= -6.0D-01, -9.9D-01, 1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.340835 7 N s 132 -24.364438 6 N s
135 12.080418 6 N pz 84 -8.093137 4 H s
162 7.581451 7 N pz 134 -7.328186 6 N py
133 -4.965845 6 N px 71 4.536781 3 O pz
160 -4.488922 7 N px 276 -4.083051 13 H s
Vector 93 Occ=0.000000D+00 E= 2.492518D-01
MO Center= -2.2D-01, -8.4D-01, 7.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.786422 2 N s 196 -9.421019 9 C s
14 -8.699413 1 O s 105 8.665041 5 C s
43 -8.057817 2 N py 108 -7.998843 5 C pz
159 7.695187 7 N s 250 -7.373390 11 N s
132 -5.978321 6 N s 135 4.988869 6 N pz
Vector 94 Occ=0.000000D+00 E= 2.575610D-01
MO Center= 5.8D-03, -2.4D-01, 1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.701623 7 N s 41 -10.654831 2 N s
132 -8.132874 6 N s 196 -5.799243 9 C s
105 5.601095 5 C s 135 4.378514 6 N pz
103 -3.865301 5 C py 107 -3.649135 5 C py
162 3.470756 7 N pz 134 -3.229287 6 N py
Vector 95 Occ=0.000000D+00 E= 2.616826D-01
MO Center= -1.7D-01, -1.2D-01, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.436549 3 O s 41 -9.836977 2 N s
250 -8.797372 11 N s 44 -8.575821 2 N pz
43 -7.199986 2 N py 159 6.623628 7 N s
14 -6.099472 1 O s 132 -5.777014 6 N s
42 4.866351 2 N px 135 4.348516 6 N pz
Vector 96 Occ=0.000000D+00 E= 2.678697D-01
MO Center= 3.3D-01, 8.7D-01, -1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.155427 6 N s 159 -9.686252 7 N s
161 4.643059 7 N py 175 -4.511432 8 H s
135 -4.450472 6 N pz 162 -3.567868 7 N pz
252 2.295025 11 N py 68 2.127213 3 O s
276 -1.820703 13 H s 196 1.761304 9 C s
Vector 97 Occ=0.000000D+00 E= 2.800356D-01
MO Center= 1.6D-01, 3.5D-01, -3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.921656 6 N s 196 6.860471 9 C s
105 -6.358931 5 C s 108 5.678493 5 C pz
43 -4.433411 2 N py 68 4.435592 3 O s
175 -4.353278 8 H s 276 -4.116781 13 H s
161 3.919039 7 N py 41 -3.735136 2 N s
Vector 98 Occ=0.000000D+00 E= 2.862858D-01
MO Center= 5.2D-01, 4.9D-02, -8.0D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.559378 7 N s 132 -11.175259 6 N s
250 -10.628585 11 N s 105 8.885227 5 C s
266 6.744221 12 H s 175 -6.351093 8 H s
161 5.933157 7 N py 135 4.296779 6 N pz
108 -4.269912 5 C pz 43 3.880369 2 N py
Vector 99 Occ=0.000000D+00 E= 2.931816D-01
MO Center= 3.7D-01, -8.0D-02, -7.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.448442 7 N s 132 -9.325103 6 N s
196 -5.401228 9 C s 68 -4.757562 3 O s
44 4.620502 2 N pz 105 4.076190 5 C s
108 -3.638053 5 C pz 43 3.094797 2 N py
135 3.074723 6 N pz 192 -2.677373 9 C s
Vector 100 Occ=0.000000D+00 E= 3.277355D-01
MO Center= 2.3D-01, 6.2D-02, -3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.129313 2 N s 108 -9.225073 5 C pz
196 -8.629702 9 C s 159 -8.561177 7 N s
68 -8.129418 3 O s 105 4.998369 5 C s
266 -4.351291 12 H s 44 4.223489 2 N pz
107 4.133458 5 C py 198 4.083643 9 C py
Vector 101 Occ=0.000000D+00 E= 3.349055D-01
MO Center= 2.2D-01, 3.6D-01, -5.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.913026 2 N s 132 4.681277 6 N s
159 -4.055968 7 N s 105 -3.394286 5 C s
68 -2.914223 3 O s 251 -2.553733 11 N px
160 2.342703 7 N px 101 -2.128037 5 C s
135 -2.062916 6 N pz 42 -1.921666 2 N px
Vector 102 Occ=0.000000D+00 E= 3.385843D-01
MO Center= -3.8D-01, -2.0D-01, 3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.244508 7 N s 101 7.077196 5 C s
132 -5.928873 6 N s 196 4.272510 9 C s
103 -3.881513 5 C py 162 3.699329 7 N pz
135 3.576591 6 N pz 105 -3.390971 5 C s
134 -3.119899 6 N py 14 -2.898889 1 O s
Vector 103 Occ=0.000000D+00 E= 3.416514D-01
MO Center= -2.1D-01, 6.9D-01, -2.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.976452 2 N s 68 -4.319712 3 O s
43 3.877377 2 N py 104 -3.557317 5 C pz
42 -3.258532 2 N px 105 -3.245756 5 C s
102 3.121842 5 C px 108 -2.797849 5 C pz
106 2.769461 5 C px 132 -2.709398 6 N s
Vector 104 Occ=0.000000D+00 E= 3.647387D-01
MO Center= 1.2D-01, 2.4D-01, -7.7D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.799342 2 N s 159 8.148515 7 N s
108 -7.544269 5 C pz 250 -6.890024 11 N s
196 -6.500220 9 C s 101 -5.622875 5 C s
194 -4.264906 9 C py 192 4.047052 9 C s
68 -3.884531 3 O s 252 -3.279533 11 N py
Vector 105 Occ=0.000000D+00 E= 3.826566D-01
MO Center= -1.9D-01, -9.9D-02, 2.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.328861 7 N s 132 -8.440999 6 N s
250 -8.424341 11 N s 105 5.646071 5 C s
135 4.517773 6 N pz 106 4.022303 5 C px
108 -4.030785 5 C pz 162 3.619440 7 N pz
196 -3.075286 9 C s 101 2.791680 5 C s
Vector 106 Occ=0.000000D+00 E= 3.893131D-01
MO Center= -3.1D-01, 3.6D-01, 6.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.411073 7 N s 250 7.371789 11 N s
41 -6.565153 2 N s 132 -6.273719 6 N s
135 5.461050 6 N pz 104 5.323688 5 C pz
134 -4.938133 6 N py 43 -4.684761 2 N py
246 4.130192 11 N s 68 3.937466 3 O s
Vector 107 Occ=0.000000D+00 E= 3.983598D-01
MO Center= -3.6D-01, -2.0D-01, 8.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.570222 2 N py 101 -6.556597 5 C s
105 -5.889393 5 C s 196 5.611096 9 C s
14 5.101448 1 O s 41 -4.733787 2 N s
159 -4.568894 7 N s 132 4.218908 6 N s
107 -3.793549 5 C py 42 -2.900327 2 N px
Vector 108 Occ=0.000000D+00 E= 4.188680D-01
MO Center= 4.4D-01, -2.7D-02, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.256803 2 N s 68 -3.123733 3 O s
132 -2.449151 6 N s 161 -1.629235 7 N py
252 -1.528738 11 N py 253 -1.512489 11 N pz
134 1.185310 6 N py 38 -1.155377 2 N px
103 1.115373 5 C py 107 1.067198 5 C py
Vector 109 Occ=0.000000D+00 E= 4.296065D-01
MO Center= -2.8D-01, 3.3D-01, 3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.112540 2 N s 105 -12.186936 5 C s
196 8.043825 9 C s 161 -7.152753 7 N py
175 5.951596 8 H s 252 -5.365774 11 N py
159 -4.633339 7 N s 134 4.561318 6 N py
14 -4.076525 1 O s 155 4.039352 7 N s
Vector 110 Occ=0.000000D+00 E= 4.318695D-01
MO Center= -2.6D-01, 4.0D-01, 2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.126967 6 N s 159 -16.327636 7 N s
105 -11.605741 5 C s 101 -8.773987 5 C s
196 8.416644 9 C s 250 6.819992 11 N s
108 6.549305 5 C pz 135 -5.667182 6 N pz
104 4.765295 5 C pz 252 4.530254 11 N py
Vector 111 Occ=0.000000D+00 E= 4.447976D-01
MO Center= -7.4D-02, 8.0D-02, 1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.298685 5 C s 196 -11.440260 9 C s
108 -6.887972 5 C pz 223 6.149458 10 O s
44 5.576565 2 N pz 250 -5.427453 11 N s
106 4.911556 5 C px 42 -4.858795 2 N px
101 4.536888 5 C s 103 -4.297410 5 C py
Vector 112 Occ=0.000000D+00 E= 4.528201D-01
MO Center= -1.8D-01, 4.6D-01, 1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.250839 6 N s 159 -6.518415 7 N s
192 -5.330701 9 C s 103 -5.111455 5 C py
14 -4.799593 1 O s 223 4.693340 10 O s
101 -4.120521 5 C s 104 4.071580 5 C pz
196 -3.731614 9 C s 68 -3.488817 3 O s
Vector 113 Occ=0.000000D+00 E= 4.696611D-01
MO Center= -3.9D-02, -4.7D-01, 5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.505477 2 N s 132 -8.612382 6 N s
159 8.338229 7 N s 108 -6.812717 5 C pz
105 6.148393 5 C s 196 -5.933491 9 C s
192 5.838631 9 C s 101 5.685261 5 C s
250 -4.837684 11 N s 14 -4.705358 1 O s
Vector 114 Occ=0.000000D+00 E= 4.753852D-01
MO Center= 3.5D-01, 1.1D-01, -7.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.450611 6 N s 159 -14.114146 7 N s
196 11.151252 9 C s 192 9.447051 9 C s
223 -7.511972 10 O s 101 7.264132 5 C s
135 -6.650276 6 N pz 41 -5.621407 2 N s
108 5.277741 5 C pz 252 -4.986358 11 N py
Vector 115 Occ=0.000000D+00 E= 5.137970D-01
MO Center= -3.0D-01, -1.7D-01, 2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.958435 2 N s 14 -5.057548 1 O s
192 4.420006 9 C s 108 -3.723606 5 C pz
196 -3.678892 9 C s 101 3.230417 5 C s
105 3.017601 5 C s 250 -2.601987 11 N s
132 -2.480329 6 N s 134 2.389417 6 N py
Vector 116 Occ=0.000000D+00 E= 5.241304D-01
MO Center= -8.3D-02, 3.2D-01, -3.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.307624 6 N s 159 -6.338177 7 N s
223 -5.597453 10 O s 195 -4.025012 9 C pz
250 4.002771 11 N s 135 -3.594338 6 N pz
105 -3.272805 5 C s 44 -3.103117 2 N pz
68 3.016391 3 O s 108 3.015960 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.318972D-01
MO Center= 1.3D-01, 5.5D-01, -4.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.097570 6 N s 159 -16.323739 7 N s
196 6.976659 9 C s 105 -6.721771 5 C s
223 -5.329040 10 O s 192 4.564144 9 C s
194 4.112346 9 C py 162 -4.062047 7 N pz
195 -3.252270 9 C pz 135 -3.220713 6 N pz
Vector 118 Occ=0.000000D+00 E= 5.446907D-01
MO Center= 3.1D-01, 2.7D-01, -6.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.193330 2 N s 159 -9.102217 7 N s
192 7.854755 9 C s 250 -7.688581 11 N s
132 5.934197 6 N s 196 5.830321 9 C s
161 4.685972 7 N py 157 4.625139 7 N py
195 4.138939 9 C pz 14 -4.005347 1 O s
Vector 119 Occ=0.000000D+00 E= 5.532247D-01
MO Center= 3.9D-01, 3.3D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.212557 6 N s 159 -5.651548 7 N s
135 -2.245678 6 N pz 162 -1.889762 7 N pz
134 1.690407 6 N py 102 1.353214 5 C px
223 -1.331822 10 O s 155 1.245974 7 N s
160 1.236949 7 N px 133 1.226681 6 N px
Vector 120 Occ=0.000000D+00 E= 5.793473D-01
MO Center= 1.4D-01, -2.0D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.437906 7 N s 132 13.508898 6 N s
101 -5.567235 5 C s 155 5.464255 7 N s
37 4.215338 2 N s 162 -4.181946 7 N pz
135 -3.725985 6 N pz 246 3.642768 11 N s
250 -3.376794 11 N s 41 3.233281 2 N s
Vector 121 Occ=0.000000D+00 E= 5.865639D-01
MO Center= 3.0D-02, -1.3D+00, 9.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.179894 5 C s 192 3.137064 9 C s
250 -2.424704 11 N s 275 2.307729 13 H s
10 -2.254322 1 O s 43 2.206562 2 N py
11 2.015556 1 O px 68 -2.002819 3 O s
12 1.955509 1 O py 107 -1.821013 5 C py
Vector 122 Occ=0.000000D+00 E= 6.210994D-01
MO Center= 7.2D-02, -2.2D-01, -7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.530608 6 N s 105 8.934341 5 C s
196 -7.819574 9 C s 246 5.457537 11 N s
104 4.292696 5 C pz 159 4.219939 7 N s
192 -4.146219 9 C s 101 3.798574 5 C s
44 3.289206 2 N pz 250 3.286743 11 N s
Vector 123 Occ=0.000000D+00 E= 6.393429D-01
MO Center= -4.4D-01, 1.6D-01, 7.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.125815 6 N s 159 -10.446970 7 N s
68 -6.734372 3 O s 103 -5.766259 5 C py
43 5.475475 2 N py 135 -4.369491 6 N pz
14 4.314525 1 O s 107 -4.196011 5 C py
161 -4.195100 7 N py 250 -4.196623 11 N s
Vector 124 Occ=0.000000D+00 E= 6.575720D-01
MO Center= 2.5D-01, 4.4D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.878559 2 N s 250 -5.500193 11 N s
252 -4.758983 11 N py 266 -4.265534 12 H s
155 -3.989097 7 N s 248 -3.924800 11 N py
161 -3.674303 7 N py 68 -3.406069 3 O s
103 3.364401 5 C py 159 3.006346 7 N s
Vector 125 Occ=0.000000D+00 E= 6.763770D-01
MO Center= 3.6D-01, 1.8D-01, -7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.916078 6 N s 159 -6.568104 7 N s
41 -6.208995 2 N s 196 4.508642 9 C s
192 3.824551 9 C s 68 3.166953 3 O s
108 3.056968 5 C pz 105 -2.795658 5 C s
101 -2.349903 5 C s 43 -2.135473 2 N py
Vector 126 Occ=0.000000D+00 E= 6.932121D-01
MO Center= -1.2D-01, -1.1D-01, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.592542 6 N s 159 -9.040291 7 N s
196 6.991640 9 C s 192 5.478027 9 C s
105 -4.661720 5 C s 155 -3.965455 7 N s
101 -3.928585 5 C s 250 -3.755616 11 N s
41 -3.443756 2 N s 128 3.369571 6 N s
Vector 127 Occ=0.000000D+00 E= 7.043756D-01
MO Center= -2.7D-01, -1.8D-02, 5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.675725 7 N s 132 -8.306334 6 N s
246 -7.194456 11 N s 101 7.122356 5 C s
196 6.517789 9 C s 41 -5.787200 2 N s
14 -4.233634 1 O s 195 3.859849 9 C pz
192 3.817747 9 C s 135 3.730153 6 N pz
Vector 128 Occ=0.000000D+00 E= 7.055661D-01
MO Center= -1.2D-01, -1.7D-01, 4.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.597131 7 N s 246 5.432605 11 N s
132 -4.609143 6 N s 161 -3.993267 7 N py
68 3.926827 3 O s 101 -3.591403 5 C s
196 -3.585401 9 C s 175 2.797891 8 H s
155 -2.750695 7 N s 104 2.662052 5 C pz
Vector 129 Occ=0.000000D+00 E= 7.287154D-01
MO Center= -6.5D-01, -1.9D-01, 1.7D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.059750 7 N s 132 -7.946110 6 N s
14 -5.259008 1 O s 192 3.534481 9 C s
39 -3.132956 2 N py 135 2.860725 6 N pz
155 -2.680993 7 N s 195 2.676941 9 C pz
43 -2.533638 2 N py 223 2.498680 10 O s
Vector 130 Occ=0.000000D+00 E= 7.511509D-01
MO Center= 1.5D-01, -9.2D-02, -5.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.727470 7 N s 132 -11.115102 6 N s
161 -5.939046 7 N py 101 5.103915 5 C s
250 -4.448506 11 N s 162 3.926601 7 N pz
155 -3.787478 7 N s 252 -3.119278 11 N py
107 -3.063020 5 C py 135 2.888161 6 N pz
Vector 131 Occ=0.000000D+00 E= 7.580464D-01
MO Center= 6.1D-02, 2.9D-01, 8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.161953 6 N s 159 -8.469128 7 N s
68 3.067633 3 O s 135 -2.848887 6 N pz
14 -2.056712 1 O s 250 -2.049474 11 N s
64 1.936577 3 O s 162 -1.880599 7 N pz
39 -1.814922 2 N py 37 -1.647777 2 N s
Vector 132 Occ=0.000000D+00 E= 7.712746D-01
MO Center= -2.3D-01, 3.6D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.250470 7 N s 132 -12.058210 6 N s
135 4.973964 6 N pz 162 3.628392 7 N pz
134 -3.072109 6 N py 64 -2.693599 3 O s
101 2.635525 5 C s 37 2.503040 2 N s
68 -2.342946 3 O s 160 -2.259735 7 N px
Vector 133 Occ=0.000000D+00 E= 7.985131D-01
MO Center= 1.6D-01, -1.9D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.954129 7 N s 132 -5.057505 6 N s
41 -4.038029 2 N s 135 3.949971 6 N pz
39 3.304719 2 N py 14 2.928469 1 O s
107 -2.700129 5 C py 70 -2.554914 3 O py
223 -2.471438 10 O s 134 -2.307816 6 N py
Vector 134 Occ=0.000000D+00 E= 8.015053D-01
MO Center= 5.3D-01, -2.5D-02, -1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.443758 9 C s 159 3.325163 7 N s
196 2.776951 9 C s 134 -2.696871 6 N py
246 -2.421596 11 N s 103 -1.960513 5 C py
135 1.829526 6 N pz 223 -1.827355 10 O s
222 -1.724218 10 O pz 14 -1.689107 1 O s
Vector 135 Occ=0.000000D+00 E= 8.183653D-01
MO Center= 1.1D+00, 2.6D-01, -1.5D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.805720 9 C s 159 -8.584033 7 N s
132 8.214346 6 N s 41 5.573205 2 N s
223 -5.336708 10 O s 219 -4.384484 10 O s
105 4.320336 5 C s 135 -3.709374 6 N pz
246 -3.481672 11 N s 68 -3.109207 3 O s
Vector 136 Occ=0.000000D+00 E= 8.289799D-01
MO Center= 4.9D-01, 9.1D-02, -9.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.426382 6 N s 159 -10.460783 7 N s
105 -6.712661 5 C s 196 6.558690 9 C s
101 4.488857 5 C s 14 -4.058644 1 O s
192 -3.931234 9 C s 199 3.393480 9 C pz
43 -3.280577 2 N py 135 -2.897202 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.452710D-01
MO Center= 2.8D-01, -1.9D-01, 4.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.033325 6 N s 159 -6.836905 7 N s
101 5.223066 5 C s 41 -5.015397 2 N s
37 -4.811203 2 N s 196 4.078302 9 C s
250 -3.866495 11 N s 107 -2.998224 5 C py
68 2.908867 3 O s 14 2.492597 1 O s
Vector 138 Occ=0.000000D+00 E= 8.542751D-01
MO Center= 1.9D-02, 3.4D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.899299 2 N s 101 -3.786889 5 C s
159 3.649582 7 N s 105 -3.610642 5 C s
196 3.090036 9 C s 132 -2.912241 6 N s
250 2.622768 11 N s 246 2.429989 11 N s
108 1.893952 5 C pz 135 1.538469 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.597123D-01
MO Center= 6.2D-01, 1.1D-01, -8.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.372273 7 N s 132 -9.306298 6 N s
101 -7.523298 5 C s 246 4.561419 11 N s
135 3.838432 6 N pz 44 -3.302246 2 N pz
14 3.067588 1 O s 37 3.051548 2 N s
68 3.026990 3 O s 162 2.716346 7 N pz
Vector 140 Occ=0.000000D+00 E= 8.949142D-01
MO Center= -2.7D-01, -4.6D-02, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.965330 3 O s 105 5.705839 5 C s
37 -5.221582 2 N s 41 -4.577467 2 N s
196 -4.595379 9 C s 132 -4.404891 6 N s
159 3.845977 7 N s 155 -3.805230 7 N s
192 3.532175 9 C s 246 -3.059207 11 N s
Vector 141 Occ=0.000000D+00 E= 9.086504D-01
MO Center= 2.8D-02, 7.8D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.278839 6 N s 159 -9.852444 7 N s
128 -7.616881 6 N s 155 6.791882 7 N s
196 6.562893 9 C s 103 6.317654 5 C py
105 -6.014625 5 C s 41 -5.431522 2 N s
192 -5.122220 9 C s 108 4.492842 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.484396D-01
MO Center= 6.7D-02, -4.1D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.461774 5 C pz 159 5.489498 7 N s
246 5.355850 11 N s 37 -4.049102 2 N s
102 -3.802348 5 C px 250 3.652194 11 N s
101 -3.601174 5 C s 249 3.456781 11 N pz
43 -3.256393 2 N py 276 -2.736503 13 H s
Vector 143 Occ=0.000000D+00 E= 9.737212D-01
MO Center= 3.0D-02, -3.1D-01, -1.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.389601 5 C s 192 -6.823219 9 C s
41 -4.792770 2 N s 37 -4.113175 2 N s
159 4.004858 7 N s 132 -3.544301 6 N s
249 -3.244404 11 N pz 105 2.964077 5 C s
103 -2.744229 5 C py 128 2.444608 6 N s
Vector 144 Occ=0.000000D+00 E= 9.966401D-01
MO Center= 3.9D-01, -4.8D-01, -4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.925041 5 C s 192 -7.471481 9 C s
249 -7.227948 11 N pz 194 6.084318 9 C py
132 -4.222119 6 N s 159 3.907165 7 N s
247 3.474900 11 N px 128 -3.171844 6 N s
253 -3.048670 11 N pz 195 -3.015625 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.022945D+00
MO Center= 8.9D-02, 4.2D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.595732 7 N py 128 -3.827690 6 N s
175 -3.384459 8 H s 246 3.276619 11 N s
252 3.165533 11 N py 155 3.049114 7 N s
84 -2.778810 4 H s 132 2.660552 6 N s
250 2.653678 11 N s 158 2.462283 7 N pz
Vector 146 Occ=0.000000D+00 E= 1.031670D+00
MO Center= -8.7D-02, -3.2D-01, 1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.539170 2 N s 192 4.435037 9 C s
246 -3.542583 11 N s 104 -3.193536 5 C pz
37 3.083063 2 N s 250 -2.868984 11 N s
68 -2.619984 3 O s 276 -2.199026 13 H s
158 2.186623 7 N pz 84 -2.113716 4 H s
Vector 147 Occ=0.000000D+00 E= 1.040010D+00
MO Center= -1.5D-01, -1.4D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.324818 7 N s 128 4.526326 6 N s
132 -4.480201 6 N s 37 -3.212213 2 N s
104 3.021406 5 C pz 41 -2.965904 2 N s
196 -2.919928 9 C s 103 -2.651147 5 C py
158 -2.592606 7 N pz 155 -2.515993 7 N s
Vector 148 Occ=0.000000D+00 E= 1.057952D+00
MO Center= 2.1D-01, 3.8D-01, -5.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.713260 7 N s 128 6.990607 6 N s
132 -5.684892 6 N s 158 -5.675777 7 N pz
246 -5.097281 11 N s 266 4.549327 12 H s
192 -4.352569 9 C s 194 -3.977484 9 C py
250 -3.875757 11 N s 156 3.428651 7 N px
Vector 149 Occ=0.000000D+00 E= 1.080435D+00
MO Center= -1.4D-01, -1.2D-01, 3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.942516 7 N s 132 -5.852889 6 N s
192 -5.263028 9 C s 101 4.773890 5 C s
68 4.538519 3 O s 155 -3.670504 7 N s
37 -3.606163 2 N s 84 -3.592043 4 H s
128 3.448792 6 N s 162 3.345278 7 N pz
Vector 150 Occ=0.000000D+00 E= 1.084255D+00
MO Center= -9.2D-02, 4.6D-02, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.839154 7 N s 101 9.668541 5 C s
105 6.900852 5 C s 132 -6.931672 6 N s
37 -5.494570 2 N s 196 -5.481291 9 C s
250 -4.924413 11 N s 84 -4.641347 4 H s
246 -4.569332 11 N s 135 4.352845 6 N pz
Vector 151 Occ=0.000000D+00 E= 1.141808D+00
MO Center= -9.8D-02, 8.1D-02, -1.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.797185 6 N s 14 3.167141 1 O s
159 -3.162272 7 N s 155 2.251652 7 N s
103 1.829626 5 C py 68 1.820030 3 O s
248 -1.762646 11 N py 276 -1.751266 13 H s
40 -1.685888 2 N pz 162 -1.654226 7 N pz
Vector 152 Occ=0.000000D+00 E= 1.164898D+00
MO Center= 2.9D-01, 6.3D-01, -7.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.202549 6 N s 14 4.906513 1 O s
159 -3.951100 7 N s 175 -3.762470 8 H s
68 -3.703768 3 O s 43 3.454334 2 N py
219 -3.015805 10 O s 155 2.980087 7 N s
161 2.598620 7 N py 104 -2.577968 5 C pz
Vector 153 Occ=0.000000D+00 E= 1.199042D+00
MO Center= 2.6D-02, -2.7D-02, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.222845 5 C s 194 4.201356 9 C py
248 3.660819 11 N py 249 -3.058075 11 N pz
37 -2.680329 2 N s 250 2.637847 11 N s
39 2.556917 2 N py 68 -2.550368 3 O s
103 -2.506070 5 C py 192 -2.518456 9 C s
Vector 154 Occ=0.000000D+00 E= 1.238851D+00
MO Center= -5.4D-02, -4.4D-01, 2.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.239358 2 N s 68 -7.834415 3 O s
14 -7.711493 1 O s 108 -5.615606 5 C pz
196 -5.461976 9 C s 132 -4.970660 6 N s
159 4.870393 7 N s 248 -3.771570 11 N py
246 -3.741365 11 N s 44 3.630095 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242956D+00
MO Center= 2.7D-01, 1.1D-01, -4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.497603 7 N s 41 5.820548 2 N s
132 -5.690675 6 N s 14 -4.144535 1 O s
101 2.391950 5 C s 135 2.336474 6 N pz
196 -2.045948 9 C s 266 -2.051386 12 H s
246 -2.027172 11 N s 252 -1.964357 11 N py
Vector 156 Occ=0.000000D+00 E= 1.277431D+00
MO Center= 1.3D-02, -4.7D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.218636 9 C s 248 -3.167383 11 N py
219 -2.792350 10 O s 246 -2.161013 11 N s
157 2.139735 7 N py 39 -2.046358 2 N py
132 1.850949 6 N s 175 -1.787524 8 H s
161 1.768837 7 N py 249 1.758154 11 N pz
Vector 157 Occ=0.000000D+00 E= 1.289346D+00
MO Center= -3.9D-01, -3.2D-02, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.192131 1 O s 68 -9.078761 3 O s
43 5.874418 2 N py 192 -4.217671 9 C s
155 4.167954 7 N s 157 -3.813826 7 N py
64 3.357956 3 O s 42 -3.164800 2 N px
44 2.918789 2 N pz 10 -2.621086 1 O s
Vector 158 Occ=0.000000D+00 E= 1.303779D+00
MO Center= 1.5D-01, 1.4D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.291233 2 N s 68 -5.877318 3 O s
192 4.735579 9 C s 104 -4.030730 5 C pz
64 3.320858 3 O s 132 -3.225718 6 N s
103 3.145546 5 C py 40 -2.808906 2 N pz
219 -2.517297 10 O s 105 -2.422533 5 C s
Vector 159 Occ=0.000000D+00 E= 1.318449D+00
MO Center= -5.1D-01, -2.8D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.550169 2 N s 159 6.402153 7 N s
132 -5.561294 6 N s 68 -4.770832 3 O s
64 4.321848 3 O s 108 -4.013160 5 C pz
135 3.846960 6 N pz 196 -3.816458 9 C s
14 -3.441682 1 O s 157 3.360116 7 N py
Vector 160 Occ=0.000000D+00 E= 1.329389D+00
MO Center= -1.8D-01, -1.1D-02, 3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.209457 7 N s 132 8.494394 6 N s
14 -7.341727 1 O s 196 7.114087 9 C s
105 -7.007512 5 C s 68 4.928727 3 O s
246 -3.882987 11 N s 104 -3.827900 5 C pz
64 -3.658449 3 O s 37 3.376545 2 N s
Vector 161 Occ=0.000000D+00 E= 1.341228D+00
MO Center= 8.2D-02, 1.3D-01, -2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.782182 9 C s 37 3.999209 2 N s
219 -3.919191 10 O s 68 3.586454 3 O s
132 3.354052 6 N s 14 -2.588601 1 O s
64 -2.240617 3 O s 159 -2.236356 7 N s
101 -2.206350 5 C s 43 -1.999717 2 N py
Vector 162 Occ=0.000000D+00 E= 1.354495D+00
MO Center= -4.2D-02, 1.2D-02, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.643105 10 O s 192 4.529111 9 C s
37 4.097204 2 N s 195 -3.281017 9 C pz
128 -2.883478 6 N s 104 -2.749261 5 C pz
101 -2.323807 5 C s 103 2.236725 5 C py
39 1.993574 2 N py 14 1.975809 1 O s
Vector 163 Occ=0.000000D+00 E= 1.380916D+00
MO Center= -1.8D-01, -9.4D-01, 7.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.510526 5 C s 37 -6.450677 2 N s
105 6.429514 5 C s 246 -5.614613 11 N s
40 4.623917 2 N pz 103 -4.147070 5 C py
195 3.963079 9 C pz 41 -3.624265 2 N s
196 -3.478205 9 C s 250 -3.492703 11 N s
Vector 164 Occ=0.000000D+00 E= 1.404608D+00
MO Center= 3.9D-01, 2.1D-01, -7.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.774555 5 C s 128 -5.302596 6 N s
246 -4.457885 11 N s 249 -3.907512 11 N pz
250 -3.732203 11 N s 252 -3.492468 11 N py
266 -3.472692 12 H s 247 3.435513 11 N px
159 3.389313 7 N s 248 -3.356095 11 N py
Vector 165 Occ=0.000000D+00 E= 1.408702D+00
MO Center= 5.1D-02, -1.4D-01, 2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.758813 9 C s 219 -6.004387 10 O s
128 -5.764892 6 N s 14 -4.967288 1 O s
101 4.226751 5 C s 195 -3.861552 9 C pz
41 3.838798 2 N s 37 -3.681586 2 N s
104 3.587488 5 C pz 39 -3.534991 2 N py
Vector 166 Occ=0.000000D+00 E= 1.437460D+00
MO Center= -3.0D-01, -1.2D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.320862 2 N s 101 -10.254265 5 C s
132 7.138517 6 N s 159 -6.866720 7 N s
104 -6.429936 5 C pz 102 4.159158 5 C px
39 3.712990 2 N py 14 3.480290 1 O s
128 3.278666 6 N s 105 -3.088621 5 C s
Vector 167 Occ=0.000000D+00 E= 1.510475D+00
MO Center= 5.3D-01, 4.4D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.126785 2 N s 68 -2.935512 3 O s
196 -2.702656 9 C s 195 2.661602 9 C pz
128 -2.411375 6 N s 105 2.346454 5 C s
108 -2.121576 5 C pz 248 -2.106952 11 N py
219 1.991900 10 O s 155 1.963547 7 N s
Vector 168 Occ=0.000000D+00 E= 1.528450D+00
MO Center= 8.9D-02, 2.6D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.721364 6 N s 155 -7.088436 7 N s
41 -6.234621 2 N s 37 -5.547671 2 N s
159 5.143151 7 N s 246 -4.564995 11 N s
265 4.463058 12 H s 103 -4.311640 5 C py
248 3.862203 11 N py 131 -3.749691 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.593025D+00
MO Center= -1.3D-01, 4.6D-01, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.907828 5 C s 128 -9.115122 6 N s
41 -4.161018 2 N s 246 -3.955695 11 N s
103 3.846451 5 C py 195 -3.136026 9 C pz
130 2.854986 6 N py 155 2.865726 7 N s
219 -2.789796 10 O s 132 -2.715711 6 N s
Vector 170 Occ=0.000000D+00 E= 1.614353D+00
MO Center= 3.8D-01, 3.3D-01, -7.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.386182 11 N s 192 10.936121 9 C s
101 8.203751 5 C s 132 8.195654 6 N s
159 -7.134173 7 N s 155 -5.107482 7 N s
195 4.223337 9 C pz 103 -4.131054 5 C py
37 -4.100283 2 N s 250 -2.831324 11 N s
Vector 171 Occ=0.000000D+00 E= 1.639356D+00
MO Center= -1.0D-01, 5.2D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.707859 7 N s 155 15.232168 7 N s
132 13.734692 6 N s 128 -10.523503 6 N s
131 5.490166 6 N pz 135 -5.302466 6 N pz
195 -5.277262 9 C pz 192 -5.218795 9 C s
158 5.123661 7 N pz 250 4.192078 11 N s
Vector 172 Occ=0.000000D+00 E= 1.656746D+00
MO Center= 2.7D-01, -1.2D-01, -3.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.542130 11 N s 159 6.303584 7 N s
132 -5.947255 6 N s 192 -5.635814 9 C s
155 -5.028463 7 N s 101 -4.169109 5 C s
128 3.100188 6 N s 105 -2.897475 5 C s
265 -2.887334 12 H s 104 2.826807 5 C pz
Vector 173 Occ=0.000000D+00 E= 1.663598D+00
MO Center= -3.2D-01, -4.9D-01, 8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.422505 6 N s 155 -6.263423 7 N s
101 -4.218914 5 C s 103 -3.490995 5 C py
195 3.132864 9 C pz 192 2.665182 9 C s
250 -2.610849 11 N s 130 -2.081227 6 N py
132 2.047912 6 N s 105 1.982937 5 C s
Vector 174 Occ=0.000000D+00 E= 1.736499D+00
MO Center= 1.3D-01, 8.0D-01, -6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.532492 11 N s 192 -4.751896 9 C s
174 4.324944 8 H s 195 -3.975522 9 C pz
161 -3.819734 7 N py 155 -3.656574 7 N s
157 -3.481842 7 N py 196 -3.476786 9 C s
101 -3.166522 5 C s 175 2.948111 8 H s
Vector 175 Occ=0.000000D+00 E= 1.776215D+00
MO Center= 7.2D-01, 3.3D-01, -1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.675822 6 N s 155 -1.564719 7 N s
43 -1.428245 2 N py 128 1.417994 6 N s
159 -1.318646 7 N s 37 -1.200517 2 N s
207 1.185644 9 C d 0 14 -1.132675 1 O s
68 1.103999 3 O s 220 1.067269 10 O px
Vector 176 Occ=0.000000D+00 E= 1.798978D+00
MO Center= -1.2D-01, -5.8D-01, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.423488 1 O s 41 1.888015 2 N s
275 -1.750175 13 H s 250 -1.728706 11 N s
103 -1.711200 5 C py 11 -1.601761 1 O px
247 1.419190 11 N px 192 1.273139 9 C s
132 1.246822 6 N s 249 -1.227877 11 N pz
Vector 177 Occ=0.000000D+00 E= 1.844551D+00
MO Center= 5.3D-02, 1.2D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.520130 2 N s 103 4.216205 5 C py
174 -3.926001 8 H s 104 -3.582965 5 C pz
155 3.457287 7 N s 37 3.126111 2 N s
108 -3.093200 5 C pz 40 -3.026395 2 N pz
107 2.547215 5 C py 275 -2.465099 13 H s
Vector 178 Occ=0.000000D+00 E= 1.868907D+00
MO Center= -1.0D-02, -3.5D-01, 3.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.625754 5 C s 128 -4.578811 6 N s
250 -4.412207 11 N s 105 3.591688 5 C s
10 -3.255546 1 O s 265 -3.206869 12 H s
41 -3.170624 2 N s 275 3.182073 13 H s
248 -2.561828 11 N py 83 -2.321901 4 H s
Vector 179 Occ=0.000000D+00 E= 1.921126D+00
MO Center= -4.9D-02, -8.7D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.017145 13 H s 10 -4.091741 1 O s
265 3.935652 12 H s 246 -3.703948 11 N s
41 -3.040467 2 N s 250 2.782655 11 N s
128 2.513703 6 N s 11 2.279384 1 O px
108 2.231333 5 C pz 196 2.000813 9 C s
Vector 180 Occ=0.000000D+00 E= 1.955277D+00
MO Center= -4.3D-01, -1.2D+00, 1.5D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.012626 3 O s 39 -5.468500 2 N py
10 -4.789835 1 O s 83 -4.637929 4 H s
104 3.465655 5 C pz 41 -3.367580 2 N s
12 -3.075876 1 O py 66 -2.629963 3 O py
102 -2.459329 5 C px 250 2.386937 11 N s
Vector 181 Occ=0.000000D+00 E= 1.990668D+00
MO Center= -5.6D-01, -4.9D-01, 1.4D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -5.498373 4 H s 10 5.269362 1 O s
64 4.775001 3 O s 132 -4.470179 6 N s
37 -4.191791 2 N s 159 3.808620 7 N s
66 -2.601275 3 O py 39 2.515580 2 N py
67 2.469772 3 O pz 275 -2.456721 13 H s
Vector 182 Occ=0.000000D+00 E= 2.048129D+00
MO Center= -6.5D-01, -6.7D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -6.604525 3 O s 37 6.341134 2 N s
159 -5.234344 7 N s 132 5.198238 6 N s
41 -3.489388 2 N s 101 -3.054494 5 C s
196 2.644595 9 C s 105 -2.608939 5 C s
128 2.580421 6 N s 40 2.469655 2 N pz
Vector 183 Occ=0.000000D+00 E= 2.121070D+00
MO Center= -3.1D-01, -8.6D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.044982 2 N s 41 -4.729406 2 N s
64 -4.188585 3 O s 10 -3.804208 1 O s
101 -3.226348 5 C s 196 3.183496 9 C s
132 -2.611043 6 N s 159 2.573778 7 N s
108 2.527263 5 C pz 66 2.388553 3 O py
Vector 184 Occ=0.000000D+00 E= 2.165762D+00
MO Center= 2.8D-01, 3.5D-01, -5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.160624 2 N s 37 -3.264014 2 N s
68 -2.393390 3 O s 64 2.244469 3 O s
196 -2.254261 9 C s 108 -1.776213 5 C pz
206 -1.781281 9 C d -1 105 1.673969 5 C s
128 1.638210 6 N s 249 1.596696 11 N pz
Vector 185 Occ=0.000000D+00 E= 2.207585D+00
MO Center= 9.8D-02, -1.8D-01, 2.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.587857 7 N s 196 3.417857 9 C s
132 3.167089 6 N s 159 -2.679851 7 N s
219 -2.528035 10 O s 68 2.473312 3 O s
105 -2.321209 5 C s 195 -2.208865 9 C pz
246 -2.102199 11 N s 223 -2.084415 10 O s
Vector 186 Occ=0.000000D+00 E= 2.278517D+00
MO Center= 1.3D+00, 6.9D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.875404 10 O s 192 9.725431 9 C s
195 -4.961756 9 C pz 222 -4.779647 10 O pz
223 -4.680725 10 O s 159 -3.985872 7 N s
132 3.538111 6 N s 104 -3.257691 5 C pz
128 -2.965147 6 N s 193 2.678167 9 C px
Vector 187 Occ=0.000000D+00 E= 2.378408D+00
MO Center= 2.7D-01, 1.8D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.654714 7 N s 132 -1.362205 6 N s
98 -1.171295 5 C px 189 -1.031790 9 C px
42 -1.006317 2 N px 37 -0.908651 2 N s
106 0.863651 5 C px 94 0.800926 5 C px
68 -0.794558 3 O s 196 -0.757250 9 C s
Vector 188 Occ=0.000000D+00 E= 2.406504D+00
MO Center= -6.6D-01, -6.6D-01, 1.6D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.972223 2 N s 68 -3.745839 3 O s
108 -3.147005 5 C pz 196 -2.283541 9 C s
43 2.035676 2 N py 106 1.600610 5 C px
44 1.580810 2 N pz 104 -1.534894 5 C pz
12 1.349750 1 O py 64 1.257825 3 O s
Vector 189 Occ=0.000000D+00 E= 2.422354D+00
MO Center= -4.7D-01, -1.7D+00, 9.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.823684 1 O s 159 -3.464892 7 N s
41 -3.299373 2 N s 250 2.727135 11 N s
43 2.702489 2 N py 275 -2.268919 13 H s
192 -2.164432 9 C s 37 -1.957256 2 N s
64 1.902800 3 O s 155 1.805033 7 N s
Vector 190 Occ=0.000000D+00 E= 2.459417D+00
MO Center= 5.4D-02, -1.0D-01, 5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.753851 2 N s 68 -3.172648 3 O s
108 -2.417728 5 C pz 44 2.326121 2 N pz
37 1.725401 2 N s 14 -1.689098 1 O s
250 -1.574642 11 N s 196 -1.533242 9 C s
128 1.313549 6 N s 159 1.261987 7 N s
Vector 191 Occ=0.000000D+00 E= 2.594375D+00
MO Center= 4.2D-01, 6.2D-01, -9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.457697 12 H s 248 4.127606 11 N py
101 -4.008922 5 C s 159 -3.918440 7 N s
174 -3.757279 8 H s 105 -3.692867 5 C s
132 3.665549 6 N s 157 3.513845 7 N py
250 2.919574 11 N s 37 1.991660 2 N s
Vector 192 Occ=0.000000D+00 E= 2.768266D+00
MO Center= 2.3D-01, 9.2D-01, -8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.448658 7 N s 132 -7.626296 6 N s
250 6.427229 11 N s 192 -5.750170 9 C s
246 4.832715 11 N s 174 4.477379 8 H s
157 -4.228294 7 N py 41 -3.231061 2 N s
101 -3.242694 5 C s 248 3.201535 11 N py
Vector 193 Occ=0.000000D+00 E= 2.839541D+00
MO Center= 4.9D-01, 3.8D-01, -9.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.863976 11 N s 41 -1.676534 2 N s
68 1.615705 3 O s 105 -1.351405 5 C s
108 1.334065 5 C pz 196 1.081497 9 C s
128 -0.976927 6 N s 43 -0.895877 2 N py
106 -0.856283 5 C px 44 -0.823921 2 N pz
Vector 194 Occ=0.000000D+00 E= 2.863110D+00
MO Center= 3.8D-01, 3.8D-01, -8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.596500 7 N s 192 -2.546305 9 C s
246 2.524532 11 N s 155 -2.458873 7 N s
132 -2.335484 6 N s 128 2.201827 6 N s
250 -2.025165 11 N s 219 1.826389 10 O s
105 1.755872 5 C s 196 -1.610507 9 C s
Vector 195 Occ=0.000000D+00 E= 2.880990D+00
MO Center= 4.5D-01, 2.8D-01, -7.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.854073 11 N s 41 -2.556465 2 N s
246 -2.042117 11 N s 132 1.986244 6 N s
192 1.635738 9 C s 159 -1.573278 7 N s
265 1.568298 12 H s 108 1.528214 5 C pz
103 -1.451963 5 C py 105 -1.236634 5 C s
Vector 196 Occ=0.000000D+00 E= 2.914629D+00
MO Center= 2.9D-01, 1.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.605611 11 N s 192 -1.474252 9 C s
155 -1.457304 7 N s 37 -1.103152 2 N s
68 1.091199 3 O s 64 1.053368 3 O s
128 1.022617 6 N s 132 0.833348 6 N s
219 0.735869 10 O s 39 -0.724573 2 N py
Vector 197 Occ=0.000000D+00 E= 2.940520D+00
MO Center= 3.0D-01, -9.6D-03, -4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.068938 5 C s 128 -2.514939 6 N s
37 -2.307820 2 N s 250 2.062715 11 N s
155 2.000780 7 N s 246 -1.926220 11 N s
105 -1.775454 5 C s 41 1.721326 2 N s
223 -1.545872 10 O s 39 -1.379788 2 N py
Vector 198 Occ=0.000000D+00 E= 3.004882D+00
MO Center= 2.7D-01, 6.5D-01, -7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.679332 7 N s 128 -4.226859 6 N s
103 2.868776 5 C py 37 2.280413 2 N s
132 -2.002599 6 N s 130 1.982221 6 N py
190 -1.919788 9 C py 249 1.879953 11 N pz
99 1.788406 5 C py 194 -1.517860 9 C py
Vector 199 Occ=0.000000D+00 E= 3.014208D+00
MO Center= 4.4D-01, 3.1D-01, -8.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.086438 7 N s 40 1.045664 2 N pz
104 0.930629 5 C pz 103 -0.869295 5 C py
64 -0.830862 3 O s 41 -0.825044 2 N s
155 -0.748230 7 N s 202 0.690033 9 C d 0
207 -0.664761 9 C d 0 128 0.641132 6 N s
Vector 200 Occ=0.000000D+00 E= 3.085894D+00
MO Center= 6.1D-01, 4.8D-01, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.103701 9 C py 159 -1.989294 7 N s
250 1.995685 11 N s 157 1.900930 7 N py
206 1.756403 9 C d -1 41 -1.433944 2 N s
161 1.398464 7 N py 198 1.288365 9 C py
174 -1.164285 8 H s 252 1.070917 11 N py
Vector 201 Occ=0.000000D+00 E= 3.113547D+00
MO Center= 3.9D-01, -2.3D-02, -5.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.588048 6 N s 159 -4.362340 7 N s
192 -2.812726 9 C s 250 2.780443 11 N s
128 2.599936 6 N s 265 2.573925 12 H s
248 2.453591 11 N py 101 -2.155520 5 C s
135 -1.857504 6 N pz 37 -1.826652 2 N s
Vector 202 Occ=0.000000D+00 E= 3.138559D+00
MO Center= 2.1D-01, 1.3D-01, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.528296 5 C s 192 -3.603384 9 C s
41 -3.489667 2 N s 249 -3.384202 11 N pz
246 -2.296758 11 N s 104 -2.240191 5 C pz
247 1.900258 11 N px 196 1.824827 9 C s
68 1.728246 3 O s 64 -1.548709 3 O s
Vector 203 Occ=0.000000D+00 E= 3.183762D+00
MO Center= -5.4D-02, 1.6D+00, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.912347 7 N px 148 -0.734196 7 N px
37 0.690762 2 N s 246 -0.661975 11 N s
101 0.618739 5 C s 249 -0.575213 11 N pz
250 -0.541796 11 N s 125 0.503376 6 N px
154 0.503164 7 N pz 177 0.494401 8 H px
Vector 204 Occ=0.000000D+00 E= 3.218889D+00
MO Center= -3.3D-02, 2.0D-01, 8.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.177131 11 N s 104 2.572978 5 C pz
37 -2.523757 2 N s 101 -2.400192 5 C s
159 -2.360004 7 N s 250 2.141792 11 N s
248 2.114641 11 N py 132 1.814145 6 N s
105 -1.698355 5 C s 115 -1.616949 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.255597D+00
MO Center= 9.0D-02, 5.3D-02, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.444105 6 N s 248 4.207605 11 N py
250 4.140593 11 N s 159 -4.115766 7 N s
101 -3.483279 5 C s 105 -3.307559 5 C s
37 3.046274 2 N s 41 -2.973210 2 N s
195 -2.859367 9 C pz 196 2.832188 9 C s
Vector 206 Occ=0.000000D+00 E= 3.307671D+00
MO Center= 3.5D-01, -1.5D-02, -5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.708221 11 N s 219 -3.440062 10 O s
37 -3.421374 2 N s 195 -2.380586 9 C pz
191 -2.301575 9 C pz 41 2.032107 2 N s
248 1.691195 11 N py 100 1.624711 5 C pz
155 1.484588 7 N s 39 -1.443938 2 N py
Vector 207 Occ=0.000000D+00 E= 3.333084D+00
MO Center= 6.7D-01, -4.9D-01, -7.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.770740 11 N s 219 -1.671770 10 O s
195 -1.512372 9 C pz 248 1.298004 11 N py
250 1.241348 11 N s 155 1.027823 7 N s
191 -1.018004 9 C pz 41 -0.982679 2 N s
132 0.927855 6 N s 37 -0.841998 2 N s
Vector 208 Occ=0.000000D+00 E= 3.359447D+00
MO Center= -9.1D-01, -9.5D-01, 2.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.865731 7 N s 132 -2.359290 6 N s
41 -1.532586 2 N s 135 1.240872 6 N pz
40 -1.196211 2 N pz 14 1.121492 1 O s
101 -1.068468 5 C s 37 1.049736 2 N s
68 0.926733 3 O s 103 0.913556 5 C py
Vector 209 Occ=0.000000D+00 E= 3.396890D+00
MO Center= -6.1D-01, -1.6D+00, 8.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.439044 5 C s 105 1.258318 5 C s
41 -1.154306 2 N s 196 -1.018659 9 C s
44 0.990085 2 N pz 104 0.950253 5 C pz
39 -0.856217 2 N py 37 -0.826133 2 N s
280 0.797113 13 H pz 159 -0.785072 7 N s
Vector 210 Occ=0.000000D+00 E= 3.410453D+00
MO Center= -5.9D-01, -1.2D-01, 7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.869324 7 N s 132 -2.442013 6 N s
43 1.150649 2 N py 135 1.033673 6 N pz
68 -0.958222 3 O s 42 -0.925787 2 N px
246 -0.705733 11 N s 196 -0.648724 9 C s
125 0.631649 6 N px 280 0.607411 13 H pz
Vector 211 Occ=0.000000D+00 E= 3.445160D+00
MO Center= -4.1D-01, 3.4D-01, 5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.946330 2 N py 159 0.869515 7 N s
34 -0.766190 2 N px 125 -0.713093 6 N px
132 -0.663745 6 N s 40 0.610729 2 N pz
42 -0.607934 2 N px 101 -0.592649 5 C s
246 -0.587934 11 N s 30 0.578630 2 N px
Vector 212 Occ=0.000000D+00 E= 3.495566D+00
MO Center= 2.4D-01, 8.5D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.528724 6 N s 175 -2.069403 8 H s
159 -2.029111 7 N s 192 2.025128 9 C s
161 1.913133 7 N py 266 1.489457 12 H s
157 1.455677 7 N py 252 1.413936 11 N py
219 -1.195399 10 O s 162 -1.106356 7 N pz
Vector 213 Occ=0.000000D+00 E= 3.540682D+00
MO Center= -4.9D-01, -1.3D+00, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.492841 2 N py 105 1.355659 5 C s
159 1.275328 7 N s 68 -1.260471 3 O s
132 -1.241105 6 N s 196 -1.018403 9 C s
44 0.972465 2 N pz 175 -0.817655 8 H s
104 0.801761 5 C pz 108 -0.754509 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.560536D+00
MO Center= -2.2D-01, -3.5D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.965451 7 N s 249 1.581228 11 N pz
132 -1.527680 6 N s 41 1.517113 2 N s
219 1.342600 10 O s 37 -1.298706 2 N s
104 1.279470 5 C pz 155 -1.206171 7 N s
115 -1.156148 5 C d -1 247 -1.108777 11 N px
Vector 215 Occ=0.000000D+00 E= 3.573888D+00
MO Center= 2.3D-02, 9.5D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.250065 7 N s 132 -2.027452 6 N s
249 1.072016 11 N pz 196 -0.986605 9 C s
104 0.978609 5 C pz 37 -0.912416 2 N s
192 -0.874080 9 C s 68 -0.865984 3 O s
102 -0.869060 5 C px 152 0.795366 7 N px
Vector 216 Occ=0.000000D+00 E= 3.624551D+00
MO Center= 5.1D-01, -4.3D-01, -5.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.387537 6 N s 159 -2.339756 7 N s
247 1.290280 11 N px 37 1.215160 2 N s
105 -1.182174 5 C s 246 -1.019572 11 N s
14 -0.982839 1 O s 196 0.953787 9 C s
41 0.845181 2 N s 104 -0.774143 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.636013D+00
MO Center= -1.7D-01, -8.7D-02, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.160361 2 N s 132 2.878454 6 N s
192 2.621812 9 C s 246 -2.551512 11 N s
41 2.217126 2 N s 105 -2.137189 5 C s
159 -1.946325 7 N s 196 1.815360 9 C s
104 -1.750105 5 C pz 248 -1.502305 11 N py
Vector 218 Occ=0.000000D+00 E= 3.684186D+00
MO Center= -1.5D-01, -3.5D-01, 4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.000961 5 C s 155 -2.790855 7 N s
192 2.051497 9 C s 266 -1.975374 12 H s
37 -1.789019 2 N s 250 1.533508 11 N s
128 1.503760 6 N s 41 -1.211872 2 N s
84 1.212973 4 H s 157 1.026275 7 N py
Vector 219 Occ=0.000000D+00 E= 3.722277D+00
MO Center= -1.5D-01, 1.4D-01, 3.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.860187 7 N s 101 3.755435 5 C s
37 -3.444312 2 N s 105 2.732369 5 C s
196 -2.735768 9 C s 132 -2.180117 6 N s
104 2.123557 5 C pz 41 -1.601879 2 N s
249 1.598196 11 N pz 102 -1.531794 5 C px
Vector 220 Occ=0.000000D+00 E= 3.753054D+00
MO Center= -4.4D-01, -4.4D-01, 7.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.947298 11 N s 192 -3.296164 9 C s
155 2.383372 7 N s 101 -2.074768 5 C s
157 -1.720731 7 N py 276 -1.555977 13 H s
195 -1.545435 9 C pz 37 -1.529841 2 N s
104 1.497568 5 C pz 14 1.458335 1 O s
Vector 221 Occ=0.000000D+00 E= 3.788609D+00
MO Center= -9.1D-01, -1.3D+00, 2.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.179368 7 N s 101 3.603937 5 C s
68 2.957866 3 O s 132 -2.868419 6 N s
84 -2.826339 4 H s 105 2.265895 5 C s
276 -2.069933 13 H s 37 -1.967215 2 N s
135 1.938017 6 N pz 39 -1.777798 2 N py
Vector 222 Occ=0.000000D+00 E= 3.831301D+00
MO Center= 7.7D-01, -3.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.504353 9 C s 159 -4.140240 7 N s
132 3.817782 6 N s 196 2.787611 9 C s
105 -2.331165 5 C s 248 -2.188072 11 N py
128 -1.946021 6 N s 249 1.786310 11 N pz
161 1.561067 7 N py 103 1.541027 5 C py
Vector 223 Occ=0.000000D+00 E= 3.848719D+00
MO Center= 1.6D-01, 9.9D-01, -7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.672374 5 C s 159 4.162543 7 N s
132 -3.810034 6 N s 192 3.521457 9 C s
105 2.710541 5 C s 246 -2.501716 11 N s
250 -2.368511 11 N s 158 2.118594 7 N pz
249 -2.015987 11 N pz 247 1.736399 11 N px
Vector 224 Occ=0.000000D+00 E= 3.921564D+00
MO Center= -4.6D-01, -4.4D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.180367 6 N s 159 -2.660057 7 N s
246 -2.630305 11 N s 101 2.385033 5 C s
250 -2.347649 11 N s 155 -2.188687 7 N s
128 2.128617 6 N s 192 2.115340 9 C s
196 1.703667 9 C s 10 -1.652870 1 O s
Vector 225 Occ=0.000000D+00 E= 4.095956D+00
MO Center= -2.7D-01, 1.7D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.237413 6 N s 155 -2.202267 7 N s
101 -2.065013 5 C s 158 -1.400579 7 N pz
132 -1.290406 6 N s 159 1.290469 7 N s
41 1.280296 2 N s 246 -1.188943 11 N s
126 -1.115280 6 N py 131 -1.113956 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.283381D+00
MO Center= -3.3D-01, 2.2D-01, 5.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.674340 6 N s 159 5.640397 7 N s
132 -4.432744 6 N s 155 -4.170437 7 N s
158 -2.081769 7 N pz 41 1.893280 2 N s
68 -1.704029 3 O s 192 1.684237 9 C s
131 -1.656049 6 N pz 37 -1.564070 2 N s
Vector 227 Occ=0.000000D+00 E= 4.310483D+00
MO Center= -9.5D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.016221 9 C s 219 -0.855853 10 O s
128 0.838472 6 N s 155 -0.835213 7 N s
132 -0.775725 6 N s 105 0.737012 5 C s
196 -0.654966 9 C s 246 -0.597078 11 N s
14 -0.571996 1 O s 138 0.568378 6 N d 0
Vector 228 Occ=0.000000D+00 E= 4.324612D+00
MO Center= 2.2D-01, 1.1D+00, -9.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.046319 6 N s 159 -3.779920 7 N s
192 -2.424215 9 C s 105 -2.200257 5 C s
196 2.088423 9 C s 155 1.938078 7 N s
219 1.808053 10 O s 174 -1.419011 8 H s
246 1.342461 11 N s 135 -1.313110 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.349939D+00
MO Center= -1.9D-01, 3.7D-01, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.974894 5 C s 37 -3.629220 2 N s
155 2.494495 7 N s 128 -1.991944 6 N s
158 1.388954 7 N pz 103 -1.369283 5 C py
246 -1.302617 11 N s 131 1.212894 6 N pz
159 -1.163773 7 N s 40 1.108227 2 N pz
Vector 230 Occ=0.000000D+00 E= 4.417194D+00
MO Center= -2.9D-01, 1.1D+00, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.526019 5 C s 37 -1.100524 2 N s
41 -1.000153 2 N s 40 0.715972 2 N pz
103 -0.697502 5 C py 64 -0.561194 3 O s
38 -0.537705 2 N px 68 0.522301 3 O s
140 0.520439 6 N d 2 136 -0.468780 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.460064D+00
MO Center= 2.0D-01, -2.4D-01, -1.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.862473 7 N s 64 0.821948 3 O s
101 -0.726618 5 C s 40 -0.717670 2 N pz
256 0.645811 11 N d 0 39 -0.625006 2 N py
132 0.557103 6 N s 38 0.518510 2 N px
246 0.471359 11 N s 261 -0.457800 11 N d 0
Vector 232 Occ=0.000000D+00 E= 4.490923D+00
MO Center= -2.5D-01, 2.1D-02, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.762166 6 N s 159 1.190665 7 N s
132 -1.166532 6 N s 41 -1.107156 2 N s
39 -0.908191 2 N py 155 -0.833274 7 N s
104 0.811871 5 C pz 103 -0.727764 5 C py
105 0.724041 5 C s 45 0.713734 2 N d -2
Vector 233 Occ=0.000000D+00 E= 4.519693D+00
MO Center= -2.9D-01, 4.3D-01, 3.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.045454 6 N s 101 -1.579164 5 C s
155 -0.897825 7 N s 64 -0.829882 3 O s
103 -0.794726 5 C py 246 0.745172 11 N s
250 0.632635 11 N s 129 0.583451 6 N px
170 -0.559812 7 N d 0 158 -0.546667 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.551616D+00
MO Center= -4.0D-02, 5.1D-01, -1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.774208 5 C s 128 -4.439168 6 N s
155 1.641195 7 N s 37 -1.627348 2 N s
105 1.485653 5 C s 246 -1.460980 11 N s
252 -1.207163 11 N py 103 1.194050 5 C py
130 1.083677 6 N py 131 0.981762 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.566722D+00
MO Center= -5.6D-01, -8.0D-02, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.215998 6 N s 159 -1.179385 7 N s
101 1.094660 5 C s 61 -1.082517 3 O px
103 -0.990704 5 C py 128 0.859791 6 N s
57 0.849030 3 O px 246 -0.834311 11 N s
43 -0.755887 2 N py 64 -0.729393 3 O s
Vector 236 Occ=0.000000D+00 E= 4.579078D+00
MO Center= -6.3D-02, 4.8D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.762552 5 C s 128 -2.475028 6 N s
105 2.223787 5 C s 37 -1.993701 2 N s
246 -1.985021 11 N s 250 -1.111953 11 N s
132 -1.103676 6 N s 155 1.083089 7 N s
196 -1.017000 9 C s 39 -0.994708 2 N py
Vector 237 Occ=0.000000D+00 E= 4.597230D+00
MO Center= -3.1D-01, -6.8D-01, 1.0D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.577596 5 C s 41 1.753930 2 N s
105 1.688868 5 C s 37 -1.601887 2 N s
196 -1.486101 9 C s 14 -1.418304 1 O s
246 -1.377946 11 N s 44 1.340077 2 N pz
108 -1.294449 5 C pz 43 -1.075903 2 N py
Vector 238 Occ=0.000000D+00 E= 4.621877D+00
MO Center= 5.4D-01, 5.9D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.353002 6 N s 155 3.127058 7 N s
159 -3.114079 7 N s 246 -2.395585 11 N s
128 -1.925891 6 N s 131 1.734218 6 N pz
134 1.649079 6 N py 135 -1.632076 6 N pz
158 1.516316 7 N pz 130 -1.428018 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646929D+00
MO Center= 7.2D-01, 2.9D-01, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.896994 2 N s 216 -0.892398 10 O px
212 0.714815 10 O px 101 -0.671156 5 C s
220 0.652429 10 O px 218 -0.544936 10 O pz
105 -0.505859 5 C s 246 0.488548 11 N s
116 -0.464287 5 C d 0 43 -0.454023 2 N py
Vector 240 Occ=0.000000D+00 E= 4.685316D+00
MO Center= -8.6D-03, 3.2D-01, -6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.914657 6 N s 159 -2.512341 7 N s
155 -1.516841 7 N s 128 1.232166 6 N s
41 -1.167419 2 N s 103 -1.133564 5 C py
196 0.964561 9 C s 192 0.955231 9 C s
130 -0.872327 6 N py 157 0.872691 7 N py
Vector 241 Occ=0.000000D+00 E= 4.694001D+00
MO Center= -2.4D-01, 5.9D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.977240 6 N s 159 -3.351788 7 N s
37 -2.109008 2 N s 192 1.581080 9 C s
155 -1.425965 7 N s 104 1.352126 5 C pz
39 -1.270485 2 N py 130 -1.208564 6 N py
195 1.204110 9 C pz 162 -1.007266 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.731057D+00
MO Center= 5.9D-01, 1.5D-01, -9.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.931107 6 N s 216 0.776277 10 O px
14 -0.702448 1 O s 155 -0.674836 7 N s
10 0.612145 1 O s 212 -0.611008 10 O px
43 -0.599893 2 N py 128 0.596825 6 N s
103 -0.552838 5 C py 50 0.518248 2 N d -2
Vector 243 Occ=0.000000D+00 E= 4.789848D+00
MO Center= -5.5D-02, 5.3D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.532342 7 N s 104 -2.101991 5 C pz
192 -1.919746 9 C s 159 -1.696781 7 N s
37 1.672796 2 N s 128 -1.575537 6 N s
132 1.546273 6 N s 195 -1.288645 9 C pz
105 -1.169680 5 C s 39 1.121739 2 N py
Vector 244 Occ=0.000000D+00 E= 4.816899D+00
MO Center= -9.0D-02, 4.0D-01, 1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.558112 7 N s 105 -1.783290 5 C s
128 -1.536635 6 N s 132 1.516548 6 N s
196 1.186083 9 C s 131 1.178022 6 N pz
130 -1.136752 6 N py 108 1.117370 5 C pz
68 0.966822 3 O s 103 -0.948887 5 C py
Vector 245 Occ=0.000000D+00 E= 4.829029D+00
MO Center= 3.0D-01, -5.2D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.816001 5 C s 41 2.621368 2 N s
37 1.956598 2 N s 128 1.855097 6 N s
104 -1.535150 5 C pz 132 -1.512345 6 N s
40 -1.315296 2 N pz 105 -1.230089 5 C s
260 -0.994263 11 N d -1 250 0.937879 11 N s
Vector 246 Occ=0.000000D+00 E= 4.873680D+00
MO Center= 8.3D-02, -5.6D-01, 2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.701523 7 N s 246 -1.778841 11 N s
132 -1.726367 6 N s 101 1.703253 5 C s
64 1.162971 3 O s 135 1.149159 6 N pz
104 -1.103142 5 C pz 155 -1.033427 7 N s
250 -0.832035 11 N s 223 -0.795125 10 O s
Vector 247 Occ=0.000000D+00 E= 4.902324D+00
MO Center= 1.6D-01, -7.4D-02, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.422854 2 N s 101 -1.295966 5 C s
103 1.108543 5 C py 266 -1.019515 12 H s
37 0.939194 2 N s 252 -0.903122 11 N py
68 -0.891278 3 O s 107 0.887771 5 C py
248 -0.815547 11 N py 99 0.772867 5 C py
Vector 248 Occ=0.000000D+00 E= 4.984541D+00
MO Center= -3.5D-02, 8.1D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.232723 6 N s 159 -5.212910 7 N s
135 -2.045544 6 N pz 158 2.031919 7 N pz
131 2.006811 6 N pz 246 1.911825 11 N s
128 -1.638885 6 N s 194 1.642826 9 C py
162 -1.304575 7 N pz 101 -1.280630 5 C s
Vector 249 Occ=0.000000D+00 E= 5.059498D+00
MO Center= 2.5D-02, 1.9D-01, -9.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.134047 7 N s 159 -2.303994 7 N s
128 -2.184990 6 N s 104 -1.889770 5 C pz
132 1.804989 6 N s 265 -1.732998 12 H s
41 1.635469 2 N s 37 1.606952 2 N s
105 1.503236 5 C s 250 -1.393808 11 N s
Vector 250 Occ=0.000000D+00 E= 5.088960D+00
MO Center= -1.9D-01, -8.6D-01, 7.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -1.675547 12 H s 128 1.531447 6 N s
118 1.386775 5 C d 2 246 1.369270 11 N s
51 1.267200 2 N d -1 10 -1.225070 1 O s
101 -1.207555 5 C s 43 1.140153 2 N py
14 1.119572 1 O s 248 -0.998546 11 N py
Vector 251 Occ=0.000000D+00 E= 5.133752D+00
MO Center= 5.4D-01, 5.3D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.808826 7 N s 132 -2.139010 6 N s
194 -1.979740 9 C py 250 -1.692947 11 N s
157 -1.606866 7 N py 206 -1.468102 9 C d -1
101 1.454212 5 C s 174 1.457939 8 H s
245 1.191674 11 N pz 248 -1.130492 11 N py
Vector 252 Occ=0.000000D+00 E= 5.217857D+00
MO Center= -3.9D-01, -8.7D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.418475 7 N s 132 -3.637956 6 N s
135 2.055732 6 N pz 10 2.020103 1 O s
14 -1.615164 1 O s 64 1.553087 3 O s
134 -1.298046 6 N py 41 1.199712 2 N s
275 -1.137785 13 H s 115 1.119892 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.324768D+00
MO Center= -2.4D-01, -2.6D-01, 6.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.307355 2 N s 104 -1.882521 5 C pz
155 1.762552 7 N s 64 -1.733503 3 O s
10 1.705892 1 O s 41 1.703248 2 N s
14 -1.644309 1 O s 101 -1.457671 5 C s
68 1.391905 3 O s 192 -1.388927 9 C s
Vector 254 Occ=0.000000D+00 E= 5.402797D+00
MO Center= 3.7D-02, 5.5D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.655201 7 N s 174 -2.433116 8 H s
250 2.385823 11 N s 265 2.384392 12 H s
128 -2.172785 6 N s 132 -1.765852 6 N s
192 -1.578707 9 C s 159 1.562017 7 N s
248 1.522674 11 N py 249 1.429678 11 N pz
Vector 255 Occ=0.000000D+00 E= 5.539083D+00
MO Center= 3.9D-01, -4.4D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.191200 11 N s 159 5.022030 7 N s
132 -4.128013 6 N s 68 -1.994221 3 O s
155 -1.847667 7 N s 192 -1.806545 9 C s
265 -1.730993 12 H s 174 1.636361 8 H s
161 -1.622233 7 N py 196 -1.428488 9 C s
Vector 256 Occ=0.000000D+00 E= 5.588951D+00
MO Center= -2.5D-01, 4.9D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.826956 6 N s 103 -1.092138 5 C py
154 -1.092898 7 N pz 246 -0.960282 11 N s
127 -0.911694 6 N pz 100 0.904315 5 C pz
153 0.839743 7 N py 192 0.820684 9 C s
14 -0.757252 1 O s 64 -0.704833 3 O s
Vector 257 Occ=0.000000D+00 E= 5.721923D+00
MO Center= 1.5D-01, -3.5D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.132844 6 N s 159 -3.054002 7 N s
219 -2.954707 10 O s 41 -2.329911 2 N s
192 2.326780 9 C s 196 1.859798 9 C s
105 -1.327715 5 C s 8 -1.315699 1 O py
191 -1.293271 9 C pz 108 1.200808 5 C pz
Vector 258 Occ=0.000000D+00 E= 5.816214D+00
MO Center= 7.7D-01, 1.6D-01, -1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.253550 10 O s 192 -3.590785 9 C s
159 3.184844 7 N s 132 -2.967264 6 N s
191 2.578372 9 C pz 196 -2.561806 9 C s
105 2.446119 5 C s 195 2.029064 9 C pz
218 1.806038 10 O pz 222 1.520324 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.895560D+00
MO Center= -7.2D-01, -3.3D-01, 1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.838494 2 N s 104 -1.817451 5 C pz
63 -1.629718 3 O pz 219 -1.606938 10 O s
37 1.551841 2 N s 159 -1.436665 7 N s
40 -1.400501 2 N pz 128 -1.395953 6 N s
36 -1.385096 2 N pz 246 -1.301469 11 N s
Vector 260 Occ=0.000000D+00 E= 6.406509D+00
MO Center= -6.6D-02, -7.4D-01, 7.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.681922 6 N s 72 0.555166 3 O d -2
21 -0.493741 1 O d 1 246 -0.444074 11 N s
20 0.421111 1 O d 0 159 -0.370146 7 N s
132 0.365126 6 N s 103 -0.358017 5 C py
227 0.355260 10 O d -2 105 0.352717 5 C s
Vector 261 Occ=0.000000D+00 E= 6.410777D+00
MO Center= 9.6D-01, 2.6D-01, -1.6D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.726444 10 O d -2 228 0.471513 10 O d -1
231 -0.456205 10 O d 2 232 -0.389559 10 O d -2
128 -0.354427 6 N s 21 0.295666 1 O d 1
72 -0.281711 3 O d -2 20 -0.257956 1 O d 0
233 -0.250988 10 O d -1 236 0.244949 10 O d 2
Vector 262 Occ=0.000000D+00 E= 6.447886D+00
MO Center= -7.9D-01, -6.6D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.705089 3 O d -2 101 0.644120 5 C s
75 0.513463 3 O d 1 159 0.514805 7 N s
10 0.455408 1 O s 21 0.449876 1 O d 1
77 -0.428351 3 O d -2 41 -0.407965 2 N s
196 0.394056 9 C s 74 -0.372668 3 O d 0
Vector 263 Occ=0.000000D+00 E= 6.469056D+00
MO Center= 1.4D+00, 7.4D-01, -2.6D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.660756 9 C s 105 1.533089 5 C s
195 1.502885 9 C pz 219 1.390596 10 O s
155 -1.278863 7 N s 159 1.007346 7 N s
246 -1.010552 11 N s 231 -0.824819 10 O d 2
108 -0.811188 5 C pz 193 -0.801776 9 C px
Vector 264 Occ=0.000000D+00 E= 6.495876D+00
MO Center= -8.0D-01, -6.8D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.915431 2 N s 132 -0.846245 6 N s
103 0.813854 5 C py 159 0.662951 7 N s
75 0.631662 3 O d 1 74 -0.584861 3 O d 0
38 0.496472 2 N px 128 -0.447104 6 N s
20 0.430518 1 O d 0 80 -0.427111 3 O d 1
Vector 265 Occ=0.000000D+00 E= 6.558622D+00
MO Center= -3.5D-01, -1.6D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.073226 11 N s 19 0.925162 1 O d -1
37 -0.861083 2 N s 41 -0.854820 2 N s
192 -0.793074 9 C s 132 -0.771401 6 N s
250 0.690945 11 N s 40 0.662382 2 N pz
24 -0.637500 1 O d -1 159 0.633078 7 N s
Vector 266 Occ=0.000000D+00 E= 6.591772D+00
MO Center= -1.9D-01, -1.9D+00, 1.5D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.260652 1 O s 14 1.123444 1 O s
11 -0.875571 1 O px 275 -0.792861 13 H s
246 -0.784774 11 N s 39 0.729803 2 N py
250 -0.698862 11 N s 104 -0.641764 5 C pz
21 0.632072 1 O d 1 64 -0.563358 3 O s
Vector 267 Occ=0.000000D+00 E= 6.675354D+00
MO Center= 1.4D+00, 7.5D-01, -2.6D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.876669 10 O d 0 234 -0.675670 10 O d 0
230 -0.542589 10 O d 1 220 -0.500322 10 O px
207 -0.481041 9 C d 0 159 0.463226 7 N s
231 -0.435158 10 O d 2 132 -0.431643 6 N s
235 0.417573 10 O d 1 236 0.334002 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.709171D+00
MO Center= -5.0D-01, -1.3D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.586369 3 O s 159 -1.454125 7 N s
40 -1.263545 2 N pz 14 -1.056267 1 O s
68 1.060441 3 O s 66 -1.036232 3 O py
132 1.004362 6 N s 103 0.953363 5 C py
10 -0.939296 1 O s 101 -0.894932 5 C s
Vector 269 Occ=0.000000D+00 E= 6.772749D+00
MO Center= -7.3D-01, -8.2D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.246370 2 N s 64 -2.627044 3 O s
10 -1.986429 1 O s 68 -1.490504 3 O s
196 1.444857 9 C s 66 1.311756 3 O py
83 1.252302 4 H s 105 -1.061776 5 C s
104 -0.863823 5 C pz 108 0.826958 5 C pz
Vector 270 Occ=0.000000D+00 E= 6.812220D+00
MO Center= -6.8D-01, -9.2D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.155311 1 O s 39 2.047193 2 N py
10 2.015262 1 O s 159 -1.389736 7 N s
132 1.372302 6 N s 68 -1.249645 3 O s
43 0.896861 2 N py 275 -0.889659 13 H s
64 -0.848043 3 O s 67 0.816374 3 O pz
Vector 271 Occ=0.000000D+00 E= 6.851450D+00
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.575990 9 C s 219 -2.562424 10 O s
132 2.178156 6 N s 159 -1.946973 7 N s
223 -1.694160 10 O s 222 -1.521038 10 O pz
196 1.262634 9 C s 250 -1.056107 11 N s
246 -1.035309 11 N s 230 0.895390 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.897154D+00
MO Center= 1.4D+00, 7.6D-01, -2.6D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.315262 9 C d -1 221 1.061814 10 O py
228 -0.975893 10 O d -1 233 0.952489 10 O d -1
248 0.778034 11 N py 246 0.751504 11 N s
205 -0.647511 9 C d -2 157 0.543111 7 N py
192 -0.545566 9 C s 155 -0.536131 7 N s
Vector 273 Occ=0.000000D+00 E= 6.999237D+00
MO Center= -1.0D+00, -2.3D-01, 2.3D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.151278 4 H s 67 -1.791395 3 O pz
68 1.665647 3 O s 64 -1.131505 3 O s
78 1.134074 3 O d -1 73 -1.065488 3 O d -1
159 -0.810773 7 N s 39 -0.792946 2 N py
90 0.776412 4 H py 66 0.719611 3 O py
Vector 274 Occ=0.000000D+00 E= 7.014691D+00
MO Center= -1.3D-01, -2.0D+00, 1.4D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.549824 2 N s 12 -1.805413 1 O py
275 -1.778927 13 H s 14 -1.760500 1 O s
23 0.950518 1 O d -2 18 -0.924150 1 O d -2
192 0.863129 9 C s 41 0.758706 2 N s
246 -0.720888 11 N s 10 0.716520 1 O s
Vector 275 Occ=0.000000D+00 E= 2.352657D+01
MO Center= 1.0D-01, 3.8D-02, -1.0D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.035660 5 C s 92 -1.839753 5 C s
101 -1.623247 5 C s 246 1.289141 11 N s
192 -1.205701 9 C s 37 1.019580 2 N s
184 0.978395 9 C s 183 -0.884282 9 C s
97 -0.875626 5 C s 219 0.863572 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372682D+01
MO Center= 6.8D-01, 4.8D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.056582 9 C s 183 -1.843818 9 C s
219 1.746926 10 O s 192 -1.244379 9 C s
196 1.115636 9 C s 105 -1.068078 5 C s
188 -1.069580 9 C s 93 -0.989175 5 C s
195 0.930264 9 C pz 92 0.886506 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498612D+01
MO Center= -2.3D-01, 7.1D-01, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.475004 5 C s 147 -1.408363 7 N s
146 1.325107 7 N s 29 -1.253969 2 N s
28 1.177372 2 N s 120 -1.181501 6 N s
119 1.112245 6 N s 128 -0.881640 6 N s
250 -0.868236 11 N s 192 0.786857 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516872D+01
MO Center= -3.5D-01, 3.1D-02, 5.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.839273 2 N s 28 1.717343 2 N s
147 1.191339 7 N s 146 -1.114762 7 N s
120 0.646724 6 N s 192 -0.639727 9 C s
104 0.614572 5 C pz 119 -0.605390 6 N s
41 -0.597781 2 N s 250 0.595028 11 N s
Vector 279 Occ=0.000000D+00 E= 3.520720D+01
MO Center= 1.1D-01, 5.8D-01, -4.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.448562 11 N s 237 1.356917 11 N s
120 -1.269049 6 N s 119 1.187072 6 N s
147 1.141953 7 N s 146 -1.067555 7 N s
159 -0.847387 7 N s 128 -0.786777 6 N s
103 0.611703 5 C py 155 0.546969 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528255D+01
MO Center= 1.9D-01, 3.6D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.683756 11 N s 237 1.573593 11 N s
120 1.360114 6 N s 119 -1.269323 6 N s
246 -1.055295 11 N s 128 0.890514 6 N s
147 -0.745594 7 N s 146 0.695495 7 N s
195 0.658056 9 C pz 250 -0.600315 11 N s
Vector 281 Occ=0.000000D+00 E= 4.953115D+01
MO Center= -2.4D-01, -1.8D+00, 1.5D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.181387 1 O s 1 2.086896 1 O s
41 -2.006916 2 N s 14 1.140456 1 O s
56 -0.872587 3 O s 55 0.834847 3 O s
10 -0.808768 1 O s 68 0.602248 3 O s
108 0.476990 5 C pz 196 0.468756 9 C s
Vector 282 Occ=0.000000D+00 E= 4.955410D+01
MO Center= -8.9D-01, -4.5D-01, 2.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.170068 3 O s 55 2.074989 3 O s
68 1.287593 3 O s 64 -0.965623 3 O s
2 0.870765 1 O s 41 -0.842603 2 N s
1 -0.832563 1 O s 132 0.605406 6 N s
14 -0.577280 1 O s 44 -0.546846 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.966894D+01
MO Center= 1.4D+00, 7.6D-01, -2.6D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340655 10 O s 210 2.235989 10 O s
195 -0.754019 9 C pz 219 -0.701016 10 O s
128 -0.510371 6 N s 223 -0.452437 10 O s
105 -0.428893 5 C s 215 0.424013 10 O s
155 0.404792 7 N s 193 0.405326 9 C px
center of mass
--------------
x = 0.11703175 y = 0.04820411 z = -0.03026977
moments of inertia (a.u.)
------------------
1770.822333723917 -92.883167227808 505.617678217740
-92.883167227808 1406.096193838501 477.558202194078
505.617678217740 477.558202194078 890.205072491977
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.764096 -3.737197 -3.737197 6.710299
1 0 1 0 -0.670698 -0.851614 -0.851614 1.032529
1 0 0 1 0.687169 0.451135 0.451135 -0.215101
2 2 0 0 -29.266136 -83.892985 -83.892985 138.519834
2 1 1 0 3.830724 -22.851554 -22.851554 49.533832
2 1 0 1 -7.442944 127.806078 127.806078 -263.055101
2 0 2 0 -10.495989 -177.193254 -177.193254 343.890518
2 0 1 1 -11.415943 120.291014 120.291014 -251.997971
2 0 0 2 -17.053431 -305.541098 -305.541098 594.028765
Line search:
step= 1.00 grad=-3.5D-03 hess= 1.3D-03 energy= -522.552381 mode=downhill
new step= 1.28 predicted energy= -522.552490
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 5
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.10511531 -2.08029156 1.37339962
2 N 7.0000 -0.51344937 -0.80614203 1.26810981
3 O 8.0000 -1.04147117 -0.20007026 2.32266975
4 H 1.0000 -1.28203445 -0.88139636 2.98799304
5 C 6.0000 -0.06382546 -0.09330209 0.27284878
6 N 7.0000 -0.45882858 1.27519674 0.16284800
7 N 7.0000 0.03801897 1.68188013 -0.89280204
8 H 1.0000 -0.10539222 2.65578027 -1.20984409
9 C 6.0000 0.83820595 0.61511744 -1.66676277
10 O 8.0000 1.39137884 0.76750963 -2.67656356
11 N 7.0000 0.66672304 -0.46514944 -0.78663026
12 H 1.0000 1.10472611 -1.37009416 -0.95549727
13 H 1.0000 -0.81777870 -2.68402140 1.06181290
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.5391794771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.8623338281 1.0371586392 -0.1177191438
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1263.0
Time prior to 1st pass: 1263.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5521417447 -9.92D+02 3.58D-04 2.02D-03 1276.9
d= 0,ls=0.0,diis 2 -522.5524583347 -3.17D-04 6.32D-05 1.30D-04 1290.3
d= 0,ls=0.0,diis 3 -522.5523982504 6.01D-05 5.30D-05 6.27D-04 1303.8
d= 0,ls=0.0,diis 4 -522.5524714398 -7.32D-05 1.34D-05 2.17D-05 1317.3
d= 0,ls=0.0,diis 5 -522.5524737572 -2.32D-06 4.24D-06 3.66D-06 1330.9
d= 0,ls=0.0,diis 6 -522.5524740818 -3.25D-07 1.20D-06 2.63D-07 1344.4
Total DFT energy = -522.552474081757
One electron energy = -1616.268567565200
Coulomb energy = 689.286700269520
Exchange-Corr. energy = -65.109786263168
Nuclear repulsion energy = 469.539179477091
Numeric. integr. density = 66.000010483800
Total iterative time = 81.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961896D+01
MO Center= -1.1D-01, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551328 1 O s 2 0.469657 1 O s
41 -0.030171 2 N s 14 0.027678 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961768D+01
MO Center= -1.0D+00, -2.0D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551323 3 O s 56 0.469644 3 O s
68 0.029668 3 O s 41 -0.029123 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954179D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495154D+01
MO Center= -5.1D-01, -8.1D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557501 2 N s 29 0.465552 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487826D+01
MO Center= 3.8D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485683D+01
MO Center= -4.6D-01, 1.3D+00, 1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557324 6 N s 120 0.465704 6 N s
128 -0.030994 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480339D+01
MO Center= 6.7D-01, -4.7D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075190D+01
MO Center= -6.4D-02, -9.3D-02, 2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.562999 5 C s 93 0.462918 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073698D+01
MO Center= 8.4D-01, 6.2D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563070 9 C s 184 0.462867 9 C s
Vector 10 Occ=2.000000D+00 E=-1.634527D+00
MO Center= -5.4D-01, -9.2D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.365483 2 N s 60 0.275346 3 O s
6 0.265893 1 O s 41 0.243340 2 N s
64 0.217861 3 O s 10 0.206175 1 O s
68 -0.169786 3 O s 37 0.165756 2 N s
29 -0.130729 2 N s 14 -0.119335 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568863D+00
MO Center= -1.4D-02, 1.0D+00, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.331800 7 N s 124 0.309860 6 N s
128 0.175729 6 N s 155 0.175755 7 N s
188 0.136196 9 C s 242 0.127606 11 N s
97 0.126527 5 C s 246 0.123725 11 N s
147 -0.120150 7 N s 120 -0.112488 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495060D+00
MO Center= -4.9D-01, -1.0D+00, 1.4D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.367846 1 O s 60 -0.362425 3 O s
10 0.305638 1 O s 64 -0.294589 3 O s
68 0.179122 3 O s 14 -0.148331 1 O s
2 -0.126965 1 O s 56 0.124643 3 O s
35 -0.116568 2 N py 215 0.116174 10 O s
Vector 13 Occ=2.000000D+00 E=-1.489401D+00
MO Center= 9.7D-01, 6.3D-01, -1.9D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.449116 10 O s 219 0.310720 10 O s
188 0.255899 9 C s 211 -0.156102 10 O s
124 -0.116458 6 N s 60 0.110398 3 O s
218 0.102673 10 O pz 210 -0.097669 10 O s
184 -0.097130 9 C s 64 0.095169 3 O s
Vector 14 Occ=2.000000D+00 E=-1.404491D+00
MO Center= 3.1D-01, -4.9D-02, -4.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.381148 11 N s 246 0.253154 11 N s
97 0.239652 5 C s 151 -0.197550 7 N s
238 -0.139640 11 N s 6 -0.121473 1 O s
124 -0.108905 6 N s 10 -0.103030 1 O s
215 -0.099123 10 O s 93 -0.089642 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321762D+00
MO Center= -2.0D-01, -4.1D-01, 6.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.250914 2 N s 97 0.215692 5 C s
242 -0.210317 11 N s 37 0.206217 2 N s
60 -0.200226 3 O s 246 -0.181635 11 N s
6 -0.170903 1 O s 64 -0.170421 3 O s
10 -0.146607 1 O s 41 -0.143665 2 N s
Vector 16 Occ=2.000000D+00 E=-1.212246D+00
MO Center= -9.6D-02, 8.7D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308129 7 N s 124 -0.270189 6 N s
155 0.270759 7 N s 128 -0.261314 6 N s
33 0.184844 2 N s 132 0.129992 6 N s
37 0.129081 2 N s 41 -0.127858 2 N s
196 0.128069 9 C s 99 -0.125470 5 C py
Vector 17 Occ=2.000000D+00 E=-1.110579D+00
MO Center= 2.8D-01, 4.5D-01, -6.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.337918 7 N s 132 -0.267506 6 N s
188 -0.221575 9 C s 196 -0.188898 9 C s
244 -0.152606 11 N py 242 0.151086 11 N s
154 0.132860 7 N pz 126 0.130586 6 N py
192 -0.130620 9 C s 105 0.127422 5 C s
Vector 18 Occ=2.000000D+00 E=-1.088328D+00
MO Center= -1.5D-01, -3.0D-01, 4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235695 5 C s 33 -0.175952 2 N s
36 -0.144965 2 N pz 60 0.144425 3 O s
245 0.137041 11 N pz 64 0.136192 3 O s
37 -0.133936 2 N s 63 0.130956 3 O pz
8 -0.128640 1 O py 155 0.113799 7 N s
Vector 19 Occ=2.000000D+00 E=-1.064120D+00
MO Center= -2.1D-01, -1.0D+00, 8.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221032 1 O py 35 -0.193555 2 N py
4 0.148045 1 O py 159 -0.138268 7 N s
63 0.129627 3 O pz 12 0.126990 1 O py
31 -0.127119 2 N py 275 -0.114192 13 H s
245 0.100192 11 N pz 274 -0.099356 13 H s
Vector 20 Occ=2.000000D+00 E=-1.014465D+00
MO Center= -2.1D-01, -2.8D-01, 6.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.207130 2 N pz 63 -0.200110 3 O pz
245 0.179506 11 N pz 100 -0.158170 5 C pz
188 -0.154520 9 C s 32 0.138419 2 N pz
59 -0.134029 3 O pz 132 0.129086 6 N s
241 0.120364 11 N pz 67 -0.115387 3 O pz
Vector 21 Occ=2.000000D+00 E=-9.837325D-01
MO Center= -1.6D-01, 4.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.180792 6 N pz 153 0.162637 7 N py
99 0.153378 5 C py 128 0.138139 6 N s
154 -0.130603 7 N pz 174 0.125026 8 H s
123 0.124326 6 N pz 126 -0.120492 6 N py
149 0.113463 7 N py 34 0.111212 2 N px
Vector 22 Occ=2.000000D+00 E=-9.664471D-01
MO Center= -3.1D-01, -2.3D-01, 6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.201098 7 N s 34 0.191869 2 N px
10 0.154512 1 O s 37 -0.150619 2 N s
35 0.142357 2 N py 132 -0.135964 6 N s
30 0.126807 2 N px 98 0.125924 5 C px
7 0.121332 1 O px 38 0.116802 2 N px
Vector 23 Occ=2.000000D+00 E=-9.428190D-01
MO Center= 5.6D-01, 2.6D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258618 11 N py 159 0.198518 7 N s
153 0.197297 7 N py 265 -0.187277 12 H s
190 -0.183803 9 C py 240 0.176060 11 N py
132 -0.147299 6 N s 264 -0.132301 12 H s
149 0.131373 7 N py 186 -0.125364 9 C py
Vector 24 Occ=2.000000D+00 E=-9.177745D-01
MO Center= 2.5D-03, 3.7D-01, -9.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.189702 7 N px 125 0.152772 6 N px
10 -0.148162 1 O s 7 -0.134199 1 O px
156 0.134226 7 N px 159 -0.131381 7 N s
148 0.122792 7 N px 189 0.110994 9 C px
154 0.105653 7 N pz 6 -0.100979 1 O s
Vector 25 Occ=2.000000D+00 E=-8.571113D-01
MO Center= 1.2D+00, 7.1D-01, -2.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.420507 10 O s 215 0.287570 10 O s
218 -0.284508 10 O pz 188 -0.219187 9 C s
214 -0.205711 10 O pz 192 -0.178884 9 C s
216 0.159799 10 O px 191 0.156473 9 C pz
222 -0.148896 10 O pz 105 0.121589 5 C s
Vector 26 Occ=2.000000D+00 E=-8.548035D-01
MO Center= -7.0D-01, -4.0D-01, 1.7D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.290126 3 O py 64 0.290826 3 O s
159 0.289567 7 N s 132 -0.267004 6 N s
66 0.206153 3 O py 58 0.201973 3 O py
60 0.192157 3 O s 83 -0.139812 4 H s
8 0.119258 1 O py 9 -0.111602 1 O pz
Vector 27 Occ=2.000000D+00 E=-8.223745D-01
MO Center= 4.8D-01, 2.5D-01, -8.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.182308 10 O px 189 0.177202 9 C px
220 0.139640 10 O px 7 0.128858 1 O px
125 -0.129391 6 N px 243 0.123790 11 N px
212 0.122561 10 O px 10 0.120950 1 O s
185 0.118898 9 C px 218 0.115005 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.187897D-01
MO Center= -1.7D-01, -7.5D-01, 9.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.242771 1 O px 10 0.222660 1 O s
11 0.179773 1 O px 3 0.168107 1 O px
61 -0.155850 3 O px 6 0.145343 1 O s
65 -0.129110 3 O px 152 0.119642 7 N px
275 -0.115193 13 H s 9 0.110025 1 O pz
Vector 29 Occ=2.000000D+00 E=-7.891972D-01
MO Center= -7.4D-02, 1.1D+00, -4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.389347 6 N s 124 0.229078 6 N s
126 0.206355 6 N py 217 0.172102 10 O py
127 0.165447 6 N pz 125 -0.164215 6 N px
155 -0.156982 7 N s 130 0.152336 6 N py
122 0.139868 6 N py 221 0.129841 10 O py
Vector 30 Occ=2.000000D+00 E=-7.767353D-01
MO Center= 2.2D-01, 5.4D-02, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.194051 3 O px 243 -0.177872 11 N px
65 0.167164 3 O px 98 -0.160991 5 C px
216 0.158249 10 O px 247 -0.139930 11 N px
57 0.131866 3 O px 220 0.120283 10 O px
239 -0.115927 11 N px 102 -0.109904 5 C px
Vector 31 Occ=2.000000D+00 E=-7.667578D-01
MO Center= -2.9D-01, -1.6D+00, 1.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.376116 1 O pz 13 0.337921 1 O pz
5 0.258640 1 O pz 62 0.167143 3 O py
41 0.164258 2 N s 159 0.158543 7 N s
132 -0.155103 6 N s 7 -0.152262 1 O px
196 -0.137148 9 C s 66 0.135227 3 O py
Vector 32 Occ=2.000000D+00 E=-7.053877D-01
MO Center= 8.8D-01, 8.3D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.349706 10 O py 221 0.282446 10 O py
213 0.240615 10 O py 159 -0.185237 7 N s
128 -0.170316 6 N s 41 0.128408 2 N s
216 -0.125207 10 O px 127 -0.111318 6 N pz
154 0.101639 7 N pz 134 0.098106 6 N py
Vector 33 Occ=2.000000D+00 E=-6.764709D-01
MO Center= -6.6D-02, -2.7D-01, 4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.238077 3 O px 65 0.220628 3 O px
34 -0.194586 2 N px 243 0.183305 11 N px
247 0.166655 11 N px 57 0.163430 3 O px
38 -0.162464 2 N px 159 0.154643 7 N s
216 -0.139283 10 O px 132 -0.129509 6 N s
Vector 34 Occ=0.000000D+00 E=-5.655174D-01
MO Center= -1.6D-01, 7.2D-01, -4.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.233445 6 N px 156 -0.228453 7 N px
125 0.224438 6 N px 152 -0.216185 7 N px
34 -0.200344 2 N px 38 -0.187543 2 N px
121 0.147682 6 N px 148 -0.140995 7 N px
127 0.135889 6 N pz 131 0.135560 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.135662D-01
MO Center= -1.0D-01, 2.4D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.380238 5 C px 41 0.338400 2 N s
98 0.290545 5 C px 129 -0.273153 6 N px
104 0.270799 5 C pz 38 -0.257072 2 N px
125 -0.216444 6 N px 68 -0.200540 3 O s
34 -0.196407 2 N px 94 0.184370 5 C px
Vector 36 Occ=0.000000D+00 E=-3.697252D-01
MO Center= 7.8D-01, 4.6D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.489425 9 C px 189 0.321206 9 C px
195 0.265566 9 C pz 247 -0.251705 11 N px
220 -0.245674 10 O px 216 -0.209569 10 O px
185 0.204976 9 C px 191 0.189702 9 C pz
102 0.182045 5 C px 194 0.170495 9 C py
Vector 37 Occ=0.000000D+00 E=-3.566062D-01
MO Center= -4.8D-01, -1.6D+00, 7.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -0.884113 2 N s 14 0.824487 1 O s
10 0.586525 1 O s 276 -0.496525 13 H s
37 -0.393483 2 N s 43 0.302895 2 N py
39 0.276801 2 N py 6 0.269335 1 O s
246 0.256380 11 N s 155 0.225564 7 N s
Vector 38 Occ=0.000000D+00 E=-3.404195D-01
MO Center= -5.2D-01, -5.3D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.778377 6 N s 68 0.702462 3 O s
84 -0.462315 4 H s 128 0.427681 6 N s
64 0.419932 3 O s 41 -0.409186 2 N s
103 -0.276036 5 C py 159 -0.252202 7 N s
162 -0.252138 7 N pz 102 0.239102 5 C px
Vector 39 Occ=0.000000D+00 E=-3.247881D-01
MO Center= 1.6D-01, 1.7D-01, -3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.878191 2 N s 196 -0.808039 9 C s
155 0.588928 7 N s 132 0.561217 6 N s
246 0.554060 11 N s 37 0.507264 2 N s
192 -0.506252 9 C s 14 -0.420607 1 O s
266 -0.374082 12 H s 162 -0.339189 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.070309D-01
MO Center= -4.6D-01, -1.9D-01, 4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.194165 2 N s 37 0.873302 2 N s
105 -0.759312 5 C s 175 0.477842 8 H s
132 -0.441810 6 N s 43 0.393645 2 N py
108 -0.381684 5 C pz 33 0.373788 2 N s
155 -0.370367 7 N s 196 -0.360225 9 C s
Vector 41 Occ=0.000000D+00 E=-2.929562D-01
MO Center= -2.3D-01, 7.3D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.122125 6 N s 159 -1.125247 7 N s
175 0.632465 8 H s 84 0.591179 4 H s
41 -0.566027 2 N s 105 -0.401161 5 C s
196 0.395443 9 C s 176 0.364365 8 H s
266 -0.355286 12 H s 68 -0.347473 3 O s
Vector 42 Occ=0.000000D+00 E=-2.785790D-01
MO Center= -4.7D-02, -3.0D-01, 5.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.191811 6 N s 159 -1.067945 7 N s
105 -1.051739 5 C s 41 -0.575716 2 N s
192 0.567307 9 C s 266 0.522270 12 H s
14 0.504506 1 O s 37 -0.451890 2 N s
44 0.436958 2 N pz 196 -0.388036 9 C s
Vector 43 Occ=0.000000D+00 E=-2.641244D-01
MO Center= -1.1D-01, -1.1D+00, 7.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.700765 6 N s 276 -0.672214 13 H s
84 0.634530 4 H s 196 -0.615975 9 C s
68 -0.507620 3 O s 267 0.441303 12 H s
14 0.438350 1 O s 266 0.438289 12 H s
246 -0.402639 11 N s 85 0.394266 4 H s
Vector 44 Occ=0.000000D+00 E=-2.453203D-01
MO Center= 2.6D-01, 2.1D-01, -7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.795516 9 C s 105 -1.114682 5 C s
192 0.904500 9 C s 132 -0.870484 6 N s
108 0.702553 5 C pz 250 0.649738 11 N s
253 0.606094 11 N pz 162 0.587695 7 N pz
41 -0.531659 2 N s 199 0.418445 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.380655D-01
MO Center= 1.6D-01, 5.3D-01, -3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.981455 9 C s 108 -0.861391 5 C pz
68 -0.802727 3 O s 41 0.737886 2 N s
105 -0.729400 5 C s 192 0.594847 9 C s
14 0.551372 1 O s 84 0.433823 4 H s
276 -0.417331 13 H s 44 0.390584 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.279419D-01
MO Center= 1.8D-01, 4.3D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.623381 6 N s 106 0.931234 5 C px
108 -0.905640 5 C pz 41 0.881616 2 N s
159 -0.861114 7 N s 276 0.826724 13 H s
162 -0.659023 7 N pz 223 -0.543046 10 O s
160 0.471232 7 N px 199 -0.469808 9 C pz
Vector 47 Occ=0.000000D+00 E=-2.125149D-01
MO Center= 1.4D-01, -5.2D-01, 8.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.981447 2 N s 159 -1.751504 7 N s
107 1.709241 5 C py 196 -1.307529 9 C s
101 1.208314 5 C s 14 -1.170855 1 O s
135 -1.035545 6 N pz 132 0.930673 6 N s
108 -0.882707 5 C pz 134 0.824565 6 N py
Vector 48 Occ=0.000000D+00 E=-1.933606D-01
MO Center= 4.0D-02, -5.5D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.012776 6 N s 159 -6.707176 7 N s
162 -2.387635 7 N pz 135 -1.932688 6 N pz
107 -1.580411 5 C py 105 1.520716 5 C s
108 1.175680 5 C pz 252 1.019881 11 N py
14 -0.971693 1 O s 161 0.955167 7 N py
Vector 49 Occ=0.000000D+00 E=-1.897757D-01
MO Center= -1.8D-01, 5.4D-02, 9.6D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.122968 7 N s 106 0.957423 5 C px
197 -0.835671 9 C px 160 -0.714618 7 N px
14 -0.702900 1 O s 68 0.665904 3 O s
134 -0.564800 6 N py 105 -0.554624 5 C s
132 -0.519417 6 N s 42 0.507745 2 N px
Vector 50 Occ=0.000000D+00 E=-1.816341D-01
MO Center= -1.4D-01, 5.1D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.081841 6 N s 159 -2.662531 7 N s
105 1.266812 5 C s 253 -1.250750 11 N pz
107 -1.116866 5 C py 161 0.918362 7 N py
44 -0.858712 2 N pz 68 0.808912 3 O s
160 0.740336 7 N px 42 0.682728 2 N px
Vector 51 Occ=0.000000D+00 E=-1.742632D-01
MO Center= 2.9D-03, 5.7D-01, 2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.085497 6 N s 159 -2.798200 7 N s
108 -2.070419 5 C pz 41 1.898875 2 N s
68 -1.541710 3 O s 250 -1.536036 11 N s
199 0.995950 9 C pz 44 0.950348 2 N pz
161 0.948170 7 N py 84 0.896683 4 H s
Vector 52 Occ=0.000000D+00 E=-1.615196D-01
MO Center= 8.6D-01, 7.3D-02, -1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.445391 9 C s 41 -2.885131 2 N s
198 -1.852547 9 C py 108 1.737595 5 C pz
68 1.296249 3 O s 252 1.217912 11 N py
101 -1.117359 5 C s 161 1.016199 7 N py
132 -0.917579 6 N s 199 0.800135 9 C pz
Vector 53 Occ=0.000000D+00 E=-1.550150D-01
MO Center= -3.3D-01, -1.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.390433 2 N s 159 3.229153 7 N s
108 -3.208536 5 C pz 68 -2.620739 3 O s
196 -2.491793 9 C s 106 1.950353 5 C px
132 -1.824351 6 N s 14 -1.307017 1 O s
135 1.216846 6 N pz 44 1.185323 2 N pz
Vector 54 Occ=0.000000D+00 E=-1.501966D-01
MO Center= -8.8D-02, -7.5D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.577819 9 C s 252 -1.860483 11 N py
107 1.513601 5 C py 14 -1.491447 1 O s
41 1.420030 2 N s 43 -1.342745 2 N py
44 1.103584 2 N pz 108 0.981169 5 C pz
250 -0.977191 11 N s 68 -0.860515 3 O s
Vector 55 Occ=0.000000D+00 E=-1.408595D-01
MO Center= -4.4D-01, -1.6D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.861387 2 N s 196 -2.561866 9 C s
44 2.456448 2 N pz 68 -2.353689 3 O s
199 -1.753297 9 C pz 105 1.682181 5 C s
250 1.309928 11 N s 85 -1.251390 4 H s
276 -1.034574 13 H s 43 -0.992235 2 N py
Vector 56 Occ=0.000000D+00 E=-1.332585D-01
MO Center= -1.7D-01, -4.5D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.798484 7 N s 132 -6.741529 6 N s
68 3.129509 3 O s 162 2.458688 7 N pz
41 -2.419619 2 N s 135 2.368006 6 N pz
107 -2.089833 5 C py 44 -2.056327 2 N pz
42 1.971127 2 N px 43 -1.847640 2 N py
Vector 57 Occ=0.000000D+00 E=-1.213940D-01
MO Center= -3.8D-01, 5.5D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.173210 9 C s 107 -2.570897 5 C py
176 1.977710 8 H s 41 -1.887289 2 N s
250 -1.888133 11 N s 267 -1.712211 12 H s
161 -1.623848 7 N py 134 1.383223 6 N py
42 -1.299900 2 N px 198 -1.112196 9 C py
Vector 58 Occ=0.000000D+00 E=-1.192903D-01
MO Center= 3.4D-01, -4.7D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.689807 9 C s 105 -2.686726 5 C s
250 -2.163591 11 N s 267 -1.971857 12 H s
159 1.821602 7 N s 134 -1.741462 6 N py
68 1.339853 3 O s 84 -1.106961 4 H s
108 1.106213 5 C pz 162 1.096508 7 N pz
Vector 59 Occ=0.000000D+00 E=-1.119409D-01
MO Center= 8.0D-01, 2.7D-01, -7.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.481408 5 C s 196 -5.007237 9 C s
108 -4.050199 5 C pz 199 -2.691950 9 C pz
14 2.278278 1 O s 197 2.253957 9 C px
267 -2.264247 12 H s 106 2.103319 5 C px
43 2.059300 2 N py 250 -1.592885 11 N s
Vector 60 Occ=0.000000D+00 E=-1.101937D-01
MO Center= -4.3D-02, 4.8D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 -2.325905 12 H s 250 2.220939 11 N s
132 -1.961190 6 N s 196 1.841679 9 C s
133 -1.575279 6 N px 105 1.446531 5 C s
135 1.306800 6 N pz 134 1.292040 6 N py
14 1.148796 1 O s 43 1.026657 2 N py
Vector 61 Occ=0.000000D+00 E=-1.036204D-01
MO Center= 1.0D-01, 8.1D-01, -8.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.456618 9 C s 159 8.164576 7 N s
132 -6.761852 6 N s 108 -5.430274 5 C pz
105 5.164403 5 C s 41 4.385438 2 N s
199 -4.404538 9 C pz 106 2.618129 5 C px
107 2.616198 5 C py 162 2.384113 7 N pz
Vector 62 Occ=0.000000D+00 E=-9.857711D-02
MO Center= -5.5D-01, 1.9D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.830065 5 C s 196 -3.721707 9 C s
250 -2.794897 11 N s 41 -2.479262 2 N s
199 -1.895575 9 C pz 134 1.808829 6 N py
159 -1.659358 7 N s 135 -1.631229 6 N pz
108 -1.617923 5 C pz 197 1.302811 9 C px
Vector 63 Occ=0.000000D+00 E=-8.933429D-02
MO Center= -8.9D-02, 6.1D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.557150 9 C s 105 -6.589962 5 C s
108 4.802934 5 C pz 41 -4.301070 2 N s
107 -3.428181 5 C py 199 3.193463 9 C pz
160 -2.740534 7 N px 43 -2.645258 2 N py
176 -2.269763 8 H s 68 2.221435 3 O s
Vector 64 Occ=0.000000D+00 E=-8.293268D-02
MO Center= -6.2D-01, -9.9D-01, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.954897 6 N s 196 -6.057193 9 C s
107 5.739630 5 C py 41 5.326675 2 N s
43 -5.269822 2 N py 159 -4.594190 7 N s
162 -3.442410 7 N pz 14 -3.110208 1 O s
250 3.024319 11 N s 252 -2.037295 11 N py
Vector 65 Occ=0.000000D+00 E=-7.703543D-02
MO Center= -8.0D-02, -1.1D-01, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.781282 6 N s 43 3.610388 2 N py
159 2.988481 7 N s 106 2.852961 5 C px
14 2.661726 1 O s 251 -2.103351 11 N px
68 -1.949363 3 O s 42 -1.776818 2 N px
133 -1.511742 6 N px 196 1.460002 9 C s
Vector 66 Occ=0.000000D+00 E=-5.986471D-02
MO Center= 3.2D-01, -7.9D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.740690 7 N s 132 -6.442985 6 N s
105 -5.234429 5 C s 196 4.341408 9 C s
135 3.752238 6 N pz 108 3.569303 5 C pz
107 -3.285845 5 C py 267 -2.495494 12 H s
160 -2.307775 7 N px 68 2.068508 3 O s
Vector 67 Occ=0.000000D+00 E=-5.617631D-02
MO Center= -8.2D-02, -2.0D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.088716 9 C s 159 -7.073991 7 N s
250 -5.774875 11 N s 41 -5.022619 2 N s
253 3.083287 11 N pz 44 2.700225 2 N pz
101 2.626514 5 C s 198 -2.577819 9 C py
132 2.432135 6 N s 105 2.397765 5 C s
Vector 68 Occ=0.000000D+00 E=-5.475666D-02
MO Center= 6.7D-01, -8.4D-01, 9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.674823 2 N s 105 -8.717499 5 C s
159 7.228959 7 N s 68 -5.062708 3 O s
44 4.995151 2 N pz 250 4.978582 11 N s
132 -4.904553 6 N s 253 3.637271 11 N pz
43 2.994295 2 N py 108 -2.949715 5 C pz
Vector 69 Occ=0.000000D+00 E=-4.293934D-02
MO Center= 9.0D-02, 1.8D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.022092 5 C s 196 -5.745651 9 C s
41 -4.989288 2 N s 132 4.667351 6 N s
161 3.477116 7 N py 175 -2.889313 8 H s
162 -2.572276 7 N pz 253 -2.497857 11 N pz
108 -2.193410 5 C pz 267 -2.166055 12 H s
Vector 70 Occ=0.000000D+00 E=-3.535694D-02
MO Center= -2.7D-01, -2.9D-01, 3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.891093 7 N s 132 -11.909531 6 N s
135 5.207329 6 N pz 250 -4.663345 11 N s
196 4.515273 9 C s 44 -4.355416 2 N pz
105 -4.353822 5 C s 134 -4.093656 6 N py
162 3.667176 7 N pz 133 -3.330372 6 N px
Vector 71 Occ=0.000000D+00 E=-3.265250D-02
MO Center= -4.0D-01, -1.6D-01, 6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.019854 5 C s 196 -8.026034 9 C s
159 4.394766 7 N s 108 -3.390047 5 C pz
43 -2.965370 2 N py 253 -2.881428 11 N pz
132 -2.856103 6 N s 14 -2.333416 1 O s
42 2.114223 2 N px 101 2.030267 5 C s
Vector 72 Occ=0.000000D+00 E=-2.588089D-02
MO Center= 6.2D-02, -5.2D-03, 9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.696122 2 N s 250 -8.700190 11 N s
105 -6.510717 5 C s 108 -5.535397 5 C pz
44 -4.011517 2 N pz 132 -3.969100 6 N s
107 3.864019 5 C py 196 3.715214 9 C s
14 -3.444707 1 O s 42 3.332694 2 N px
Vector 73 Occ=0.000000D+00 E=-2.008889D-02
MO Center= 6.1D-01, 2.9D-01, -8.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.356904 2 N s 132 -9.561207 6 N s
198 5.657465 9 C py 250 5.259436 11 N s
108 -5.217570 5 C pz 252 -4.702950 11 N py
162 4.640438 7 N pz 266 -3.981494 12 H s
107 3.825994 5 C py 196 -3.408371 9 C s
Vector 74 Occ=0.000000D+00 E=-2.629436D-03
MO Center= -3.5D-01, -1.4D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -9.493219 5 C pz 196 -9.384304 9 C s
105 8.837420 5 C s 44 7.105169 2 N pz
106 6.959495 5 C px 250 -6.289923 11 N s
68 -5.459124 3 O s 42 -5.346012 2 N px
159 4.760262 7 N s 135 3.457019 6 N pz
Vector 75 Occ=0.000000D+00 E= 5.460737D-03
MO Center= -1.9D-01, 2.6D-01, 8.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -11.112087 11 N s 108 -10.886095 5 C pz
105 10.265213 5 C s 41 9.132032 2 N s
196 -8.370793 9 C s 106 7.226022 5 C px
43 6.129816 2 N py 68 -5.742381 3 O s
132 5.313493 6 N s 42 -4.232138 2 N px
Vector 76 Occ=0.000000D+00 E= 1.714366D-02
MO Center= 3.0D-02, -5.6D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.471071 7 N s 132 -21.260416 6 N s
135 8.362453 6 N pz 162 7.018874 7 N pz
250 -6.308166 11 N s 276 -5.995198 13 H s
42 5.644305 2 N px 134 -4.494603 6 N py
15 -4.460803 1 O px 107 -4.475764 5 C py
Vector 77 Occ=0.000000D+00 E= 2.392908D-02
MO Center= 7.4D-01, 3.7D-01, -9.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.867680 2 N s 159 -13.255467 7 N s
196 -7.974045 9 C s 132 7.024923 6 N s
107 5.987561 5 C py 135 -4.982726 6 N pz
14 -4.291674 1 O s 105 3.777069 5 C s
106 3.675203 5 C px 43 -3.570718 2 N py
Vector 78 Occ=0.000000D+00 E= 2.757876D-02
MO Center= 3.2D-01, 6.8D-01, -6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.631651 6 N s 196 23.923087 9 C s
159 -19.504947 7 N s 41 -18.771668 2 N s
105 -17.386030 5 C s 108 16.519519 5 C pz
107 -10.359587 5 C py 135 -6.398990 6 N pz
106 -5.571568 5 C px 199 4.449775 9 C pz
Vector 79 Occ=0.000000D+00 E= 3.902895D-02
MO Center= 7.7D-02, 1.8D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.173882 11 N py 134 5.042793 6 N py
266 4.750631 12 H s 107 -4.542363 5 C py
43 4.286150 2 N py 108 3.859656 5 C pz
159 -3.383969 7 N s 41 -3.252039 2 N s
14 2.676359 1 O s 192 -2.481790 9 C s
Vector 80 Occ=0.000000D+00 E= 4.835992D-02
MO Center= -1.9D-01, 5.5D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.161664 7 N s 132 35.807044 6 N s
41 17.175945 2 N s 196 -11.316013 9 C s
135 -10.159893 6 N pz 162 -9.708948 7 N pz
108 -9.425408 5 C pz 105 9.241262 5 C s
44 5.870968 2 N pz 250 -5.696194 11 N s
Vector 81 Occ=0.000000D+00 E= 6.742055D-02
MO Center= 2.6D-02, 7.8D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.772375 7 N s 161 -6.017832 7 N py
105 5.836288 5 C s 196 -5.681671 9 C s
223 -5.270693 10 O s 250 -4.836309 11 N s
252 -4.767719 11 N py 41 4.530753 2 N s
132 -3.968040 6 N s 43 3.652189 2 N py
Vector 82 Occ=0.000000D+00 E= 7.591616D-02
MO Center= 4.4D-01, 1.3D+00, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.126613 7 N s 132 -11.074715 6 N s
250 -10.208546 11 N s 161 -7.991966 7 N py
162 5.745369 7 N pz 175 4.359692 8 H s
252 -4.229839 11 N py 44 -4.145561 2 N pz
68 4.132439 3 O s 176 3.429157 8 H s
Vector 83 Occ=0.000000D+00 E= 8.458627D-02
MO Center= 1.1D+00, 6.6D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -29.079809 7 N s 132 28.288488 6 N s
196 15.664197 9 C s 105 -15.122489 5 C s
199 8.236841 9 C pz 41 -7.700528 2 N s
162 -7.697338 7 N pz 14 7.180810 1 O s
108 6.977048 5 C pz 135 -6.967813 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.726651D-02
MO Center= 7.4D-01, 1.5D-01, -1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.525311 5 C s 196 -17.548998 9 C s
159 15.825519 7 N s 132 -15.394346 6 N s
108 -8.568361 5 C pz 199 -7.582486 9 C pz
41 -6.158304 2 N s 107 6.082507 5 C py
14 5.621056 1 O s 161 4.771618 7 N py
Vector 85 Occ=0.000000D+00 E= 9.149172D-02
MO Center= 5.6D-01, -7.8D-02, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -19.191367 9 C s 105 18.986091 5 C s
68 -12.616768 3 O s 132 -12.595835 6 N s
43 12.420271 2 N py 14 10.100262 1 O s
108 -9.280165 5 C pz 159 7.582953 7 N s
161 -6.845143 7 N py 42 -6.748137 2 N px
Vector 86 Occ=0.000000D+00 E= 9.512785D-02
MO Center= -4.8D-02, -5.3D-01, 4.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.623678 2 N s 68 -10.963436 3 O s
14 -10.627822 1 O s 105 -9.837750 5 C s
196 7.625990 9 C s 252 -7.303651 11 N py
84 4.946773 4 H s 70 4.535741 3 O py
44 4.465826 2 N pz 266 -4.274556 12 H s
Vector 87 Occ=0.000000D+00 E= 1.136446D-01
MO Center= 1.2D-02, 7.7D-02, -4.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.378138 2 N s 68 -8.272942 3 O s
132 -8.181883 6 N s 159 5.658637 7 N s
135 3.733652 6 N pz 14 -3.588169 1 O s
105 -3.203398 5 C s 250 3.164128 11 N s
44 3.146284 2 N pz 252 2.923346 11 N py
Vector 88 Occ=0.000000D+00 E= 1.397148D-01
MO Center= -2.3D-01, 9.9D-02, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 52.475888 7 N s 132 -43.760673 6 N s
135 21.116084 6 N pz 134 -14.989382 6 N py
14 -14.274234 1 O s 162 13.686497 7 N pz
196 -13.313871 9 C s 43 -11.368696 2 N py
105 10.039326 5 C s 160 -9.407612 7 N px
Vector 89 Occ=0.000000D+00 E= 1.604388D-01
MO Center= 2.4D-01, 5.1D-01, -6.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.671826 7 N s 132 -17.766221 6 N s
196 -7.664188 9 C s 68 -5.830492 3 O s
105 5.439689 5 C s 175 -5.240156 8 H s
135 4.055012 6 N pz 41 3.923683 2 N s
84 3.446698 4 H s 162 3.282993 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.680489D-01
MO Center= -4.8D-01, -3.8D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.539542 7 N s 132 -22.178308 6 N s
68 -15.320185 3 O s 135 9.603837 6 N pz
41 9.497133 2 N s 14 8.900007 1 O s
162 6.177762 7 N pz 43 6.123079 2 N py
276 -4.712518 13 H s 134 -4.386082 6 N py
Vector 91 Occ=0.000000D+00 E= 2.041698D-01
MO Center= -5.4D-01, -1.4D+00, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.037144 7 N s 132 -11.631068 6 N s
135 5.836885 6 N pz 250 -4.394760 11 N s
196 -4.308959 9 C s 43 3.870083 2 N py
68 -3.848476 3 O s 108 -3.681401 5 C pz
14 3.623137 1 O s 84 -3.328032 4 H s
Vector 92 Occ=0.000000D+00 E= 2.150856D-01
MO Center= -5.6D-01, -9.8D-01, 1.2D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.632432 7 N s 132 -22.799078 6 N s
135 11.563442 6 N pz 84 -7.940579 4 H s
162 7.230796 7 N pz 134 -7.134970 6 N py
133 -4.693302 6 N px 71 4.316517 3 O pz
160 -4.200555 7 N px 276 -4.121793 13 H s
Vector 93 Occ=0.000000D+00 E= 2.481086D-01
MO Center= -2.7D-01, -8.4D-01, 9.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.801094 2 N s 196 -9.010519 9 C s
14 -8.906698 1 O s 43 -8.330674 2 N py
105 8.040167 5 C s 108 -7.923431 5 C pz
250 -7.188142 11 N s 159 5.246360 7 N s
84 -4.344693 4 H s 44 4.151771 2 N pz
Vector 94 Occ=0.000000D+00 E= 2.573753D-01
MO Center= 1.9D-02, -2.6D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.324305 7 N s 41 -9.877792 2 N s
132 -8.526930 6 N s 196 -6.714773 9 C s
105 6.423126 5 C s 135 4.831006 6 N pz
103 -4.014848 5 C py 162 3.720601 7 N pz
134 -3.616542 6 N py 252 3.452440 11 N py
Vector 95 Occ=0.000000D+00 E= 2.615237D-01
MO Center= -1.9D-01, -1.2D-01, 4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.850647 3 O s 41 -10.204374 2 N s
44 -9.011893 2 N pz 250 -8.951903 11 N s
43 -7.408641 2 N py 14 -6.219865 1 O s
159 5.825398 7 N s 42 5.290356 2 N px
132 -5.011676 6 N s 196 4.826193 9 C s
Vector 96 Occ=0.000000D+00 E= 2.677634D-01
MO Center= 3.4D-01, 8.8D-01, -1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.753806 6 N s 159 -10.321176 7 N s
161 4.779590 7 N py 135 -4.730583 6 N pz
175 -4.635840 8 H s 162 -3.802119 7 N pz
196 2.458082 9 C s 252 2.272587 11 N py
68 2.245496 3 O s 108 1.836455 5 C pz
Vector 97 Occ=0.000000D+00 E= 2.793714D-01
MO Center= 1.9D-01, 3.0D-01, -3.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.596933 6 N s 196 7.137948 9 C s
105 -7.010835 5 C s 108 6.115008 5 C pz
159 -4.816692 7 N s 43 -4.229485 2 N py
68 4.126649 3 O s 276 -3.982222 13 H s
175 -3.904305 8 H s 41 -3.793740 2 N s
Vector 98 Occ=0.000000D+00 E= 2.859417D-01
MO Center= 5.2D-01, 1.0D-01, -8.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.043536 7 N s 132 -11.025035 6 N s
250 -10.712723 11 N s 105 8.651253 5 C s
266 6.817879 12 H s 175 -6.498091 8 H s
161 6.040493 7 N py 135 4.577771 6 N pz
108 -4.175778 5 C pz 43 3.389795 2 N py
Vector 99 Occ=0.000000D+00 E= 2.933669D-01
MO Center= 3.8D-01, -8.9D-02, -7.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.932564 7 N s 132 -8.814877 6 N s
196 -5.471776 9 C s 68 -5.035251 3 O s
44 4.826278 2 N pz 105 4.037472 5 C s
108 -3.731875 5 C pz 43 3.142699 2 N py
135 2.925379 6 N pz 42 -2.656903 2 N px
Vector 100 Occ=0.000000D+00 E= 3.275239D-01
MO Center= 1.9D-01, 4.0D-02, -3.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.327679 2 N s 108 -9.187332 5 C pz
159 -8.959897 7 N s 196 -8.526531 9 C s
68 -8.263008 3 O s 105 4.603440 5 C s
266 -4.306933 12 H s 44 4.179755 2 N pz
107 4.158823 5 C py 132 4.048287 6 N s
Vector 101 Occ=0.000000D+00 E= 3.353404D-01
MO Center= 3.0D-01, 6.2D-01, -7.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.911973 5 C s 132 -3.545450 6 N s
41 -3.262561 2 N s 68 2.501432 3 O s
251 2.433812 11 N px 159 2.375456 7 N s
160 -2.163987 7 N px 42 1.883939 2 N px
253 -1.676116 11 N pz 195 1.529909 9 C pz
Vector 102 Occ=0.000000D+00 E= 3.391129D-01
MO Center= -3.4D-01, -2.9D-01, 4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.380413 7 N s 132 -7.038660 6 N s
101 6.836828 5 C s 135 4.146870 6 N pz
103 -3.943148 5 C py 162 3.943195 7 N pz
196 3.864615 9 C s 105 -3.496144 5 C s
134 -3.328168 6 N py 249 -3.091741 11 N pz
Vector 103 Occ=0.000000D+00 E= 3.420853D-01
MO Center= -2.8D-01, 5.7D-01, -1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.997701 2 N s 68 -4.001453 3 O s
43 3.628636 2 N py 42 -3.325969 2 N px
104 -3.163044 5 C pz 105 -3.031141 5 C s
102 2.846415 5 C px 106 2.829519 5 C px
108 -2.609284 5 C pz 250 -1.676780 11 N s
Vector 104 Occ=0.000000D+00 E= 3.658348D-01
MO Center= 1.1D-01, 2.1D-01, -6.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.190759 2 N s 159 8.822486 7 N s
108 -7.676550 5 C pz 250 -6.960090 11 N s
196 -6.589852 9 C s 101 -6.057991 5 C s
194 -4.342888 9 C py 192 4.138684 9 C s
68 -3.842770 3 O s 252 -3.254503 11 N py
Vector 105 Occ=0.000000D+00 E= 3.830479D-01
MO Center= -1.7D-01, 1.1D-02, 1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.548200 7 N s 250 -8.626771 11 N s
132 -8.077537 6 N s 105 5.490220 5 C s
135 4.215975 6 N pz 106 3.863282 5 C px
108 -3.856077 5 C pz 162 3.722041 7 N pz
101 3.044904 5 C s 246 -2.735679 11 N s
Vector 106 Occ=0.000000D+00 E= 3.910649D-01
MO Center= -3.2D-01, 3.0D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.478982 7 N s 250 7.110097 11 N s
41 -6.999616 2 N s 132 -6.925146 6 N s
135 5.958970 6 N pz 43 -5.486355 2 N py
104 5.510967 5 C pz 134 -5.346359 6 N py
68 4.483320 3 O s 246 4.091399 11 N s
Vector 107 Occ=0.000000D+00 E= 3.966931D-01
MO Center= -3.4D-01, -2.3D-01, 8.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.122755 5 C s 43 -6.361475 2 N py
105 6.384248 5 C s 196 -5.729174 9 C s
14 -5.223451 1 O s 41 4.868976 2 N s
107 3.668380 5 C py 159 3.678554 7 N s
132 -3.401307 6 N s 266 -3.039938 12 H s
Vector 108 Occ=0.000000D+00 E= 4.195317D-01
MO Center= 4.4D-01, -4.3D-02, -4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.507956 2 N s 68 -3.083139 3 O s
132 -2.762083 6 N s 253 -1.652244 11 N pz
252 -1.596847 11 N py 161 -1.573853 7 N py
107 1.213342 5 C py 101 1.179617 5 C s
103 1.150171 5 C py 38 -1.135588 2 N px
Vector 109 Occ=0.000000D+00 E= 4.286230D-01
MO Center= -3.1D-01, 3.5D-01, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.715453 2 N s 105 -11.206471 5 C s
161 -7.359748 7 N py 196 7.381667 9 C s
175 5.930900 8 H s 252 -5.650777 11 N py
44 -4.349783 2 N pz 155 4.327334 7 N s
250 -4.336782 11 N s 134 4.230738 6 N py
Vector 110 Occ=0.000000D+00 E= 4.315571D-01
MO Center= -2.6D-01, 3.5D-01, 2.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.301795 6 N s 159 -17.153657 7 N s
105 -12.875856 5 C s 101 -9.221090 5 C s
196 9.110524 9 C s 108 6.728975 5 C pz
135 -6.243087 6 N pz 250 6.152533 11 N s
104 4.434513 5 C pz 252 3.774346 11 N py
Vector 111 Occ=0.000000D+00 E= 4.450524D-01
MO Center= -3.9D-02, 7.4D-02, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.040500 5 C s 196 -11.039490 9 C s
108 -6.697506 5 C pz 223 6.108149 10 O s
44 5.656146 2 N pz 250 -5.526883 11 N s
42 -4.942271 2 N px 101 4.792974 5 C s
106 4.753011 5 C px 103 -4.414307 5 C py
Vector 112 Occ=0.000000D+00 E= 4.521797D-01
MO Center= -1.9D-01, 4.9D-01, 1.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.436391 6 N s 159 -6.911527 7 N s
192 -5.317814 9 C s 103 -5.069006 5 C py
223 4.684606 10 O s 14 -4.596960 1 O s
101 -4.051414 5 C s 104 3.893853 5 C pz
68 -3.411292 3 O s 196 -3.303071 9 C s
Vector 113 Occ=0.000000D+00 E= 4.697325D-01
MO Center= -5.9D-02, -5.1D-01, 5.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.646329 2 N s 132 -7.451286 6 N s
159 7.152153 7 N s 108 -6.632676 5 C pz
105 5.855866 5 C s 192 5.796700 9 C s
101 5.703007 5 C s 196 -5.565245 9 C s
14 -4.962337 1 O s 250 -4.965649 11 N s
Vector 114 Occ=0.000000D+00 E= 4.749659D-01
MO Center= 3.6D-01, 1.3D-01, -7.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.731333 6 N s 159 -14.572569 7 N s
196 11.539947 9 C s 192 9.510832 9 C s
223 -7.681285 10 O s 101 7.071909 5 C s
135 -6.845668 6 N pz 41 -5.629208 2 N s
108 5.517255 5 C pz 252 -4.905124 11 N py
Vector 115 Occ=0.000000D+00 E= 5.134448D-01
MO Center= -3.0D-01, -1.9D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.652380 2 N s 14 -5.004097 1 O s
192 4.299143 9 C s 108 -3.757525 5 C pz
196 -3.650070 9 C s 101 3.314071 5 C s
132 -3.063554 6 N s 105 3.039256 5 C s
250 -2.648443 11 N s 134 2.152778 6 N py
Vector 116 Occ=0.000000D+00 E= 5.240480D-01
MO Center= -4.4D-02, 4.7D-01, -1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.050968 6 N s 159 -7.917779 7 N s
223 -6.287239 10 O s 195 -4.455922 9 C pz
250 4.201112 11 N s 135 -3.975296 6 N pz
105 -3.610741 5 C s 162 -3.334815 7 N pz
108 3.136812 5 C pz 44 -3.106244 2 N pz
Vector 117 Occ=0.000000D+00 E= 5.317690D-01
MO Center= 1.1D-01, 4.7D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.226308 6 N s 159 -15.465121 7 N s
196 6.451217 9 C s 105 -6.086679 5 C s
223 -4.811817 10 O s 192 4.354998 9 C s
194 3.882208 9 C py 162 -3.842315 7 N pz
195 -2.927960 9 C pz 135 -2.879752 6 N pz
Vector 118 Occ=0.000000D+00 E= 5.450673D-01
MO Center= 3.3D-01, 2.6D-01, -6.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.373105 7 N s 41 8.963112 2 N s
192 7.972071 9 C s 250 -7.635952 11 N s
132 6.328043 6 N s 196 6.022109 9 C s
161 4.687330 7 N py 157 4.530010 7 N py
195 4.014874 9 C pz 14 -3.924841 1 O s
Vector 119 Occ=0.000000D+00 E= 5.531461D-01
MO Center= 3.9D-01, 3.2D-01, -7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.948555 6 N s 159 -5.440631 7 N s
135 -2.095754 6 N pz 162 -1.826286 7 N pz
134 1.584332 6 N py 102 1.340190 5 C px
247 -1.215162 11 N px 223 -1.208890 10 O s
155 1.202346 7 N s 133 1.167151 6 N px
Vector 120 Occ=0.000000D+00 E= 5.794875D-01
MO Center= 1.5D-01, -3.3D-01, -5.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.778270 7 N s 132 12.992823 6 N s
101 -5.652367 5 C s 155 5.236454 7 N s
37 4.048504 2 N s 162 -3.926539 7 N pz
246 3.725143 11 N s 135 -3.608768 6 N pz
41 3.195111 2 N s 250 -2.926342 11 N s
Vector 121 Occ=0.000000D+00 E= 5.860099D-01
MO Center= 2.4D-02, -1.2D+00, 7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.419287 7 N s 250 3.063514 11 N s
192 -2.936749 9 C s 105 -2.895603 5 C s
43 -2.421354 2 N py 10 2.375497 1 O s
68 2.195227 3 O s 132 -2.196091 6 N s
275 -2.205337 13 H s 11 -2.011558 1 O px
Vector 122 Occ=0.000000D+00 E= 6.221805D-01
MO Center= 8.0D-02, -2.3D-01, -8.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.077126 6 N s 105 9.006072 5 C s
196 -7.939139 9 C s 246 5.461995 11 N s
104 4.293253 5 C pz 192 -4.080733 9 C s
101 3.827856 5 C s 159 3.820375 7 N s
44 3.489642 2 N pz 250 3.246958 11 N s
Vector 123 Occ=0.000000D+00 E= 6.405749D-01
MO Center= -4.1D-01, 2.4D-01, 6.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.891927 6 N s 159 -11.054723 7 N s
68 -6.966330 3 O s 103 -5.850798 5 C py
43 5.690499 2 N py 135 -4.615784 6 N pz
14 4.517157 1 O s 107 -4.348476 5 C py
250 -4.279278 11 N s 161 -4.255532 7 N py
Vector 124 Occ=0.000000D+00 E= 6.577977D-01
MO Center= 2.4D-01, 4.4D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.177673 2 N s 250 -5.487764 11 N s
252 -4.767443 11 N py 266 -4.286970 12 H s
248 -3.979592 11 N py 155 -3.779931 7 N s
161 -3.695710 7 N py 159 3.664452 7 N s
103 3.621351 5 C py 68 -3.466026 3 O s
Vector 125 Occ=0.000000D+00 E= 6.764828D-01
MO Center= 3.8D-01, 1.7D-01, -7.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.539392 6 N s 159 -6.248806 7 N s
41 -5.852442 2 N s 196 4.492622 9 C s
192 3.692182 9 C s 68 3.103524 3 O s
108 3.022416 5 C pz 105 -2.821466 5 C s
101 -2.347454 5 C s 43 -2.147646 2 N py
Vector 126 Occ=0.000000D+00 E= 6.931110D-01
MO Center= -1.4D-01, -1.2D-01, 3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.664078 6 N s 159 -9.250189 7 N s
196 7.371036 9 C s 192 5.361874 9 C s
105 -4.934340 5 C s 101 -3.922306 5 C s
155 -3.780606 7 N s 250 -3.682246 11 N s
41 -3.349673 2 N s 128 3.264336 6 N s
Vector 127 Occ=0.000000D+00 E= 7.044408D-01
MO Center= -4.9D-01, -1.1D-01, 1.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.959220 7 N s 132 -9.306018 6 N s
101 5.932655 5 C s 41 -5.730945 2 N s
246 -5.668826 11 N s 196 5.331226 9 C s
14 -4.641313 1 O s 135 4.071278 6 N pz
192 3.940403 9 C s 39 -3.618169 2 N py
Vector 128 Occ=0.000000D+00 E= 7.059347D-01
MO Center= 7.2D-02, -1.0D-01, -2.0D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.977359 11 N s 101 -5.708453 5 C s
196 -4.568526 9 C s 161 -4.336406 7 N py
68 3.692056 3 O s 175 3.406759 8 H s
155 -2.850131 7 N s 105 2.722104 5 C s
104 2.657536 5 C pz 159 2.555236 7 N s
Vector 129 Occ=0.000000D+00 E= 7.270359D-01
MO Center= -6.4D-01, -2.1D-01, 1.6D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.387462 7 N s 132 -7.351628 6 N s
14 -5.545495 1 O s 192 3.656658 9 C s
39 -3.265639 2 N py 43 -2.827157 2 N py
195 2.787593 9 C pz 155 -2.703199 7 N s
135 2.672805 6 N pz 223 2.496119 10 O s
Vector 130 Occ=0.000000D+00 E= 7.512827D-01
MO Center= 1.4D-01, -8.6D-02, -4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.056947 7 N s 132 -11.302863 6 N s
161 -5.977387 7 N py 101 5.297862 5 C s
250 -4.429676 11 N s 162 4.034519 7 N pz
155 -3.817300 7 N s 252 -3.212884 11 N py
107 -3.091196 5 C py 135 3.039308 6 N pz
Vector 131 Occ=0.000000D+00 E= 7.578983D-01
MO Center= 6.2D-02, 3.1D-01, 7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.045802 6 N s 159 -8.545715 7 N s
68 3.194327 3 O s 135 -2.828854 6 N pz
14 -2.247076 1 O s 64 2.014168 3 O s
250 -1.974307 11 N s 162 -1.898181 7 N pz
39 -1.879415 2 N py 37 -1.681682 2 N s
Vector 132 Occ=0.000000D+00 E= 7.711381D-01
MO Center= -2.2D-01, 3.2D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.583878 7 N s 132 -11.610643 6 N s
135 4.769271 6 N pz 162 3.457066 7 N pz
134 -2.982857 6 N py 64 -2.665657 3 O s
101 2.575723 5 C s 68 -2.550550 3 O s
37 2.448495 2 N s 160 -2.158203 7 N px
Vector 133 Occ=0.000000D+00 E= 7.993076D-01
MO Center= 1.9D-01, -1.6D-01, 1.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.469289 7 N s 132 -5.582109 6 N s
41 -4.117908 2 N s 135 4.095197 6 N pz
39 3.367259 2 N py 14 3.126756 1 O s
107 -2.714158 5 C py 70 -2.556325 3 O py
223 -2.495547 10 O s 134 -2.343657 6 N py
Vector 134 Occ=0.000000D+00 E= 8.021668D-01
MO Center= 5.3D-01, 1.9D-02, -1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.416596 7 N s 192 3.422399 9 C s
134 -2.828780 6 N py 196 2.456654 9 C s
246 -2.317224 11 N s 135 2.206225 6 N pz
103 -1.906872 5 C py 223 -1.875106 10 O s
222 -1.773986 10 O pz 37 1.757985 2 N s
Vector 135 Occ=0.000000D+00 E= 8.180916D-01
MO Center= 1.1D+00, 2.4D-01, -1.5D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.827375 9 C s 159 -8.808614 7 N s
132 8.530785 6 N s 41 5.653388 2 N s
223 -5.355243 10 O s 219 -4.394659 10 O s
105 4.186536 5 C s 135 -3.770401 6 N pz
246 -3.424275 11 N s 68 -3.174890 3 O s
Vector 136 Occ=0.000000D+00 E= 8.300387D-01
MO Center= 4.8D-01, 1.1D-01, -9.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.745934 6 N s 159 -10.468194 7 N s
105 -6.847688 5 C s 196 6.787652 9 C s
101 4.615648 5 C s 14 -4.123537 1 O s
192 -3.944571 9 C s 43 -3.487351 2 N py
199 3.453942 9 C pz 108 2.877265 5 C pz
Vector 137 Occ=0.000000D+00 E= 8.453365D-01
MO Center= 2.8D-01, -2.3D-01, 7.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.821853 6 N s 159 -6.670845 7 N s
101 5.153586 5 C s 41 -4.858187 2 N s
37 -4.763707 2 N s 196 3.840066 9 C s
250 -3.843939 11 N s 68 2.947821 3 O s
107 -2.878026 5 C py 14 2.450733 1 O s
Vector 138 Occ=0.000000D+00 E= 8.546930D-01
MO Center= 2.8D-02, 3.6D-01, -3.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.760334 2 N s 105 -3.588438 5 C s
101 -3.386530 5 C s 159 3.188440 7 N s
196 3.166484 9 C s 250 2.696564 11 N s
132 -2.473431 6 N s 246 2.232835 11 N s
108 1.931352 5 C pz 135 1.422244 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.602841D-01
MO Center= 5.7D-01, 8.2D-02, -7.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.300343 7 N s 132 -10.283278 6 N s
101 -7.874341 5 C s 246 4.624166 11 N s
135 4.154969 6 N pz 44 -3.461148 2 N pz
14 3.277252 1 O s 68 3.126844 3 O s
37 3.102526 2 N s 162 2.959768 7 N pz
Vector 140 Occ=0.000000D+00 E= 8.937984D-01
MO Center= -2.3D-01, -6.3D-02, 5.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.963194 3 O s 105 5.687094 5 C s
37 -5.349416 2 N s 41 -4.516877 2 N s
196 -4.470808 9 C s 155 -3.836994 7 N s
132 -3.782462 6 N s 192 3.631857 9 C s
246 -3.368715 11 N s 159 3.170560 7 N s
Vector 141 Occ=0.000000D+00 E= 9.096512D-01
MO Center= 1.6D-02, 7.7D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.148141 6 N s 159 -9.754511 7 N s
128 -7.543766 6 N s 155 6.676319 7 N s
196 6.475263 9 C s 103 6.362238 5 C py
105 -5.941085 5 C s 41 -5.493417 2 N s
192 -5.092481 9 C s 108 4.499774 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.482764D-01
MO Center= 5.6D-02, -4.3D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.603384 5 C pz 246 5.282057 11 N s
159 5.060863 7 N s 37 -4.025852 2 N s
101 -3.926677 5 C s 102 -3.841850 5 C px
249 3.742587 11 N pz 250 3.650075 11 N s
43 -3.490668 2 N py 276 -2.793361 13 H s
Vector 143 Occ=0.000000D+00 E= 9.759515D-01
MO Center= 2.5D-02, -2.9D-01, 7.8D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.372256 5 C s 192 -6.801156 9 C s
41 -4.949985 2 N s 37 -4.296042 2 N s
159 3.805271 7 N s 132 -3.332067 6 N s
249 -3.108598 11 N pz 105 3.029776 5 C s
103 -2.721474 5 C py 128 2.582465 6 N s
Vector 144 Occ=0.000000D+00 E= 9.976166D-01
MO Center= 3.9D-01, -5.0D-01, -4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.983342 5 C s 192 -7.660244 9 C s
249 -7.298672 11 N pz 194 5.958213 9 C py
132 -4.458844 6 N s 159 4.222006 7 N s
247 3.449482 11 N px 253 -3.071713 11 N pz
195 -3.051255 9 C pz 128 -2.952193 6 N s
Vector 145 Occ=0.000000D+00 E= 1.021165D+00
MO Center= 1.2D-01, 4.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.594703 7 N py 128 -3.919934 6 N s
246 3.454187 11 N s 175 -3.368170 8 H s
252 3.278385 11 N py 155 3.107901 7 N s
132 2.839744 6 N s 250 2.836381 11 N s
194 2.657111 9 C py 84 -2.542721 4 H s
Vector 146 Occ=0.000000D+00 E= 1.031346D+00
MO Center= -1.0D-01, -4.8D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.938093 2 N s 192 4.551047 9 C s
104 -3.738099 5 C pz 37 3.681911 2 N s
246 -3.435613 11 N s 250 -2.846168 11 N s
158 2.678265 7 N pz 276 -2.660670 13 H s
68 -2.332328 3 O s 10 2.053786 1 O s
Vector 147 Occ=0.000000D+00 E= 1.040801D+00
MO Center= -1.2D-01, 5.4D-03, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.022699 7 N s 132 -4.176406 6 N s
128 4.145686 6 N s 196 -2.823386 9 C s
103 -2.668732 5 C py 37 -2.617910 2 N s
155 -2.564067 7 N s 104 2.498185 5 C pz
105 2.272613 5 C s 158 -2.077078 7 N pz
Vector 148 Occ=0.000000D+00 E= 1.058502D+00
MO Center= 2.0D-01, 4.0D-01, -5.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.873368 7 N s 128 7.073138 6 N s
132 -5.854226 6 N s 158 -5.701564 7 N pz
246 -4.954197 11 N s 192 -4.577401 9 C s
266 4.508054 12 H s 194 -3.768017 9 C py
250 -3.720741 11 N s 156 3.389073 7 N px
Vector 149 Occ=0.000000D+00 E= 1.080107D+00
MO Center= -1.4D-01, -1.4D-01, 3.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.604279 7 N s 132 -5.503698 6 N s
101 5.292915 5 C s 192 -5.106496 9 C s
68 4.596803 3 O s 37 -4.038332 2 N s
84 -3.688871 4 H s 155 -3.696010 7 N s
162 3.299675 7 N pz 128 3.261430 6 N s
Vector 150 Occ=0.000000D+00 E= 1.084144D+00
MO Center= -1.0D-01, 5.8D-02, 3.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.487099 7 N s 101 9.832255 5 C s
105 6.973859 5 C s 132 -6.575666 6 N s
37 -5.683567 2 N s 196 -5.542744 9 C s
250 -4.785417 11 N s 84 -4.628390 4 H s
246 -4.546684 11 N s 108 -4.285094 5 C pz
Vector 151 Occ=0.000000D+00 E= 1.142359D+00
MO Center= -9.9D-02, 4.8D-02, 2.8D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.189933 6 N s 159 -3.543479 7 N s
14 3.491879 1 O s 155 2.381554 7 N s
103 1.861569 5 C py 276 -1.843486 13 H s
248 -1.809708 11 N py 162 -1.766316 7 N pz
68 1.749169 3 O s 175 -1.740935 8 H s
Vector 152 Occ=0.000000D+00 E= 1.165038D+00
MO Center= 2.9D-01, 5.9D-01, -7.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.130885 6 N s 14 4.746131 1 O s
68 -3.910782 3 O s 159 -3.905026 7 N s
175 -3.620138 8 H s 43 3.501762 2 N py
219 -2.977371 10 O s 155 2.905551 7 N s
104 -2.553650 5 C pz 161 2.486602 7 N py
Vector 153 Occ=0.000000D+00 E= 1.196929D+00
MO Center= 5.4D-03, -3.4D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.312827 5 C s 194 4.097722 9 C py
248 3.454676 11 N py 68 -3.354703 3 O s
249 -3.121900 11 N pz 39 2.699493 2 N py
103 -2.665090 5 C py 37 -2.639503 2 N s
250 2.633118 11 N s 192 -2.398443 9 C s
Vector 154 Occ=0.000000D+00 E= 1.238889D+00
MO Center= -2.9D-02, -4.7D-01, 2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.485255 2 N s 14 -8.035809 1 O s
68 -7.654492 3 O s 108 -5.715848 5 C pz
196 -5.502699 9 C s 132 -5.067985 6 N s
159 4.945855 7 N s 248 -3.956506 11 N py
246 -3.908285 11 N s 252 -3.701933 11 N py
Vector 155 Occ=0.000000D+00 E= 1.243242D+00
MO Center= 2.8D-01, 1.9D-01, -5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.184237 7 N s 132 -5.434301 6 N s
41 5.185728 2 N s 14 -3.465527 1 O s
101 2.241436 5 C s 135 2.210662 6 N pz
266 -1.904990 12 H s 196 -1.877583 9 C s
68 -1.825969 3 O s 246 -1.810388 11 N s
Vector 156 Occ=0.000000D+00 E= 1.280336D+00
MO Center= 6.8D-02, -3.3D-01, -2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.776084 9 C s 248 -3.463271 11 N py
219 -2.915625 10 O s 157 2.526606 7 N py
246 -2.446149 11 N s 14 -2.196928 1 O s
41 2.024540 2 N s 175 -1.965928 8 H s
39 -1.938363 2 N py 155 -1.923240 7 N s
Vector 157 Occ=0.000000D+00 E= 1.290051D+00
MO Center= -3.9D-01, -8.5D-02, 8.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -9.176017 3 O s 14 9.120439 1 O s
43 5.889813 2 N py 155 4.069047 7 N s
157 -3.763651 7 N py 192 -3.513181 9 C s
64 3.252586 3 O s 42 -3.226715 2 N px
44 2.994422 2 N pz 10 -2.677278 1 O s
Vector 158 Occ=0.000000D+00 E= 1.305304D+00
MO Center= 1.8D-01, 5.3D-02, -2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.095649 2 N s 68 -5.826107 3 O s
104 -4.494419 5 C pz 192 4.453337 9 C s
64 3.343100 3 O s 103 3.177648 5 C py
40 -3.087370 2 N pz 132 -3.081960 6 N s
105 -2.752214 5 C s 219 -2.444973 10 O s
Vector 159 Occ=0.000000D+00 E= 1.318023D+00
MO Center= -5.2D-01, -2.8D-01, 1.1D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.176442 2 N s 159 6.099013 7 N s
132 -5.236634 6 N s 68 -4.436397 3 O s
64 4.142831 3 O s 135 3.684766 6 N pz
108 -3.623863 5 C pz 14 -3.569777 1 O s
196 -3.537259 9 C s 157 3.227380 7 N py
Vector 160 Occ=0.000000D+00 E= 1.331915D+00
MO Center= -2.3D-01, -1.9D-02, 4.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.463998 7 N s 132 8.814028 6 N s
14 -7.427260 1 O s 196 7.247961 9 C s
105 -6.928956 5 C s 68 5.644420 3 O s
64 -4.054405 3 O s 246 -3.816150 11 N s
104 -3.558204 5 C pz 44 -3.444249 2 N pz
Vector 161 Occ=0.000000D+00 E= 1.342255D+00
MO Center= 7.1D-02, 7.2D-02, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.941490 9 C s 37 4.135920 2 N s
219 -4.035304 10 O s 68 3.614378 3 O s
132 3.452465 6 N s 14 -2.500011 1 O s
101 -2.309299 5 C s 64 -2.258145 3 O s
159 -2.203764 7 N s 43 -1.974989 2 N py
Vector 162 Occ=0.000000D+00 E= 1.353742D+00
MO Center= -8.8D-02, -4.9D-02, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.255478 9 C s 219 -4.051458 10 O s
37 3.695140 2 N s 195 -2.697319 9 C pz
104 -2.680192 5 C pz 128 -2.560644 6 N s
14 1.877259 1 O s 39 1.782596 2 N py
103 1.749121 5 C py 223 -1.574944 10 O s
Vector 163 Occ=0.000000D+00 E= 1.381098D+00
MO Center= -1.4D-01, -8.4D-01, 6.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.579636 5 C s 105 6.332874 5 C s
37 -6.023162 2 N s 246 -5.593097 11 N s
40 4.474856 2 N pz 195 4.280754 9 C pz
103 -4.185416 5 C py 68 -3.656154 3 O s
219 3.591319 10 O s 196 -3.533215 9 C s
Vector 164 Occ=0.000000D+00 E= 1.405358D+00
MO Center= 3.4D-01, 2.7D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.114062 5 C s 128 -5.956873 6 N s
246 -4.777471 11 N s 249 -3.733098 11 N pz
252 -3.654472 11 N py 159 3.591225 7 N s
250 -3.590969 11 N s 37 -3.550336 2 N s
266 -3.494876 12 H s 158 3.382647 7 N pz
Vector 165 Occ=0.000000D+00 E= 1.407858D+00
MO Center= 8.9D-02, -1.7D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.748933 9 C s 219 -6.069736 10 O s
128 -5.182101 6 N s 14 -5.099215 1 O s
41 4.256869 2 N s 195 -3.960812 9 C pz
104 3.664331 5 C pz 39 -3.431062 2 N py
223 -3.291253 10 O s 157 -3.037492 7 N py
Vector 166 Occ=0.000000D+00 E= 1.438473D+00
MO Center= -2.7D-01, -1.3D-01, 6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.826404 2 N s 101 -10.836460 5 C s
132 6.970511 6 N s 159 -6.769060 7 N s
104 -6.735000 5 C pz 102 4.257995 5 C px
39 3.956791 2 N py 14 3.766492 1 O s
105 -3.295121 5 C s 40 -3.186429 2 N pz
Vector 167 Occ=0.000000D+00 E= 1.510485D+00
MO Center= 5.2D-01, 4.3D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.991434 2 N s 68 -2.956668 3 O s
196 -2.677198 9 C s 195 2.578312 9 C pz
128 -2.394159 6 N s 105 2.339941 5 C s
108 -2.091808 5 C pz 248 -2.010006 11 N py
155 1.982348 7 N s 132 -1.956819 6 N s
Vector 168 Occ=0.000000D+00 E= 1.528608D+00
MO Center= 1.0D-01, 2.7D-01, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.609597 6 N s 155 -7.163886 7 N s
41 -6.412844 2 N s 37 -5.665482 2 N s
159 5.117239 7 N s 246 -4.729585 11 N s
265 4.533655 12 H s 103 -4.302918 5 C py
248 3.875517 11 N py 131 -3.753877 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.594164D+00
MO Center= -1.5D-01, 4.7D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.992812 5 C s 128 -9.346042 6 N s
41 -4.145063 2 N s 246 -4.056207 11 N s
103 3.891539 5 C py 195 -3.060211 9 C pz
155 2.872352 7 N s 130 2.838869 6 N py
219 -2.824164 10 O s 104 -2.676720 5 C pz
Vector 170 Occ=0.000000D+00 E= 1.614949D+00
MO Center= 4.0D-01, 3.5D-01, -8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -11.495057 11 N s 192 11.012578 9 C s
132 8.389947 6 N s 101 8.012363 5 C s
159 -7.194902 7 N s 155 -5.379440 7 N s
195 4.554956 9 C pz 103 -4.370066 5 C py
37 -4.145922 2 N s 250 -3.019323 11 N s
Vector 171 Occ=0.000000D+00 E= 1.641519D+00
MO Center= -1.1D-01, 5.7D-01, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.960096 7 N s 155 -15.207639 7 N s
132 -14.031762 6 N s 128 10.346334 6 N s
131 -5.539146 6 N pz 135 5.334528 6 N pz
158 -5.130948 7 N pz 195 5.086614 9 C pz
192 4.725548 9 C s 162 4.307798 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.659842D+00
MO Center= 2.8D-01, -2.2D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.440599 11 N s 192 -5.674070 9 C s
159 5.445874 7 N s 132 -5.132673 6 N s
155 -4.516930 7 N s 101 -4.235464 5 C s
105 -2.901256 5 C s 128 2.915483 6 N s
265 -2.847175 12 H s 104 2.824106 5 C pz
Vector 173 Occ=0.000000D+00 E= 1.664111D+00
MO Center= -3.1D-01, -4.8D-01, 8.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.584655 6 N s 155 -6.408667 7 N s
101 -4.215604 5 C s 103 -3.343104 5 C py
195 3.141048 9 C pz 192 2.665456 9 C s
250 -2.648837 11 N s 105 2.057915 5 C s
130 -1.967107 6 N py 193 -1.800340 9 C px
Vector 174 Occ=0.000000D+00 E= 1.734769D+00
MO Center= 1.4D-01, 7.9D-01, -6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.677786 11 N s 192 -4.846834 9 C s
174 4.251660 8 H s 195 -4.084808 9 C pz
161 -3.810431 7 N py 157 -3.501436 7 N py
155 -3.424911 7 N s 196 -3.417664 9 C s
101 -3.186837 5 C s 175 2.971327 8 H s
Vector 175 Occ=0.000000D+00 E= 1.776537D+00
MO Center= 7.6D-01, 3.8D-01, -1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.660345 6 N s 155 -1.433433 7 N s
159 -1.394775 7 N s 43 -1.323036 2 N py
128 1.253405 6 N s 207 1.176202 9 C d 0
37 -1.134514 2 N s 220 1.090092 10 O px
14 -1.020707 1 O s 68 0.984429 3 O s
Vector 176 Occ=0.000000D+00 E= 1.800697D+00
MO Center= -1.6D-01, -6.7D-01, 6.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.734877 1 O s 41 2.551512 2 N s
275 -2.074146 13 H s 11 -1.791598 1 O px
250 -1.752932 11 N s 103 -1.496341 5 C py
247 1.367038 11 N px 132 1.246285 6 N s
102 1.211331 5 C px 115 1.173969 5 C d -1
Vector 177 Occ=0.000000D+00 E= 1.844264D+00
MO Center= 6.9D-02, 1.7D-01, -8.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.416075 2 N s 103 4.372589 5 C py
174 -3.982999 8 H s 104 -3.584043 5 C pz
155 3.477429 7 N s 37 3.204110 2 N s
40 -3.052242 2 N pz 108 -3.027075 5 C pz
107 2.522535 5 C py 275 -2.332844 13 H s
Vector 178 Occ=0.000000D+00 E= 1.866219D+00
MO Center= -2.3D-02, -3.6D-01, 4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.599968 5 C s 128 -4.538636 6 N s
250 -4.407471 11 N s 105 3.613820 5 C s
41 -3.308480 2 N s 10 -3.237810 1 O s
265 -3.173009 12 H s 275 3.145027 13 H s
83 -2.501651 4 H s 248 -2.504943 11 N py
Vector 179 Occ=0.000000D+00 E= 1.924319D+00
MO Center= -5.6D-02, -8.8D-01, 5.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.016617 13 H s 10 -3.935152 1 O s
265 3.858772 12 H s 246 -3.577639 11 N s
41 -2.826686 2 N s 250 2.726745 11 N s
128 2.468675 6 N s 11 2.254156 1 O px
108 2.175826 5 C pz 196 1.983268 9 C s
Vector 180 Occ=0.000000D+00 E= 1.958148D+00
MO Center= -4.6D-01, -1.0D+00, 1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.476410 3 O s 39 -5.354938 2 N py
83 -5.070249 4 H s 10 -4.393076 1 O s
104 3.654271 5 C pz 41 -3.290469 2 N s
12 -3.036740 1 O py 66 -2.869860 3 O py
250 2.720459 11 N s 102 -2.538760 5 C px
Vector 181 Occ=0.000000D+00 E= 1.992678D+00
MO Center= -5.2D-01, -6.1D-01, 1.4D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.735885 1 O s 83 -5.113452 4 H s
37 -4.525986 2 N s 132 -4.470837 6 N s
64 4.428854 3 O s 159 3.839311 7 N s
39 3.014044 2 N py 66 -2.464100 3 O py
196 -2.374211 9 C s 275 -2.310727 13 H s
Vector 182 Occ=0.000000D+00 E= 2.049141D+00
MO Center= -6.4D-01, -6.4D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -6.465839 3 O s 37 6.201491 2 N s
159 -5.076386 7 N s 132 5.008430 6 N s
41 -3.599949 2 N s 101 -2.961796 5 C s
128 2.659165 6 N s 40 2.537246 2 N pz
196 2.518600 9 C s 67 2.490557 3 O pz
Vector 183 Occ=0.000000D+00 E= 2.124004D+00
MO Center= -2.3D-01, -7.8D-01, 8.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.611222 2 N s 41 -4.409310 2 N s
64 -3.915616 3 O s 10 -3.801579 1 O s
101 -3.106808 5 C s 196 2.879970 9 C s
132 -2.845348 6 N s 159 2.699520 7 N s
108 2.297064 5 C pz 66 2.252277 3 O py
Vector 184 Occ=0.000000D+00 E= 2.169501D+00
MO Center= 3.2D-01, 3.1D-01, -5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.318981 2 N s 37 -3.751700 2 N s
64 2.451748 3 O s 68 -2.235191 3 O s
196 -2.085444 9 C s 206 -1.831938 9 C d -1
108 -1.741896 5 C pz 105 1.562703 5 C s
44 1.486977 2 N pz 221 -1.455860 10 O py
Vector 185 Occ=0.000000D+00 E= 2.212310D+00
MO Center= -3.3D-02, -2.3D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.595537 9 C s 155 3.559463 7 N s
132 3.064929 6 N s 68 2.707396 3 O s
219 -2.586819 10 O s 105 -2.417880 5 C s
159 -2.424000 7 N s 41 -2.362252 2 N s
195 -2.289897 9 C pz 223 -2.143249 10 O s
Vector 186 Occ=0.000000D+00 E= 2.279125D+00
MO Center= 1.3D+00, 6.8D-01, -2.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.873834 10 O s 192 9.691358 9 C s
195 -4.992627 9 C pz 222 -4.793484 10 O pz
223 -4.697883 10 O s 159 -4.037425 7 N s
132 3.600151 6 N s 104 -3.271665 5 C pz
128 -2.937773 6 N s 193 2.650649 9 C px
Vector 187 Occ=0.000000D+00 E= 2.377730D+00
MO Center= 2.7D-01, 1.8D-01, -4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.655213 7 N s 132 -1.379428 6 N s
98 -1.171734 5 C px 42 -1.054243 2 N px
189 -1.040447 9 C px 37 -1.010551 2 N s
68 -0.883870 3 O s 106 0.876492 5 C px
196 -0.804400 9 C s 94 0.799781 5 C px
Vector 188 Occ=0.000000D+00 E= 2.407576D+00
MO Center= -6.6D-01, -6.6D-01, 1.6D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.202363 2 N s 68 -3.940317 3 O s
108 -3.247592 5 C pz 196 -2.415444 9 C s
43 2.071043 2 N py 44 1.687000 2 N pz
106 1.647744 5 C px 104 -1.479507 5 C pz
12 1.377315 1 O py 64 1.322170 3 O s
Vector 189 Occ=0.000000D+00 E= 2.424062D+00
MO Center= -4.4D-01, -1.6D+00, 9.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.705004 1 O s 159 -3.527607 7 N s
41 -3.069259 2 N s 43 2.734462 2 N py
250 2.668387 11 N s 275 -2.253546 13 H s
192 -2.095775 9 C s 37 -1.923254 2 N s
64 1.908905 3 O s 132 1.755925 6 N s
Vector 190 Occ=0.000000D+00 E= 2.459800D+00
MO Center= 1.6D-02, -1.6D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.969738 2 N s 68 -3.241284 3 O s
108 -2.553241 5 C pz 44 2.376215 2 N pz
14 -1.784432 1 O s 37 1.738367 2 N s
250 -1.708381 11 N s 196 -1.659974 9 C s
159 1.420779 7 N s 128 1.372779 6 N s
Vector 191 Occ=0.000000D+00 E= 2.593312D+00
MO Center= 4.2D-01, 6.1D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.470669 12 H s 248 -4.143145 11 N py
101 4.104208 5 C s 159 3.824408 7 N s
105 3.738285 5 C s 174 3.739567 8 H s
132 -3.608407 6 N s 157 -3.493903 7 N py
250 -2.951498 11 N s 37 -2.030936 2 N s
Vector 192 Occ=0.000000D+00 E= 2.766560D+00
MO Center= 2.3D-01, 9.3D-01, -8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.517208 7 N s 132 -7.679372 6 N s
250 6.425386 11 N s 192 -5.779642 9 C s
246 4.904798 11 N s 174 4.492122 8 H s
157 -4.224223 7 N py 41 -3.248018 2 N s
101 -3.230977 5 C s 248 3.206170 11 N py
Vector 193 Occ=0.000000D+00 E= 2.839873D+00
MO Center= 4.9D-01, 3.7D-01, -9.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.910891 11 N s 41 -1.717297 2 N s
68 1.627328 3 O s 105 -1.364168 5 C s
108 1.370478 5 C pz 196 1.088835 9 C s
128 -0.981207 6 N s 43 -0.923018 2 N py
106 -0.874874 5 C px 44 -0.833628 2 N pz
Vector 194 Occ=0.000000D+00 E= 2.860886D+00
MO Center= 3.6D-01, 3.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.380905 7 N s 155 -2.458464 7 N s
192 -2.372041 9 C s 246 2.300532 11 N s
128 2.229144 6 N s 132 -2.108594 6 N s
250 -1.859106 11 N s 219 1.738216 10 O s
105 1.711982 5 C s 196 -1.537618 9 C s
Vector 195 Occ=0.000000D+00 E= 2.879382D+00
MO Center= 4.6D-01, 3.0D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.116094 11 N s 41 -2.518444 2 N s
246 -2.237608 11 N s 132 2.095788 6 N s
159 -1.793498 7 N s 192 1.762426 9 C s
265 1.680391 12 H s 108 1.590055 5 C pz
103 -1.416056 5 C py 105 -1.345555 5 C s
Vector 196 Occ=0.000000D+00 E= 2.913670D+00
MO Center= 3.0D-01, 1.4D-01, -4.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.601558 11 N s 192 -1.449327 9 C s
155 -1.425696 7 N s 37 -1.097279 2 N s
68 1.102761 3 O s 64 1.050332 3 O s
128 0.981224 6 N s 132 0.853743 6 N s
275 -0.727947 13 H s 219 0.716749 10 O s
Vector 197 Occ=0.000000D+00 E= 2.941447D+00
MO Center= 3.2D-01, -1.2D-02, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.121170 5 C s 128 -2.545739 6 N s
37 -2.265169 2 N s 155 2.032625 7 N s
250 1.964508 11 N s 246 -1.923438 11 N s
41 1.725082 2 N s 105 -1.661251 5 C s
223 -1.494617 10 O s 39 -1.410618 2 N py
Vector 198 Occ=0.000000D+00 E= 3.006312D+00
MO Center= 2.6D-01, 6.3D-01, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.509907 7 N s 128 -4.065531 6 N s
103 2.754666 5 C py 37 2.241719 2 N s
132 -2.047880 6 N s 130 1.937439 6 N py
249 1.897758 11 N pz 190 -1.859137 9 C py
99 1.759253 5 C py 194 -1.500064 9 C py
Vector 199 Occ=0.000000D+00 E= 3.011936D+00
MO Center= 4.6D-01, 3.3D-01, -8.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.333969 7 N s 103 1.239995 5 C py
40 -1.170527 2 N pz 128 -1.165322 6 N s
159 -1.029118 7 N s 104 -0.886468 5 C pz
64 0.794630 3 O s 41 0.734363 2 N s
207 0.701883 9 C d 0 202 -0.684386 9 C d 0
Vector 200 Occ=0.000000D+00 E= 3.088514D+00
MO Center= 6.2D-01, 4.9D-01, -1.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.102038 9 C py 157 1.936618 7 N py
250 1.918093 11 N s 159 -1.823907 7 N s
206 1.748966 9 C d -1 41 -1.414399 2 N s
161 1.413437 7 N py 198 1.265444 9 C py
174 -1.162449 8 H s 252 1.089922 11 N py
Vector 201 Occ=0.000000D+00 E= 3.117192D+00
MO Center= 4.0D-01, -9.9D-03, -5.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.710127 6 N s 159 -4.529285 7 N s
192 -2.964795 9 C s 250 2.785192 11 N s
128 2.665301 6 N s 265 2.587893 12 H s
248 2.524243 11 N py 135 -1.851609 6 N pz
101 -1.820838 5 C s 37 -1.792166 2 N s
Vector 202 Occ=0.000000D+00 E= 3.141378D+00
MO Center= 2.0D-01, 1.3D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.634111 5 C s 41 -3.546332 2 N s
192 -3.444704 9 C s 249 -3.346724 11 N pz
104 -2.101131 5 C pz 246 -2.084306 11 N s
247 1.866231 11 N px 68 1.781988 3 O s
196 1.666221 9 C s 64 -1.477584 3 O s
Vector 203 Occ=0.000000D+00 E= 3.184157D+00
MO Center= -5.4D-02, 1.5D+00, -6.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.911509 7 N px 101 0.815971 5 C s
37 0.768483 2 N s 246 -0.748203 11 N s
148 -0.734007 7 N px 249 -0.686738 11 N pz
41 -0.601983 2 N s 104 -0.584305 5 C pz
250 -0.561959 11 N s 125 0.506097 6 N px
Vector 204 Occ=0.000000D+00 E= 3.218447D+00
MO Center= -4.1D-02, 2.1D-01, 3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.103056 11 N s 37 -2.781669 2 N s
104 2.703014 5 C pz 101 -2.299164 5 C s
159 -2.084027 7 N s 250 1.847786 11 N s
248 1.837667 11 N py 249 1.764593 11 N pz
115 -1.686831 5 C d -1 100 1.606104 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.257454D+00
MO Center= 1.0D-01, 3.9D-02, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.476898 6 N s 248 4.281922 11 N py
250 4.187511 11 N s 159 -4.151616 7 N s
101 -3.660714 5 C s 105 -3.447889 5 C s
37 3.039486 2 N s 195 -2.961218 9 C pz
41 -2.888019 2 N s 196 2.893134 9 C s
Vector 206 Occ=0.000000D+00 E= 3.309184D+00
MO Center= 3.3D-01, -5.7D-02, -4.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.638553 11 N s 37 -3.417204 2 N s
219 -3.337381 10 O s 195 -2.292415 9 C pz
191 -2.241050 9 C pz 41 2.150500 2 N s
248 1.648327 11 N py 100 1.634586 5 C pz
104 1.493221 5 C pz 39 -1.442629 2 N py
Vector 207 Occ=0.000000D+00 E= 3.334028D+00
MO Center= 6.6D-01, -4.8D-01, -7.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.030586 11 N s 219 -1.814177 10 O s
195 -1.607993 9 C pz 248 1.353151 11 N py
250 1.239719 11 N s 191 -1.109619 9 C pz
155 1.052642 7 N s 37 -0.989234 2 N s
132 0.968878 6 N s 41 -0.844710 2 N s
Vector 208 Occ=0.000000D+00 E= 3.358705D+00
MO Center= -9.3D-01, -9.8D-01, 2.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.283083 7 N s 132 -2.778981 6 N s
135 1.400986 6 N pz 41 -1.304546 2 N s
40 -1.132261 2 N pz 14 1.004396 1 O s
134 -0.951644 6 N py 68 0.914342 3 O s
103 0.890324 5 C py 86 0.859441 4 H px
Vector 209 Occ=0.000000D+00 E= 3.397304D+00
MO Center= -6.0D-01, -1.6D+00, 8.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.405140 5 C s 105 1.217759 5 C s
41 -1.117735 2 N s 196 -1.006213 9 C s
44 0.962768 2 N pz 104 0.949815 5 C pz
37 -0.904258 2 N s 39 -0.871060 2 N py
68 -0.788265 3 O s 280 0.790498 13 H pz
Vector 210 Occ=0.000000D+00 E= 3.409779D+00
MO Center= -5.8D-01, -1.3D-01, 7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.965365 7 N s 132 -2.503049 6 N s
43 1.107401 2 N py 135 1.081879 6 N pz
42 -0.907997 2 N px 68 -0.874447 3 O s
246 -0.748244 11 N s 125 0.627582 6 N px
280 0.610253 13 H pz 196 -0.579607 9 C s
Vector 211 Occ=0.000000D+00 E= 3.444882D+00
MO Center= -3.9D-01, 3.6D-01, 5.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.992698 2 N py 159 0.959064 7 N s
34 -0.768539 2 N px 125 -0.719561 6 N px
132 -0.720711 6 N s 246 -0.695973 11 N s
40 0.614179 2 N pz 104 -0.607607 5 C pz
101 -0.593503 5 C s 30 0.580891 2 N px
Vector 212 Occ=0.000000D+00 E= 3.494862D+00
MO Center= 2.2D-01, 8.6D-01, -8.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.395867 6 N s 175 -2.092433 8 H s
192 1.975066 9 C s 161 1.904128 7 N py
159 -1.891383 7 N s 266 1.521154 12 H s
157 1.449955 7 N py 252 1.430088 11 N py
219 -1.142486 10 O s 162 -1.106051 7 N pz
Vector 213 Occ=0.000000D+00 E= 3.540522D+00
MO Center= -4.9D-01, -1.3D+00, 5.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.503131 2 N py 105 1.399373 5 C s
132 -1.331016 6 N s 159 1.317777 7 N s
68 -1.295722 3 O s 196 -1.079113 9 C s
44 1.004041 2 N pz 104 0.850700 5 C pz
175 -0.794419 8 H s 108 -0.786727 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.559894D+00
MO Center= -1.7D-01, -3.2D-01, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.221967 7 N s 132 -1.770518 6 N s
249 1.623754 11 N pz 219 1.414109 10 O s
37 -1.399871 2 N s 41 1.376138 2 N s
104 1.359984 5 C pz 155 -1.261178 7 N s
115 -1.185104 5 C d -1 247 -1.141306 11 N px
Vector 215 Occ=0.000000D+00 E= 3.573762D+00
MO Center= 1.5D-02, 9.7D-01, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.175501 7 N s 132 1.992123 6 N s
249 -1.028243 11 N pz 196 0.988747 9 C s
104 -0.974464 5 C pz 37 0.924571 2 N s
68 0.874348 3 O s 192 0.868608 9 C s
102 0.848061 5 C px 152 -0.803485 7 N px
Vector 216 Occ=0.000000D+00 E= 3.624622D+00
MO Center= 5.6D-01, -4.4D-01, -6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.050550 6 N s 159 -2.028896 7 N s
247 1.250284 11 N px 105 -1.000180 5 C s
37 0.932540 2 N s 14 -0.918684 1 O s
246 -0.824904 11 N s 196 0.793521 9 C s
243 -0.741976 11 N px 41 0.673144 2 N s
Vector 217 Occ=0.000000D+00 E= 3.636292D+00
MO Center= -2.1D-01, -6.2D-02, 4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.094456 2 N s 132 2.889825 6 N s
192 2.718603 9 C s 246 -2.589022 11 N s
41 2.239929 2 N s 105 -2.129080 5 C s
159 -1.909251 7 N s 196 1.796642 9 C s
104 -1.732038 5 C pz 248 -1.540776 11 N py
Vector 218 Occ=0.000000D+00 E= 3.683630D+00
MO Center= -1.4D-01, -3.4D-01, 4.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.114193 5 C s 155 -2.829569 7 N s
192 2.081516 9 C s 266 -1.975489 12 H s
37 -1.825765 2 N s 128 1.509040 6 N s
250 1.488792 11 N s 41 -1.247997 2 N s
84 1.176033 4 H s 157 1.051967 7 N py
Vector 219 Occ=0.000000D+00 E= 3.722348D+00
MO Center= -1.6D-01, 1.1D-01, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.895668 7 N s 101 -3.816694 5 C s
37 3.650057 2 N s 105 -2.832104 5 C s
196 2.814935 9 C s 104 -2.287815 5 C pz
132 2.254440 6 N s 41 1.723942 2 N s
249 -1.634016 11 N pz 102 1.602360 5 C px
Vector 220 Occ=0.000000D+00 E= 3.751915D+00
MO Center= -4.6D-01, -5.3D-01, 8.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.905359 11 N s 192 -3.184148 9 C s
155 2.278282 7 N s 101 -2.183287 5 C s
157 -1.673954 7 N py 276 -1.615303 13 H s
195 -1.501368 9 C pz 37 -1.491207 2 N s
104 1.493886 5 C pz 14 1.447463 1 O s
Vector 221 Occ=0.000000D+00 E= 3.788950D+00
MO Center= -9.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.289711 7 N s 101 3.763307 5 C s
68 2.991432 3 O s 132 -2.958791 6 N s
84 -2.862769 4 H s 105 2.416038 5 C s
37 -2.079431 2 N s 276 -2.042832 13 H s
135 1.975393 6 N pz 39 -1.869753 2 N py
Vector 222 Occ=0.000000D+00 E= 3.829931D+00
MO Center= 7.4D-01, -2.9D-01, -9.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.754635 9 C s 159 -3.917722 7 N s
132 3.662914 6 N s 196 2.703579 9 C s
248 -2.296114 11 N py 105 -2.139670 5 C s
128 -1.952458 6 N s 249 1.656257 11 N pz
157 1.564238 7 N py 161 1.553104 7 N py
Vector 223 Occ=0.000000D+00 E= 3.849243D+00
MO Center= 1.8D-01, 9.2D-01, -7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.615510 5 C s 159 4.461014 7 N s
132 -4.095967 6 N s 192 3.082718 9 C s
105 2.846381 5 C s 246 -2.372410 11 N s
250 -2.323734 11 N s 158 2.125634 7 N pz
249 -2.084648 11 N pz 247 1.718470 11 N px
Vector 224 Occ=0.000000D+00 E= 3.923682D+00
MO Center= -4.5D-01, -4.5D-01, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.205963 6 N s 159 -2.659090 7 N s
246 -2.645459 11 N s 101 2.466635 5 C s
250 -2.400693 11 N s 155 -2.194729 7 N s
128 2.126380 6 N s 192 2.132121 9 C s
10 -1.674893 1 O s 103 -1.665049 5 C py
Vector 225 Occ=0.000000D+00 E= 4.099188D+00
MO Center= -2.6D-01, 1.9D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.350891 6 N s 155 -2.283026 7 N s
101 -2.181364 5 C s 158 -1.435050 7 N pz
41 1.326577 2 N s 132 -1.285952 6 N s
159 1.278453 7 N s 246 -1.148170 11 N s
131 -1.141527 6 N pz 126 -1.119611 6 N py
Vector 226 Occ=0.000000D+00 E= 4.283316D+00
MO Center= -3.4D-01, 1.8D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.537969 6 N s 159 5.531192 7 N s
132 -4.359614 6 N s 155 -4.042168 7 N s
158 -2.033306 7 N pz 41 1.925335 2 N s
68 -1.745097 3 O s 37 -1.649427 2 N s
192 1.624886 9 C s 131 -1.614825 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.310591D+00
MO Center= -6.2D-02, 1.3D+00, -5.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.238598 9 C s 132 1.160864 6 N s
155 1.021842 7 N s 219 0.999334 10 O s
128 -0.952591 6 N s 105 -0.923571 5 C s
196 0.833139 9 C s 159 -0.779545 7 N s
246 0.705819 11 N s 174 -0.668746 8 H s
Vector 228 Occ=0.000000D+00 E= 4.322763D+00
MO Center= 1.9D-01, 1.1D+00, -8.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.925031 6 N s 159 -3.752481 7 N s
192 -2.364320 9 C s 105 -2.110694 5 C s
196 2.018962 9 C s 155 1.996571 7 N s
219 1.732381 10 O s 174 -1.379732 8 H s
135 -1.298121 6 N pz 246 1.274325 11 N s
Vector 229 Occ=0.000000D+00 E= 4.350616D+00
MO Center= -1.8D-01, 4.1D-01, 1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.999125 5 C s 37 -3.618713 2 N s
155 2.483190 7 N s 128 -1.997155 6 N s
158 1.415020 7 N pz 103 -1.391517 5 C py
246 -1.289917 11 N s 131 1.223565 6 N pz
40 1.128121 2 N pz 159 -1.070886 7 N s
Vector 230 Occ=0.000000D+00 E= 4.416307D+00
MO Center= -2.9D-01, 1.1D+00, -2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.499885 5 C s 37 -1.076935 2 N s
41 -0.968765 2 N s 40 0.706973 2 N pz
103 -0.698372 5 C py 64 -0.566557 3 O s
38 -0.544057 2 N px 140 0.514400 6 N d 2
68 0.504516 3 O s 136 -0.465919 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.459303D+00
MO Center= 1.9D-01, -2.3D-01, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.794416 3 O s 159 -0.770399 7 N s
101 -0.686333 5 C s 40 -0.674457 2 N pz
39 -0.644769 2 N py 256 0.637345 11 N d 0
38 0.514529 2 N px 132 0.475702 6 N s
246 0.472617 11 N s 261 -0.450466 11 N d 0
Vector 232 Occ=0.000000D+00 E= 4.488154D+00
MO Center= -2.5D-01, 1.6D-03, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.712745 6 N s 159 1.139140 7 N s
132 -1.131482 6 N s 41 -1.029986 2 N s
155 -0.832813 7 N s 39 -0.814425 2 N py
104 0.770363 5 C pz 103 -0.722613 5 C py
45 0.716738 2 N d -2 105 0.714875 5 C s
Vector 233 Occ=0.000000D+00 E= 4.518806D+00
MO Center= -2.8D-01, 4.4D-01, 3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.984866 6 N s 101 -1.492748 5 C s
155 -0.899205 7 N s 64 -0.799513 3 O s
103 -0.757934 5 C py 246 0.680404 11 N s
250 0.588396 11 N s 129 0.578085 6 N px
170 -0.553109 7 N d 0 158 -0.546029 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.551450D+00
MO Center= -3.0D-02, 5.4D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.037832 5 C s 128 -4.651042 6 N s
155 1.797063 7 N s 37 -1.730776 2 N s
105 1.566026 5 C s 246 -1.542247 11 N s
252 -1.258690 11 N py 103 1.224914 5 C py
130 1.098891 6 N py 131 1.049163 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.566029D+00
MO Center= -5.8D-01, -1.3D-02, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.215611 6 N s 159 -1.137187 7 N s
61 -1.099950 3 O px 103 -0.959536 5 C py
128 0.951902 6 N s 57 0.865143 3 O px
101 0.692813 5 C s 43 -0.687244 2 N py
64 -0.682928 3 O s 65 0.684086 3 O px
Vector 236 Occ=0.000000D+00 E= 4.578704D+00
MO Center= -6.5D-02, 5.1D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.508919 5 C s 128 -2.344933 6 N s
105 2.128077 5 C s 246 -1.951966 11 N s
37 -1.896967 2 N s 250 -1.099761 11 N s
155 1.089086 7 N s 196 -0.956238 9 C s
132 -0.944363 6 N s 39 -0.912200 2 N py
Vector 237 Occ=0.000000D+00 E= 4.596726D+00
MO Center= -2.9D-01, -7.7D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.814495 5 C s 105 1.770509 5 C s
37 -1.708142 2 N s 41 1.637011 2 N s
14 -1.528298 1 O s 196 -1.485017 9 C s
246 -1.491745 11 N s 44 1.347092 2 N pz
108 -1.287160 5 C pz 43 -1.185713 2 N py
Vector 238 Occ=0.000000D+00 E= 4.623333D+00
MO Center= 5.3D-01, 6.0D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.270437 6 N s 155 3.135939 7 N s
159 -3.066367 7 N s 246 -2.326926 11 N s
128 -1.863410 6 N s 131 1.735580 6 N pz
134 1.651179 6 N py 135 -1.627988 6 N pz
158 1.505923 7 N pz 130 -1.438465 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646753D+00
MO Center= 7.2D-01, 2.9D-01, -1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.893636 10 O px 41 -0.722482 2 N s
212 -0.715926 10 O px 220 -0.653880 10 O px
101 0.607499 5 C s 218 0.537857 10 O pz
246 -0.494567 11 N s 105 0.491198 5 C s
43 0.467247 2 N py 116 0.463563 5 C d 0
Vector 240 Occ=0.000000D+00 E= 4.685610D+00
MO Center= 2.2D-02, 2.1D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.333156 6 N s 159 -2.135008 7 N s
155 -1.303234 7 N s 128 1.062332 6 N s
41 -1.044383 2 N s 103 -0.985855 5 C py
196 0.907214 9 C s 192 0.793578 9 C s
157 0.764260 7 N py 130 -0.721595 6 N py
Vector 241 Occ=0.000000D+00 E= 4.693899D+00
MO Center= -2.6D-01, 7.1D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.477863 6 N s 159 -3.711165 7 N s
37 -2.235562 2 N s 192 1.741360 9 C s
155 -1.525431 7 N s 104 1.405888 5 C pz
130 -1.298061 6 N py 195 1.273226 9 C pz
39 -1.255116 2 N py 162 -1.101117 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.730590D+00
MO Center= 6.1D-01, 1.6D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.966373 6 N s 216 0.789588 10 O px
14 -0.699021 1 O s 212 -0.620662 10 O px
155 -0.607938 7 N s 43 -0.592802 2 N py
10 0.569677 1 O s 103 -0.538590 5 C py
128 0.527933 6 N s 50 0.511892 2 N d -2
Vector 243 Occ=0.000000D+00 E= 4.793184D+00
MO Center= -2.0D-02, 6.6D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.688135 7 N s 104 -2.086714 5 C pz
192 -1.950666 9 C s 128 -1.679004 6 N s
37 1.646496 2 N s 159 -1.645478 7 N s
132 1.619924 6 N s 195 -1.311202 9 C pz
105 -1.249671 5 C s 249 -1.124164 11 N pz
Vector 244 Occ=0.000000D+00 E= 4.818655D+00
MO Center= -1.1D-01, 2.8D-01, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.362873 7 N s 105 -1.659300 5 C s
128 -1.409828 6 N s 132 1.388151 6 N s
131 1.135719 6 N pz 130 -1.124775 6 N py
196 1.070273 9 C s 108 1.061032 5 C pz
68 1.015280 3 O s 103 -1.014674 5 C py
Vector 245 Occ=0.000000D+00 E= 4.831256D+00
MO Center= 3.0D-01, -5.2D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.822805 5 C s 41 2.650501 2 N s
37 1.924443 2 N s 128 1.883974 6 N s
132 -1.548064 6 N s 104 -1.516397 5 C pz
40 -1.298301 2 N pz 105 -1.269147 5 C s
260 -0.995691 11 N d -1 250 0.929177 11 N s
Vector 246 Occ=0.000000D+00 E= 4.875090D+00
MO Center= 1.3D-01, -5.5D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.679287 7 N s 246 -1.781587 11 N s
101 1.750507 5 C s 132 -1.685977 6 N s
64 1.200117 3 O s 135 1.143865 6 N pz
104 -1.092967 5 C pz 155 -1.006564 7 N s
223 -0.815152 10 O s 250 -0.806020 11 N s
Vector 247 Occ=0.000000D+00 E= 4.902579D+00
MO Center= 1.2D-01, -7.8D-02, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.414705 2 N s 101 -1.243234 5 C s
103 1.155498 5 C py 266 -0.995691 12 H s
37 0.942494 2 N s 68 -0.927870 3 O s
252 -0.903697 11 N py 107 0.869322 5 C py
99 0.807746 5 C py 248 -0.792283 11 N py
Vector 248 Occ=0.000000D+00 E= 4.986821D+00
MO Center= -3.6D-02, 7.9D-01, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.261002 6 N s 159 -5.262097 7 N s
135 -2.073480 6 N pz 158 2.014650 7 N pz
131 1.996680 6 N pz 246 1.914186 11 N s
194 1.624127 9 C py 128 -1.567390 6 N s
162 -1.317543 7 N pz 101 -1.294596 5 C s
Vector 249 Occ=0.000000D+00 E= 5.059591D+00
MO Center= 6.1D-02, 2.9D-01, -2.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.169413 7 N s 159 -2.269664 7 N s
128 -2.079409 6 N s 104 -1.961346 5 C pz
265 -1.913460 12 H s 37 1.732312 2 N s
41 1.692621 2 N s 132 1.694166 6 N s
105 1.539365 5 C s 250 -1.474145 11 N s
Vector 250 Occ=0.000000D+00 E= 5.092057D+00
MO Center= -2.1D-01, -9.5D-01, 8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.704240 6 N s 265 -1.458847 12 H s
246 1.410305 11 N s 118 1.381640 5 C d 2
51 1.343320 2 N d -1 10 -1.233925 1 O s
43 1.122483 2 N py 101 -1.078464 5 C s
14 1.057937 1 O s 9 0.977379 1 O pz
Vector 251 Occ=0.000000D+00 E= 5.132474D+00
MO Center= 5.4D-01, 5.3D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.713832 7 N s 132 -2.065863 6 N s
194 -1.974700 9 C py 250 -1.667351 11 N s
157 -1.611058 7 N py 101 1.483828 5 C s
206 -1.463988 9 C d -1 174 1.453269 8 H s
245 1.220449 11 N pz 249 1.115602 11 N pz
Vector 252 Occ=0.000000D+00 E= 5.220011D+00
MO Center= -3.7D-01, -9.0D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.322337 7 N s 132 -3.550260 6 N s
10 2.112267 1 O s 135 2.013095 6 N pz
14 -1.700590 1 O s 64 1.463745 3 O s
134 -1.276696 6 N py 41 1.247401 2 N s
275 -1.163070 13 H s 100 -1.130436 5 C pz
Vector 253 Occ=0.000000D+00 E= 5.329231D+00
MO Center= -1.8D-01, -1.6D-01, 5.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.276007 2 N s 155 1.945346 7 N s
104 -1.785305 5 C pz 64 -1.691199 3 O s
41 1.640673 2 N s 10 1.574346 1 O s
101 -1.560636 5 C s 192 -1.523273 9 C s
14 -1.493749 1 O s 68 1.358239 3 O s
Vector 254 Occ=0.000000D+00 E= 5.406948D+00
MO Center= 4.3D-03, 4.8D-01, -1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.568360 7 N s 265 2.443436 12 H s
174 -2.395816 8 H s 250 2.404339 11 N s
128 -2.123601 6 N s 132 -1.745055 6 N s
159 1.562524 7 N s 248 1.545000 11 N py
249 1.455630 11 N pz 14 1.432477 1 O s
Vector 255 Occ=0.000000D+00 E= 5.542423D+00
MO Center= 3.6D-01, -4.4D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.151338 11 N s 159 5.099479 7 N s
132 -4.200863 6 N s 68 -2.132308 3 O s
192 -1.784326 9 C s 155 -1.774755 7 N s
265 -1.658212 12 H s 161 -1.621286 7 N py
174 1.592292 8 H s 196 -1.402011 9 C s
Vector 256 Occ=0.000000D+00 E= 5.590599D+00
MO Center= -2.4D-01, 5.9D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.809182 6 N s 154 -1.124666 7 N pz
103 -1.090081 5 C py 246 -1.038198 11 N s
127 -0.950011 6 N pz 100 0.880407 5 C pz
153 0.867102 7 N py 14 -0.810373 1 O s
192 0.810344 9 C s 64 -0.772196 3 O s
Vector 257 Occ=0.000000D+00 E= 5.729401D+00
MO Center= 2.0D-01, -3.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.297441 6 N s 159 -3.242770 7 N s
219 -3.156675 10 O s 192 2.477244 9 C s
41 -2.308992 2 N s 196 1.922939 9 C s
191 -1.398431 9 C pz 105 -1.379964 5 C s
8 -1.324415 1 O py 195 -1.268727 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.817544D+00
MO Center= 7.2D-01, 9.2D-02, -1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.153376 10 O s 192 -3.521128 9 C s
159 3.184451 7 N s 132 -2.959094 6 N s
191 2.536962 9 C pz 196 -2.542704 9 C s
105 2.447273 5 C s 195 2.001827 9 C pz
218 1.774548 10 O pz 37 -1.528105 2 N s
Vector 259 Occ=0.000000D+00 E= 5.898457D+00
MO Center= -7.2D-01, -3.2D-01, 1.7D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.923953 2 N s 104 -1.866376 5 C pz
63 -1.630328 3 O pz 37 1.564812 2 N s
219 -1.569985 10 O s 128 -1.460584 6 N s
40 -1.440021 2 N pz 36 -1.421471 2 N pz
246 -1.330074 11 N s 159 -1.291769 7 N s
Vector 260 Occ=0.000000D+00 E= 6.404652D+00
MO Center= -2.3D-01, -9.4D-01, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.717311 6 N s 72 0.574861 3 O d -2
21 -0.532175 1 O d 1 20 0.449639 1 O d 0
246 -0.403560 11 N s 108 -0.368118 5 C pz
159 -0.362650 7 N s 103 -0.354811 5 C py
196 -0.356214 9 C s 105 0.349999 5 C s
Vector 261 Occ=0.000000D+00 E= 6.410326D+00
MO Center= 1.1D+00, 4.5D-01, -2.0D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.762440 10 O d -2 231 -0.497346 10 O d 2
228 0.490373 10 O d -1 232 -0.408450 10 O d -2
128 -0.270028 6 N s 236 0.266786 10 O d 2
233 -0.261432 10 O d -1 21 0.240551 1 O d 1
72 -0.211705 3 O d -2 20 -0.207902 1 O d 0
Vector 262 Occ=0.000000D+00 E= 6.445780D+00
MO Center= -8.1D-01, -6.3D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.698366 3 O d -2 159 0.587027 7 N s
101 0.562563 5 C s 75 0.515074 3 O d 1
10 0.463015 1 O s 21 0.438459 1 O d 1
77 -0.421340 3 O d -2 74 -0.398081 3 O d 0
41 -0.393919 2 N s 196 0.393282 9 C s
Vector 263 Occ=0.000000D+00 E= 6.468754D+00
MO Center= 1.4D+00, 7.4D-01, -2.6D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.652463 9 C s 105 1.518627 5 C s
195 1.512322 9 C pz 219 1.392243 10 O s
155 -1.276544 7 N s 246 -1.016592 11 N s
159 0.998589 7 N s 231 -0.826018 10 O d 2
108 -0.811002 5 C pz 223 0.805546 10 O s
Vector 264 Occ=0.000000D+00 E= 6.495829D+00
MO Center= -7.8D-01, -7.1D-01, 2.0D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.868874 2 N s 132 -0.814196 6 N s
103 0.777295 5 C py 159 0.649375 7 N s
75 0.603617 3 O d 1 74 -0.587169 3 O d 0
38 0.488886 2 N px 20 0.432455 1 O d 0
128 -0.418642 6 N s 80 -0.409397 3 O d 1
Vector 265 Occ=0.000000D+00 E= 6.558710D+00
MO Center= -3.6D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.087114 11 N s 19 0.917830 1 O d -1
37 -0.920776 2 N s 41 -0.876437 2 N s
192 -0.799896 9 C s 132 -0.753857 6 N s
250 0.707475 11 N s 40 0.658970 2 N pz
24 -0.633496 1 O d -1 104 0.634501 5 C pz
Vector 266 Occ=0.000000D+00 E= 6.591291D+00
MO Center= -1.9D-01, -1.9D+00, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.286575 1 O s 14 1.158266 1 O s
11 -0.880790 1 O px 275 -0.797852 13 H s
246 -0.782870 11 N s 39 0.745685 2 N py
250 -0.707856 11 N s 21 0.622802 1 O d 1
104 -0.619226 5 C pz 18 0.556154 1 O d -2
Vector 267 Occ=0.000000D+00 E= 6.675414D+00
MO Center= 1.4D+00, 7.5D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.871109 10 O d 0 234 -0.671595 10 O d 0
230 -0.554628 10 O d 1 220 -0.502587 10 O px
207 -0.477309 9 C d 0 159 0.436433 7 N s
231 -0.432156 10 O d 2 235 0.426918 10 O d 1
132 -0.407580 6 N s 236 0.331673 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.713415D+00
MO Center= -4.8D-01, -1.3D+00, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.533112 3 O s 159 -1.493164 7 N s
40 -1.268076 2 N pz 14 -1.104443 1 O s
68 1.093321 3 O s 132 1.047715 6 N s
66 -1.013282 3 O py 10 -1.004517 1 O s
103 1.001787 5 C py 101 -0.935375 5 C s
Vector 269 Occ=0.000000D+00 E= 6.773072D+00
MO Center= -7.6D-01, -7.5D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.214950 2 N s 64 -2.692414 3 O s
10 -1.884242 1 O s 68 -1.620259 3 O s
196 1.400349 9 C s 66 1.334306 3 O py
83 1.268451 4 H s 105 -1.012441 5 C s
104 -0.883920 5 C pz 40 0.836010 2 N pz
Vector 270 Occ=0.000000D+00 E= 6.813241D+00
MO Center= -6.5D-01, -9.7D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.247969 1 O s 10 2.104803 1 O s
39 2.088818 2 N py 159 -1.355718 7 N s
132 1.320509 6 N s 68 -1.291012 3 O s
43 0.978160 2 N py 275 -0.935771 13 H s
64 -0.796587 3 O s 103 -0.792912 5 C py
Vector 271 Occ=0.000000D+00 E= 6.851765D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.581196 9 C s 219 -2.563861 10 O s
132 2.189027 6 N s 159 -1.956938 7 N s
223 -1.694623 10 O s 222 -1.526745 10 O pz
196 1.273570 9 C s 250 -1.064019 11 N s
246 -1.050321 11 N s 230 0.889466 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.896716D+00
MO Center= 1.4D+00, 7.6D-01, -2.6D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.317472 9 C d -1 221 1.061662 10 O py
228 -0.979465 10 O d -1 233 0.955771 10 O d -1
248 0.783278 11 N py 246 0.772381 11 N s
205 -0.634818 9 C d -2 192 -0.554360 9 C s
157 0.536991 7 N py 155 -0.529946 7 N s
Vector 273 Occ=0.000000D+00 E= 7.000063D+00
MO Center= -1.0D+00, -2.4D-01, 2.3D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.148074 4 H s 67 -1.784375 3 O pz
68 1.792249 3 O s 64 -1.122391 3 O s
78 1.117003 3 O d -1 73 -1.050354 3 O d -1
39 -0.875226 2 N py 159 -0.790056 7 N s
90 0.780252 4 H py 40 -0.741880 2 N pz
Vector 274 Occ=0.000000D+00 E= 7.016412D+00
MO Center= -1.4D-01, -2.0D+00, 1.4D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.578660 2 N s 12 -1.797053 1 O py
14 -1.775400 1 O s 275 -1.775261 13 H s
23 0.938465 1 O d -2 18 -0.912845 1 O d -2
192 0.870225 9 C s 246 -0.741366 11 N s
159 0.736370 7 N s 10 0.721008 1 O s
Vector 275 Occ=0.000000D+00 E= 2.353151D+01
MO Center= 1.2D-01, 4.4D-02, -1.2D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.022611 5 C s 92 -1.827637 5 C s
101 -1.660688 5 C s 246 1.275711 11 N s
192 -1.207142 9 C s 37 1.061766 2 N s
184 1.006274 9 C s 183 -0.909287 9 C s
219 0.885828 10 O s 97 -0.873612 5 C s
Vector 276 Occ=0.000000D+00 E= 2.372808D+01
MO Center= 6.6D-01, 4.7D-01, -1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.043051 9 C s 183 -1.831605 9 C s
219 1.742541 10 O s 192 -1.234791 9 C s
196 1.095533 9 C s 188 -1.063385 9 C s
105 -1.044063 5 C s 93 -1.017090 5 C s
195 0.936794 9 C pz 92 0.911512 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498680D+01
MO Center= -2.2D-01, 7.5D-01, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.474325 5 C s 147 -1.424336 7 N s
146 1.340120 7 N s 29 -1.221201 2 N s
120 -1.191095 6 N s 28 1.146576 2 N s
119 1.121268 6 N s 128 -0.880215 6 N s
250 -0.880482 11 N s 192 0.798283 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517261D+01
MO Center= -3.3D-01, 2.7D-02, 5.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.838954 2 N s 28 1.716832 2 N s
147 1.215095 7 N s 146 -1.136879 7 N s
192 -0.622257 9 C s 41 -0.603302 2 N s
104 0.589430 5 C pz 250 0.584972 11 N s
120 0.574020 6 N s 33 0.537135 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520714D+01
MO Center= 7.9D-02, 5.8D-01, -3.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.410285 11 N s 237 -1.321084 11 N s
120 1.304191 6 N s 119 -1.219949 6 N s
147 -1.114664 7 N s 146 1.042059 7 N s
159 0.853466 7 N s 128 0.806682 6 N s
103 -0.637980 5 C py 29 -0.591078 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528409D+01
MO Center= 2.0D-01, 3.4D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.702294 11 N s 237 1.590874 11 N s
120 1.351087 6 N s 119 -1.260848 6 N s
246 -1.059515 11 N s 128 0.886737 6 N s
147 -0.717234 7 N s 146 0.669016 7 N s
195 0.657767 9 C pz 250 -0.591621 11 N s
Vector 281 Occ=0.000000D+00 E= 4.953264D+01
MO Center= -2.3D-01, -1.8D+00, 1.5D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.185674 1 O s 1 2.090891 1 O s
41 -2.022217 2 N s 14 1.137064 1 O s
56 -0.862241 3 O s 55 0.824907 3 O s
10 -0.808256 1 O s 68 0.606505 3 O s
108 0.475379 5 C pz 196 0.464510 9 C s
Vector 282 Occ=0.000000D+00 E= 4.955689D+01
MO Center= -8.9D-01, -4.4D-01, 2.1D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.172302 3 O s 55 2.076955 3 O s
68 1.297970 3 O s 64 -0.976625 3 O s
41 -0.863935 2 N s 2 0.859453 1 O s
1 -0.821680 1 O s 132 0.604150 6 N s
14 -0.566963 1 O s 44 -0.556911 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.966898D+01
MO Center= 1.4D+00, 7.5D-01, -2.6D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.338369 10 O s 210 2.233798 10 O s
195 -0.760257 9 C pz 219 -0.702267 10 O s
128 -0.505326 6 N s 223 -0.455637 10 O s
105 -0.445416 5 C s 215 0.423602 10 O s
155 0.401539 7 N s 193 0.401481 9 C px
center of mass
--------------
x = 0.11955082 y = 0.04827000 z = -0.02862978
moments of inertia (a.u.)
------------------
1770.850424181564 -91.617825808405 503.768155077964
-91.617825808405 1404.826209366421 476.031705367660
503.768155077964 476.031705367660 886.675225448098
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.769907 -3.816120 -3.816120 6.862334
1 0 1 0 -0.672456 -0.854807 -0.854807 1.037159
1 0 0 1 0.690054 0.403887 0.403887 -0.117719
2 2 0 0 -29.204541 -83.305770 -83.305770 137.406998
2 1 1 0 3.853149 -22.532812 -22.532812 48.918772
2 1 0 1 -7.454720 127.337071 127.337071 -262.128863
2 0 2 0 -10.518554 -176.911122 -176.911122 343.303689
2 0 1 1 -11.440550 119.896045 119.896045 -251.232641
2 0 0 2 -17.147366 -305.795431 -305.795431 594.443497
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.198639 -3.931181 2.595349 -0.000046 0.004019 0.001401
2 N -0.970279 -1.523388 2.396380 -0.006571 0.003876 -0.005424
3 O -1.968095 -0.378078 4.389209 0.005354 -0.001376 -0.003683
4 H -2.422694 -1.665598 5.646488 0.000797 0.000490 -0.000510
5 C -0.120613 -0.176315 0.515609 0.004088 -0.011932 0.012826
6 N -0.867060 2.409772 0.307738 -0.001989 0.001977 -0.003775
7 N 0.071845 3.178293 -1.687151 -0.001612 0.001192 0.002347
8 H -0.199162 5.018697 -2.286274 0.000726 0.000316 -0.000772
9 C 1.583980 1.162403 -3.149725 0.000774 -0.000090 -0.003487
10 O 2.629325 1.450383 -5.057972 -0.000640 -0.000335 0.001972
11 N 1.259924 -0.879005 -1.486516 -0.001524 0.003095 0.002009
12 H 2.087630 -2.589103 -1.805628 -0.000154 -0.001097 -0.000709
13 H -1.545378 -5.072065 2.006535 0.000796 -0.000135 -0.002195
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.24 |
----------------------------------------
| WALL | 0.03 | 27.27 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -522.55247408 -2.2D-03 0.01182 0.00205 0.04200 0.10301 1385.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34212 -0.00352
2 Stretch 1 13 0.98461 0.00020
3 Stretch 2 3 1.32598 -0.00619
4 Stretch 2 5 1.30417 -0.01182
5 Stretch 3 4 0.98221 -0.00088
6 Stretch 5 6 1.42861 0.00350
7 Stretch 5 11 1.33958 -0.00169
8 Stretch 6 7 1.23558 -0.00111
9 Stretch 7 8 1.03420 0.00043
10 Stretch 7 9 1.54185 0.00082
11 Stretch 9 10 1.16143 -0.00206
12 Stretch 9 11 1.40393 0.00103
13 Stretch 11 12 1.01945 0.00103
14 Bend 1 2 3 119.51749 0.00121
15 Bend 1 2 5 118.28668 -0.00110
16 Bend 2 1 13 109.69861 0.00014
17 Bend 2 3 4 108.61413 -0.00023
18 Bend 2 5 6 119.14530 0.00003
19 Bend 2 5 11 129.78172 0.00094
20 Bend 3 2 5 119.62928 -0.00055
21 Bend 5 6 7 105.65824 0.00033
22 Bend 5 11 9 110.41673 0.00075
23 Bend 5 11 12 127.71432 -0.00029
24 Bend 6 5 11 110.84227 -0.00103
25 Bend 6 7 8 121.07173 0.00068
26 Bend 6 7 9 114.19459 -0.00037
27 Bend 7 9 10 126.35853 -0.00006
28 Bend 7 9 11 98.87559 0.00031
29 Bend 8 7 9 124.72355 -0.00032
30 Bend 9 11 12 121.78329 -0.00045
31 Bend 10 9 11 134.76484 -0.00025
32 Torsion 1 2 3 4 -15.56869 -0.00061
33 Torsion 1 2 5 6 -178.37178 -0.00020
34 Torsion 1 2 5 11 7.69600 0.00066
35 Torsion 2 5 6 7 -176.17794 0.00023
36 Torsion 2 5 11 9 175.39982 -0.00050
37 Torsion 2 5 11 12 -7.95449 -0.00032
38 Torsion 3 2 1 13 95.43804 0.00189
39 Torsion 3 2 5 6 -16.61482 -0.00149
40 Torsion 3 2 5 11 169.45297 -0.00064
41 Torsion 4 3 2 5 -177.10018 0.00113
42 Torsion 5 2 1 13 -102.78410 0.00027
43 Torsion 5 6 7 8 179.69809 0.00018
44 Torsion 5 6 7 9 0.80303 0.00030
45 Torsion 5 11 9 7 -0.54341 -0.00011
46 Torsion 5 11 9 10 179.08764 -0.00013
47 Torsion 6 5 11 9 1.06906 0.00026
48 Torsion 6 5 11 12 177.71476 0.00044
49 Torsion 6 7 9 10 -179.88153 -0.00014
50 Torsion 6 7 9 11 -0.20681 -0.00016
51 Torsion 7 6 5 11 -1.16443 -0.00037
52 Torsion 7 9 11 12 -177.42206 -0.00028
53 Torsion 8 7 9 10 1.26995 -0.00003
54 Torsion 8 7 9 11 -179.05533 -0.00006
55 Torsion 10 9 11 12 2.20899 -0.00031
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1387.6
Time prior to 1st pass: 1387.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5518835865 -9.91D+02 6.69D-04 7.24D-03 1401.1
d= 0,ls=0.0,diis 2 -522.5529928924 -1.11D-03 1.65D-04 6.65D-04 1414.8
d= 0,ls=0.0,diis 3 -522.5526339511 3.59D-04 1.28D-04 3.56D-03 1428.7
d= 0,ls=0.0,diis 4 -522.5530653700 -4.31D-04 2.28D-05 8.15D-05 1442.5
d= 0,ls=0.0,diis 5 -522.5530730354 -7.67D-06 7.87D-06 1.32D-05 1456.1
d= 0,ls=0.0,diis 6 -522.5530742309 -1.20D-06 2.54D-06 9.46D-07 1469.8
d= 0,ls=0.0,diis 7 -522.5530743270 -9.61D-08 9.60D-07 1.76D-07 1483.4
Total DFT energy = -522.553074327048
One electron energy = -1614.921275140653
Coulomb energy = 688.612157665994
Exchange-Corr. energy = -65.100428708274
Nuclear repulsion energy = 468.856471855884
Numeric. integr. density = 66.000008604600
Total iterative time = 95.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.961979D+01
MO Center= -2.3D-01, -1.8D+00, 1.5D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.512364 1 O s 2 0.436460 1 O s
55 -0.203593 3 O s 56 -0.173419 3 O s
14 0.026503 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961978D+01
MO Center= -9.2D-01, -4.6D-01, 2.2D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.512359 3 O s 56 0.436454 3 O s
1 0.203597 1 O s 2 0.173445 1 O s
41 -0.039054 2 N s 68 0.028382 3 O s
Vector 3 Occ=2.000000D+00 E=-1.954079D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495311D+01
MO Center= -4.9D-01, -8.0D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465560 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487726D+01
MO Center= 4.1D-02, 1.7D+00, -9.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465635 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485613D+01
MO Center= -4.4D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557323 6 N s 120 0.465699 6 N s
128 -0.031176 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480324D+01
MO Center= 6.7D-01, -4.6D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465517 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075305D+01
MO Center= -5.6D-02, -8.4D-02, 2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563012 5 C s 93 0.462929 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073643D+01
MO Center= 8.4D-01, 6.1D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633634D+00
MO Center= -5.4D-01, -9.2D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363885 2 N s 60 0.280890 3 O s
6 0.263588 1 O s 41 0.250615 2 N s
64 0.221704 3 O s 10 0.203906 1 O s
68 -0.179224 3 O s 37 0.167647 2 N s
29 -0.130154 2 N s 14 -0.116058 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568455D+00
MO Center= -9.5D-03, 1.0D+00, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330537 7 N s 124 0.310565 6 N s
128 0.176321 6 N s 155 0.175310 7 N s
188 0.135118 9 C s 97 0.129148 5 C s
242 0.128699 11 N s 246 0.123884 11 N s
147 -0.119712 7 N s 120 -0.112763 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495192D+00
MO Center= -5.3D-01, -1.1D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.377434 1 O s 60 -0.366301 3 O s
10 0.314732 1 O s 64 -0.299658 3 O s
68 0.182491 3 O s 14 -0.151782 1 O s
2 -0.130288 1 O s 56 0.125986 3 O s
35 -0.117686 2 N py 43 -0.106311 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487764D+00
MO Center= 1.0D+00, 6.8D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456260 10 O s 219 0.315761 10 O s
188 0.261465 9 C s 211 -0.158569 10 O s
124 -0.118822 6 N s 218 0.104710 10 O pz
184 -0.099217 9 C s 210 -0.099212 10 O s
191 -0.091492 9 C pz 187 -0.086808 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.403910D+00
MO Center= 3.3D-01, -3.6D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.382614 11 N s 246 0.254956 11 N s
97 0.236446 5 C s 151 -0.197705 7 N s
238 -0.140172 11 N s 6 -0.117878 1 O s
124 -0.110241 6 N s 215 -0.101826 10 O s
10 -0.100337 1 O s 237 -0.088935 11 N s
Vector 15 Occ=2.000000D+00 E=-1.320409D+00
MO Center= -2.0D-01, -4.0D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252778 2 N s 97 0.218166 5 C s
37 0.209935 2 N s 242 -0.206923 11 N s
60 -0.198789 3 O s 246 -0.178815 11 N s
6 -0.169648 1 O s 64 -0.170284 3 O s
41 -0.146119 2 N s 10 -0.145376 1 O s
Vector 16 Occ=2.000000D+00 E=-1.212347D+00
MO Center= -9.8D-02, 8.6D-01, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308296 7 N s 155 0.269078 7 N s
124 -0.267226 6 N s 128 -0.258527 6 N s
33 0.188914 2 N s 37 0.134446 2 N s
41 -0.128965 2 N s 196 0.128639 9 C s
99 -0.126572 5 C py 132 0.125513 6 N s
Vector 17 Occ=2.000000D+00 E=-1.109828D+00
MO Center= 2.9D-01, 4.5D-01, -6.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.345792 7 N s 132 -0.274585 6 N s
188 -0.222430 9 C s 196 -0.189364 9 C s
244 -0.153838 11 N py 242 0.151034 11 N s
154 0.133330 7 N pz 192 -0.130865 9 C s
126 0.129127 6 N py 105 0.128076 5 C s
Vector 18 Occ=2.000000D+00 E=-1.088318D+00
MO Center= -1.5D-01, -2.9D-01, 4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.236271 5 C s 33 -0.174522 2 N s
36 -0.144851 2 N pz 60 0.143127 3 O s
245 0.137223 11 N pz 64 0.136498 3 O s
37 -0.132756 2 N s 63 0.128814 3 O pz
8 -0.127252 1 O py 155 0.117022 7 N s
Vector 19 Occ=2.000000D+00 E=-1.064179D+00
MO Center= -2.2D-01, -1.0D+00, 8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220987 1 O py 35 -0.194934 2 N py
4 0.147908 1 O py 159 -0.137506 7 N s
63 0.130638 3 O pz 12 0.127670 1 O py
31 -0.127947 2 N py 275 -0.115012 13 H s
274 -0.099776 13 H s 245 0.098063 11 N pz
Vector 20 Occ=2.000000D+00 E=-1.014022D+00
MO Center= -2.0D-01, -2.9D-01, 6.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.204963 2 N pz 63 -0.196665 3 O pz
245 0.182319 11 N pz 100 -0.161938 5 C pz
188 -0.155579 9 C s 32 0.136847 2 N pz
132 0.136905 6 N s 59 -0.131712 3 O pz
241 0.122238 11 N pz 159 -0.120320 7 N s
Vector 21 Occ=2.000000D+00 E=-9.839621D-01
MO Center= -1.5D-01, 4.8D-01, 8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.181870 6 N pz 153 0.164951 7 N py
99 0.156168 5 C py 128 0.137899 6 N s
154 -0.137968 7 N pz 174 0.128174 8 H s
123 0.125105 6 N pz 126 -0.124454 6 N py
149 0.115090 7 N py 95 0.107735 5 C py
Vector 22 Occ=2.000000D+00 E=-9.653946D-01
MO Center= -3.0D-01, -2.6D-01, 7.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.201345 7 N s 34 0.195140 2 N px
10 0.154526 1 O s 37 -0.142867 2 N s
35 0.139855 2 N py 132 -0.133781 6 N s
30 0.128702 2 N px 98 0.127459 5 C px
7 0.122298 1 O px 38 0.121465 2 N px
Vector 23 Occ=2.000000D+00 E=-9.424199D-01
MO Center= 5.6D-01, 2.8D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.257058 11 N py 159 0.203023 7 N s
153 0.199478 7 N py 265 -0.186444 12 H s
190 -0.183271 9 C py 240 0.175038 11 N py
132 -0.151176 6 N s 149 0.132910 7 N py
264 -0.131933 12 H s 186 -0.124983 9 C py
Vector 24 Occ=2.000000D+00 E=-9.174821D-01
MO Center= 4.8D-04, 3.6D-01, -6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187859 7 N px 125 0.152802 6 N px
10 -0.148296 1 O s 159 -0.139283 7 N s
7 -0.135992 1 O px 156 0.132822 7 N px
148 0.121580 7 N px 189 0.110749 9 C px
6 -0.102068 1 O s 34 -0.101733 2 N px
Vector 25 Occ=2.000000D+00 E=-8.566646D-01
MO Center= -4.9D-01, -2.5D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.265450 3 O py 64 0.266199 3 O s
159 0.249362 7 N s 132 -0.233447 6 N s
66 0.189053 3 O py 58 0.184852 3 O py
60 0.178902 3 O s 219 -0.160014 10 O s
83 -0.133534 4 H s 218 0.122117 10 O pz
Vector 26 Occ=2.000000D+00 E=-8.557735D-01
MO Center= 1.0D+00, 5.5D-01, -1.9D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.403293 10 O s 215 0.272250 10 O s
218 -0.265168 10 O pz 188 -0.204415 9 C s
214 -0.192026 10 O pz 192 -0.166709 9 C s
159 0.162901 7 N s 191 0.159887 9 C pz
216 0.157598 10 O px 132 -0.148936 6 N s
Vector 27 Occ=2.000000D+00 E=-8.219074D-01
MO Center= 4.0D-01, 8.3D-02, -5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.173236 9 C px 216 0.173874 10 O px
7 0.151235 1 O px 10 0.141848 1 O s
220 0.134027 10 O px 125 -0.118209 6 N px
212 0.116809 10 O px 243 0.117164 11 N px
185 0.116040 9 C px 11 0.113196 1 O px
Vector 28 Occ=2.000000D+00 E=-8.186121D-01
MO Center= -1.1D-01, -5.9D-01, 7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.229794 1 O px 10 0.210428 1 O s
11 0.169725 1 O px 3 0.159148 1 O px
61 -0.143817 3 O px 6 0.136277 1 O s
152 0.127784 7 N px 65 -0.119340 3 O px
125 0.118222 6 N px 243 -0.112072 11 N px
Vector 29 Occ=2.000000D+00 E=-7.892331D-01
MO Center= -6.6D-02, 1.1D+00, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.390888 6 N s 124 0.230026 6 N s
126 0.205908 6 N py 217 0.172492 10 O py
127 0.166088 6 N pz 125 -0.164719 6 N px
155 -0.155629 7 N s 130 0.151615 6 N py
122 0.139738 6 N py 221 0.130173 10 O py
Vector 30 Occ=2.000000D+00 E=-7.761811D-01
MO Center= 2.4D-01, 8.8D-02, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.188354 3 O px 243 -0.177374 11 N px
98 -0.165526 5 C px 65 0.162550 3 O px
216 0.162091 10 O px 247 -0.139355 11 N px
57 0.127978 3 O px 220 0.123102 10 O px
239 -0.115610 11 N px 102 -0.113705 5 C px
Vector 31 Occ=2.000000D+00 E=-7.673156D-01
MO Center= -2.9D-01, -1.6D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.379798 1 O pz 13 0.340582 1 O pz
5 0.261163 1 O pz 62 0.165390 3 O py
41 0.158736 2 N s 132 -0.154900 6 N s
159 0.151787 7 N s 7 -0.149905 1 O px
66 0.133481 3 O py 11 -0.131327 1 O px
Vector 32 Occ=2.000000D+00 E=-7.042922D-01
MO Center= 8.8D-01, 8.3D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.350005 10 O py 221 0.282911 10 O py
213 0.240828 10 O py 159 -0.185739 7 N s
128 -0.168977 6 N s 41 0.131977 2 N s
216 -0.126797 10 O px 127 -0.112102 6 N pz
154 0.103208 7 N pz 134 0.097925 6 N py
Vector 33 Occ=2.000000D+00 E=-6.761893D-01
MO Center= -5.0D-02, -2.6D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.232443 3 O px 65 0.215615 3 O px
34 -0.194415 2 N px 243 0.184693 11 N px
247 0.167773 11 N px 38 -0.163386 2 N px
57 0.159515 3 O px 159 0.151489 7 N s
216 -0.142070 10 O px 30 -0.127971 2 N px
Vector 34 Occ=0.000000D+00 E=-5.656536D-01
MO Center= -1.6D-01, 7.1D-01, -2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.233407 6 N px 156 -0.229744 7 N px
125 0.225014 6 N px 152 -0.217555 7 N px
34 -0.202239 2 N px 38 -0.190243 2 N px
121 0.148056 6 N px 148 -0.141941 7 N px
30 -0.132745 2 N px 158 -0.132538 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.124350D-01
MO Center= -8.6D-02, 2.6D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.389574 5 C px 98 0.292789 5 C px
129 -0.279096 6 N px 41 0.275617 2 N s
104 0.267807 5 C pz 38 -0.258911 2 N px
125 -0.220255 6 N px 34 -0.197326 2 N px
94 0.185908 5 C px 68 -0.183927 3 O s
Vector 36 Occ=0.000000D+00 E=-3.690939D-01
MO Center= 7.8D-01, 4.6D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.491783 9 C px 189 0.323407 9 C px
195 0.261905 9 C pz 247 -0.255142 11 N px
220 -0.247096 10 O px 216 -0.210614 10 O px
185 0.206527 9 C px 102 0.189834 5 C px
191 0.186367 9 C pz 194 0.171615 9 C py
Vector 37 Occ=0.000000D+00 E=-3.582301D-01
MO Center= -5.0D-01, -1.6D+00, 8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.980186 2 N s 14 -0.829464 1 O s
10 -0.594576 1 O s 276 0.492412 13 H s
37 0.455959 2 N s 43 -0.287528 2 N py
39 -0.277532 2 N py 6 -0.272575 1 O s
246 -0.229609 11 N s 275 0.217275 13 H s
Vector 38 Occ=0.000000D+00 E=-3.410650D-01
MO Center= -5.6D-01, -5.3D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.740241 3 O s 132 0.717721 6 N s
84 -0.494763 4 H s 64 0.436849 3 O s
41 -0.422524 2 N s 128 0.422061 6 N s
103 -0.278400 5 C py 44 -0.238269 2 N pz
60 0.234235 3 O s 162 -0.230667 7 N pz
Vector 39 Occ=0.000000D+00 E=-3.255019D-01
MO Center= 2.0D-01, 1.6D-01, -3.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.882828 2 N s 196 -0.801432 9 C s
155 0.576111 7 N s 246 0.566074 11 N s
37 0.549148 2 N s 132 0.547143 6 N s
192 -0.497271 9 C s 14 -0.378780 1 O s
266 -0.371257 12 H s 162 -0.337726 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.090054D-01
MO Center= -4.9D-01, -2.9D-01, 5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.098169 2 N s 37 0.851703 2 N s
105 -0.712696 5 C s 132 -0.575180 6 N s
175 0.457539 8 H s 155 -0.388021 7 N s
43 0.384267 2 N py 33 0.363702 2 N s
108 -0.353334 5 C pz 266 0.343699 12 H s
Vector 41 Occ=0.000000D+00 E=-2.926349D-01
MO Center= -2.4D-01, 8.2D-01, -1.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.211775 7 N s 132 1.192923 6 N s
175 0.660569 8 H s 84 0.596696 4 H s
41 -0.519769 2 N s 105 -0.487670 5 C s
68 -0.369551 3 O s 176 0.369942 8 H s
196 0.353797 9 C s 155 -0.347692 7 N s
Vector 42 Occ=0.000000D+00 E=-2.795040D-01
MO Center= -5.3D-03, -2.8D-01, -1.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.135555 6 N s 159 1.042395 7 N s
105 1.035560 5 C s 192 -0.556728 9 C s
266 -0.535248 12 H s 41 0.461062 2 N s
14 -0.454208 1 O s 44 -0.446681 2 N pz
196 0.437542 9 C s 37 0.406673 2 N s
Vector 43 Occ=0.000000D+00 E=-2.642509D-01
MO Center= -1.1D-01, -1.1D+00, 7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.751983 6 N s 276 -0.673464 13 H s
84 0.654312 4 H s 196 -0.627702 9 C s
68 -0.504200 3 O s 14 0.452358 1 O s
266 0.446296 12 H s 267 0.442913 12 H s
246 -0.413970 11 N s 85 0.394608 4 H s
Vector 44 Occ=0.000000D+00 E=-2.453404D-01
MO Center= 2.7D-01, 1.9D-01, -7.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.792216 9 C s 105 -1.102654 5 C s
192 0.894327 9 C s 132 -0.864888 6 N s
108 0.722143 5 C pz 250 0.647615 11 N s
253 0.610992 11 N pz 162 0.584996 7 N pz
41 -0.522879 2 N s 199 0.422510 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.381378D-01
MO Center= 1.6D-01, 5.2D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.990949 9 C s 108 -0.870076 5 C pz
68 -0.796726 3 O s 105 -0.730926 5 C s
41 0.705613 2 N s 192 0.602395 9 C s
14 0.569840 1 O s 84 0.441476 4 H s
276 -0.412968 13 H s 44 0.380264 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.278320D-01
MO Center= 1.8D-01, 4.1D-01, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.530984 6 N s 41 0.939560 2 N s
106 0.935437 5 C px 108 -0.922131 5 C pz
276 0.838984 13 H s 159 -0.809643 7 N s
162 -0.638244 7 N pz 223 -0.537348 10 O s
199 -0.462724 9 C pz 14 -0.454094 1 O s
Vector 47 Occ=0.000000D+00 E=-2.123013D-01
MO Center= 1.4D-01, -4.8D-01, 7.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.906598 2 N s 107 1.737180 5 C py
159 -1.565746 7 N s 196 -1.276712 9 C s
101 1.187094 5 C s 14 -1.108870 1 O s
135 -1.001109 6 N pz 108 -0.865095 5 C pz
134 0.830995 6 N py 68 -0.784564 3 O s
Vector 48 Occ=0.000000D+00 E=-1.932692D-01
MO Center= 3.3D-02, -7.2D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.026536 6 N s 159 -6.709892 7 N s
162 -2.410508 7 N pz 135 -1.966883 6 N pz
107 -1.563745 5 C py 105 1.476350 5 C s
108 1.176342 5 C pz 14 -1.013676 1 O s
252 0.999906 11 N py 161 0.932062 7 N py
Vector 49 Occ=0.000000D+00 E=-1.894300D-01
MO Center= -2.0D-01, 6.2D-02, -6.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 0.922600 5 C px 159 0.880027 7 N s
14 -0.824891 1 O s 197 -0.824809 9 C px
160 -0.685719 7 N px 68 0.642235 3 O s
43 -0.615735 2 N py 134 -0.559341 6 N py
105 -0.523518 5 C s 42 0.511472 2 N px
Vector 50 Occ=0.000000D+00 E=-1.813515D-01
MO Center= -8.7D-02, 6.6D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.962512 6 N s 159 -2.515234 7 N s
105 1.282617 5 C s 253 -1.237804 11 N pz
107 -1.030994 5 C py 161 0.900948 7 N py
44 -0.717841 2 N pz 160 0.720123 7 N px
196 -0.692263 9 C s 68 0.665826 3 O s
Vector 51 Occ=0.000000D+00 E=-1.749900D-01
MO Center= -2.2D-02, 5.5D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.053532 6 N s 159 -2.791303 7 N s
108 -2.016038 5 C pz 41 1.807551 2 N s
250 -1.591281 11 N s 68 -1.513600 3 O s
199 0.970506 9 C pz 105 0.956776 5 C s
161 0.951221 7 N py 44 0.887566 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.617952D-01
MO Center= 7.4D-01, -4.5D-03, -1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.774671 9 C s 41 -3.188928 2 N s
108 2.096290 5 C pz 198 -1.774151 9 C py
68 1.479090 3 O s 101 -1.159344 5 C s
252 1.070451 11 N py 161 0.899653 7 N py
132 -0.872399 6 N s 199 0.801284 9 C pz
Vector 53 Occ=0.000000D+00 E=-1.552219D-01
MO Center= -2.5D-01, 1.0D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.053858 2 N s 108 -3.124200 5 C pz
159 3.062188 7 N s 68 -2.602830 3 O s
196 -2.415841 9 C s 106 1.945156 5 C px
132 -1.882718 6 N s 198 -1.230117 9 C py
135 1.209673 6 N pz 14 -1.103271 1 O s
Vector 54 Occ=0.000000D+00 E=-1.508907D-01
MO Center= -1.2D-01, -9.8D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.088513 2 N s 196 2.055200 9 C s
252 -1.969349 11 N py 14 -1.520468 1 O s
107 1.477030 5 C py 43 -1.276991 2 N py
68 -1.210903 3 O s 44 1.200579 2 N pz
250 -0.963323 11 N s 42 -0.853084 2 N px
Vector 55 Occ=0.000000D+00 E=-1.413245D-01
MO Center= -4.0D-01, -1.7D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.795236 2 N s 196 -2.646557 9 C s
44 2.277012 2 N pz 68 -2.114398 3 O s
199 -1.737839 9 C pz 105 1.704035 5 C s
250 1.292763 11 N s 85 -1.234078 4 H s
43 -1.123357 2 N py 276 -1.063148 13 H s
Vector 56 Occ=0.000000D+00 E=-1.328078D-01
MO Center= -1.9D-01, -3.7D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.720161 7 N s 132 -6.571053 6 N s
68 3.264775 3 O s 41 -2.513996 2 N s
162 2.449187 7 N pz 135 2.418101 6 N pz
107 -2.206412 5 C py 44 -2.028442 2 N pz
42 2.013572 2 N px 43 -1.953098 2 N py
Vector 57 Occ=0.000000D+00 E=-1.215142D-01
MO Center= -3.9D-01, 6.4D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.509305 9 C s 107 2.303419 5 C py
176 -1.930230 8 H s 250 1.799261 11 N s
161 1.576914 7 N py 267 1.500073 12 H s
134 -1.433521 6 N py 41 1.414878 2 N s
42 1.374280 2 N px 106 -1.128073 5 C px
Vector 58 Occ=0.000000D+00 E=-1.196169D-01
MO Center= 3.2D-01, -4.7D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.783699 9 C s 105 -2.900080 5 C s
250 -2.169537 11 N s 267 -1.929868 12 H s
134 -1.853420 6 N py 159 1.765912 7 N s
68 1.438151 3 O s 84 -1.199022 4 H s
162 1.109870 7 N pz 14 -1.089695 1 O s
Vector 59 Occ=0.000000D+00 E=-1.123325D-01
MO Center= 7.8D-01, 2.5D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.078099 5 C s 196 -4.463553 9 C s
108 -3.828984 5 C pz 14 2.472590 1 O s
199 -2.454034 9 C pz 267 -2.437385 12 H s
43 2.351437 2 N py 197 2.126621 9 C px
106 2.028647 5 C px 250 -1.565686 11 N s
Vector 60 Occ=0.000000D+00 E=-1.100824D-01
MO Center= -2.6D-02, 4.5D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.387673 12 H s 250 -2.123995 11 N s
196 -1.951822 9 C s 132 1.560142 6 N s
133 1.538520 6 N px 105 -1.460562 5 C s
134 -1.342326 6 N py 135 -1.130734 6 N pz
14 -1.117477 1 O s 176 0.990592 8 H s
Vector 61 Occ=0.000000D+00 E=-1.039002D-01
MO Center= 1.6D-01, 8.8D-01, -9.9D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.009111 9 C s 159 -8.112104 7 N s
132 6.805392 6 N s 105 -5.876669 5 C s
108 5.722630 5 C pz 199 4.648859 9 C pz
41 -4.403530 2 N s 107 -2.780248 5 C py
106 -2.686539 5 C px 162 -2.311534 7 N pz
Vector 62 Occ=0.000000D+00 E=-9.938641D-02
MO Center= -5.0D-01, 8.5D-02, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.751796 5 C s 196 -4.088519 9 C s
250 -2.842461 11 N s 41 -2.048703 2 N s
199 -1.989617 9 C pz 134 1.735728 6 N py
108 -1.715040 5 C pz 135 -1.641422 6 N pz
197 1.430102 9 C px 159 -1.342095 7 N s
Vector 63 Occ=0.000000D+00 E=-8.888321D-02
MO Center= -1.1D-01, 6.7D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.668907 9 C s 105 -6.124079 5 C s
108 4.643070 5 C pz 41 -4.413764 2 N s
107 -3.860372 5 C py 199 3.107930 9 C pz
160 -2.820043 7 N px 252 2.345834 11 N py
176 -2.291518 8 H s 132 -2.126357 6 N s
Vector 64 Occ=0.000000D+00 E=-8.278469D-02
MO Center= -6.5D-01, -1.0D+00, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.009162 6 N s 43 -5.451476 2 N py
107 5.387091 5 C py 159 -5.010578 7 N s
41 4.896688 2 N s 196 -4.853852 9 C s
162 -3.426888 7 N pz 14 -3.089656 1 O s
250 2.943480 11 N s 252 -1.839005 11 N py
Vector 65 Occ=0.000000D+00 E=-7.691334D-02
MO Center= -7.5D-02, -9.9D-02, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.664786 6 N s 43 3.593398 2 N py
159 2.889208 7 N s 106 2.807170 5 C px
14 2.646211 1 O s 251 -2.069697 11 N px
196 2.012801 9 C s 68 -1.821207 3 O s
42 -1.762672 2 N px 108 1.716036 5 C pz
Vector 66 Occ=0.000000D+00 E=-5.981549D-02
MO Center= 3.1D-01, -7.8D-01, -3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.486325 7 N s 132 -6.425609 6 N s
105 -5.557672 5 C s 196 4.230903 9 C s
135 3.713258 6 N pz 108 3.380127 5 C pz
107 -3.181619 5 C py 267 -2.407217 12 H s
160 -2.245717 7 N px 198 -2.017330 9 C py
Vector 67 Occ=0.000000D+00 E=-5.653880D-02
MO Center= 3.1D-03, -1.8D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.857651 9 C s 159 -7.408566 7 N s
41 -6.915993 2 N s 250 -6.873065 11 N s
105 4.354811 5 C s 101 2.897970 5 C s
132 2.735661 6 N s 198 -2.314566 9 C py
253 2.189261 11 N pz 252 -2.167339 11 N py
Vector 68 Occ=0.000000D+00 E=-5.441470D-02
MO Center= 6.5D-01, -8.7D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.696992 5 C s 41 -7.350191 2 N s
159 -5.958967 7 N s 44 -5.168254 2 N pz
68 4.865403 3 O s 132 4.436001 6 N s
253 -4.397014 11 N pz 250 -3.868682 11 N s
43 -2.912479 2 N py 196 -2.678302 9 C s
Vector 69 Occ=0.000000D+00 E=-4.353204D-02
MO Center= 1.1D-01, 1.8D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.031069 5 C s 196 -6.044813 9 C s
41 -5.119471 2 N s 132 4.652734 6 N s
161 3.347281 7 N py 175 -2.905554 8 H s
253 -2.687218 11 N pz 162 -2.588226 7 N pz
267 -2.150977 12 H s 251 2.086925 11 N px
Vector 70 Occ=0.000000D+00 E=-3.520866D-02
MO Center= -2.3D-01, -3.0D-01, 6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.684384 7 N s 132 -11.794196 6 N s
135 5.417399 6 N pz 250 -4.471834 11 N s
134 -4.217900 6 N py 44 -3.666200 2 N pz
162 3.549329 7 N pz 43 -3.418241 2 N py
133 -3.036015 6 N px 106 2.695216 5 C px
Vector 71 Occ=0.000000D+00 E=-3.299906D-02
MO Center= -4.3D-01, -1.5D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.142447 5 C s 196 -7.093185 9 C s
108 -3.135968 5 C pz 42 2.543432 2 N px
253 -2.438964 11 N pz 14 -2.121558 1 O s
43 -2.028755 2 N py 44 1.998755 2 N pz
198 1.887349 9 C py 69 -1.798198 3 O px
Vector 72 Occ=0.000000D+00 E=-2.596456D-02
MO Center= 5.1D-02, -8.0D-02, 8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.364505 2 N s 250 -9.129641 11 N s
105 -7.725051 5 C s 108 -5.079135 5 C pz
196 4.715629 9 C s 44 -4.527461 2 N pz
107 3.731330 5 C py 132 -3.487195 6 N s
14 -3.365871 1 O s 42 3.065682 2 N px
Vector 73 Occ=0.000000D+00 E=-1.951799D-02
MO Center= 6.2D-01, 3.1D-01, -9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.137380 2 N s 132 -9.969408 6 N s
198 5.739643 9 C py 108 -5.382472 5 C pz
250 5.053644 11 N s 252 -4.898298 11 N py
162 4.635009 7 N pz 107 4.207283 5 C py
266 -4.129751 12 H s 196 -3.479775 9 C s
Vector 74 Occ=0.000000D+00 E=-1.756016D-03
MO Center= -2.8D-01, -1.6D-01, 5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.218215 9 C s 108 -9.028653 5 C pz
105 8.543731 5 C s 44 6.977718 2 N pz
159 6.494886 7 N s 106 6.338139 5 C px
250 -5.197560 11 N s 68 -4.978485 3 O s
42 -4.817840 2 N px 135 4.033687 6 N pz
Vector 75 Occ=0.000000D+00 E= 5.562492D-03
MO Center= -2.1D-01, 2.5D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -11.662322 5 C pz 250 -11.589671 11 N s
105 11.160633 5 C s 196 -9.172888 9 C s
41 8.952092 2 N s 106 7.698400 5 C px
43 6.280104 2 N py 68 -6.116967 3 O s
42 -4.696027 2 N px 44 4.573005 2 N pz
Vector 76 Occ=0.000000D+00 E= 1.609054D-02
MO Center= 2.5D-02, -5.9D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.472823 7 N s 132 -18.379744 6 N s
135 7.398330 6 N pz 162 6.320577 7 N pz
276 -6.151191 13 H s 42 5.810280 2 N px
250 -5.830996 11 N s 15 -4.578955 1 O px
68 4.367767 3 O s 134 -4.314692 6 N py
Vector 77 Occ=0.000000D+00 E= 2.543413D-02
MO Center= 9.5D-01, 4.8D-01, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.829942 7 N s 41 -9.904376 2 N s
132 -6.616267 6 N s 135 4.810485 6 N pz
196 4.754468 9 C s 107 -4.227519 5 C py
160 -3.121212 7 N px 106 -3.063695 5 C px
134 -3.041599 6 N py 14 2.989594 1 O s
Vector 78 Occ=0.000000D+00 E= 2.714844D-02
MO Center= 2.7D-01, 7.0D-01, -5.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.274430 6 N s 196 24.738246 9 C s
41 -19.750863 2 N s 159 -18.520285 7 N s
105 -17.994474 5 C s 108 16.652630 5 C pz
107 -10.848930 5 C py 135 -6.065611 6 N pz
106 -5.822132 5 C px 199 4.820558 9 C pz
Vector 79 Occ=0.000000D+00 E= 3.881250D-02
MO Center= 9.5D-02, 2.0D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.119820 11 N py 134 4.954690 6 N py
266 4.696614 12 H s 107 -4.652854 5 C py
43 4.011991 2 N py 159 -3.778627 7 N s
108 3.234009 5 C pz 192 -2.483768 9 C s
135 -2.430537 6 N pz 14 2.305344 1 O s
Vector 80 Occ=0.000000D+00 E= 5.076204D-02
MO Center= -2.7D-01, 6.0D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.692923 7 N s 132 36.926279 6 N s
41 18.039305 2 N s 196 -13.356145 9 C s
105 10.840245 5 C s 162 -10.647451 7 N pz
108 -10.584862 5 C pz 135 -10.329993 6 N pz
250 -6.116506 11 N s 44 5.800984 2 N pz
Vector 81 Occ=0.000000D+00 E= 6.891120D-02
MO Center= -1.6D-02, 6.3D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.521852 7 N s 132 -8.998958 6 N s
161 -6.228178 7 N py 223 -5.671259 10 O s
252 -5.018004 11 N py 68 4.072048 3 O s
44 -3.833083 2 N pz 43 3.754915 2 N py
135 3.702034 6 N pz 250 -3.713221 11 N s
Vector 82 Occ=0.000000D+00 E= 7.570954D-02
MO Center= 4.3D-01, 1.2D+00, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.026725 7 N s 132 -12.833545 6 N s
250 -10.118216 11 N s 161 -8.173220 7 N py
162 6.209085 7 N pz 44 -4.685576 2 N pz
68 4.486563 3 O s 175 4.284993 8 H s
252 -4.085405 11 N py 176 3.389749 8 H s
Vector 83 Occ=0.000000D+00 E= 8.413546D-02
MO Center= 8.1D-01, 6.9D-01, -1.5D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.593873 6 N s 159 -23.523371 7 N s
196 13.998618 9 C s 105 -12.986826 5 C s
41 -9.729781 2 N s 199 7.119117 9 C pz
14 6.644931 1 O s 162 -6.565881 7 N pz
108 6.338893 5 C pz 135 -5.204127 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.687877D-02
MO Center= 1.1D+00, 2.3D-01, -1.8D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.122748 7 N s 132 -19.878223 6 N s
105 18.442968 5 C s 196 -17.437360 9 C s
108 -8.299708 5 C pz 199 -8.255910 9 C pz
107 6.477609 5 C py 135 6.126992 6 N pz
134 -5.554034 6 N py 197 4.783149 9 C px
Vector 85 Occ=0.000000D+00 E= 9.190592D-02
MO Center= 4.9D-01, -8.9D-02, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 20.870064 5 C s 196 -20.662659 9 C s
43 12.387010 2 N py 132 -12.192914 6 N s
68 -11.732254 3 O s 14 10.931572 1 O s
108 -10.146127 5 C pz 159 7.660782 7 N s
42 -7.255759 2 N px 199 -7.191544 9 C pz
Vector 86 Occ=0.000000D+00 E= 9.532449D-02
MO Center= -3.6D-02, -5.6D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.661855 2 N s 14 -11.469268 1 O s
68 -10.852559 3 O s 105 -10.125554 5 C s
196 7.730737 9 C s 252 -7.164033 11 N py
84 5.090120 4 H s 70 4.777970 3 O py
44 4.545670 2 N pz 266 -4.168853 12 H s
Vector 87 Occ=0.000000D+00 E= 1.142067D-01
MO Center= -1.1D-02, 4.9D-02, -1.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.528563 6 N s 41 9.160031 2 N s
68 -8.958576 3 O s 159 6.962395 7 N s
14 -4.022846 1 O s 135 3.806800 6 N pz
44 3.740914 2 N pz 250 3.326835 11 N s
162 2.918200 7 N pz 266 2.403653 12 H s
Vector 88 Occ=0.000000D+00 E= 1.396026D-01
MO Center= -1.8D-01, 1.5D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 53.386348 7 N s 132 -44.542056 6 N s
135 21.454953 6 N pz 134 -15.051620 6 N py
14 -14.166714 1 O s 162 14.155414 7 N pz
196 -12.828014 9 C s 43 -11.621949 2 N py
105 9.789817 5 C s 160 -9.345980 7 N px
Vector 89 Occ=0.000000D+00 E= 1.604221D-01
MO Center= 2.8D-01, 5.5D-01, -6.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.781310 7 N s 132 15.386683 6 N s
196 8.171891 9 C s 105 -5.943973 5 C s
175 5.254141 8 H s 68 3.970972 3 O s
223 -3.660889 10 O s 84 -3.132132 4 H s
135 -3.053106 6 N pz 108 2.938903 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.689465D-01
MO Center= -6.0D-01, -5.0D-01, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.354776 7 N s 132 -25.700248 6 N s
68 -15.612823 3 O s 135 10.470593 6 N pz
14 9.427898 1 O s 41 8.827852 2 N s
162 7.018580 7 N pz 43 6.657095 2 N py
276 -4.820826 13 H s 134 -4.678463 6 N py
Vector 91 Occ=0.000000D+00 E= 2.058583D-01
MO Center= -4.8D-01, -1.3D+00, 8.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.271231 7 N s 132 -14.634289 6 N s
135 6.817117 6 N pz 43 5.156858 2 N py
68 -5.124851 3 O s 14 4.834065 1 O s
250 -4.432685 11 N s 196 -3.915500 9 C s
162 3.729892 7 N pz 108 -3.444388 5 C pz
Vector 92 Occ=0.000000D+00 E= 2.165355D-01
MO Center= -5.0D-01, -1.0D+00, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.855682 7 N s 132 -19.799588 6 N s
135 10.237956 6 N pz 84 -7.344358 4 H s
162 6.484981 7 N pz 134 -6.415798 6 N py
133 -4.138395 6 N px 276 -4.122293 13 H s
71 3.882861 3 O pz 250 3.682913 11 N s
Vector 93 Occ=0.000000D+00 E= 2.456113D-01
MO Center= -3.0D-01, -8.3D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.085102 2 N s 196 -9.906220 9 C s
108 -8.485944 5 C pz 105 8.236737 5 C s
14 -8.144451 1 O s 43 -7.702510 2 N py
250 -6.445900 11 N s 44 5.109667 2 N pz
84 -4.408726 4 H s 159 4.252660 7 N s
Vector 94 Occ=0.000000D+00 E= 2.573248D-01
MO Center= -5.7D-02, -3.7D-01, 3.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.936212 7 N s 41 -11.169368 2 N s
132 -9.943076 6 N s 105 6.595512 5 C s
68 6.177046 3 O s 135 5.879760 6 N pz
196 -5.896174 9 C s 162 4.590630 7 N pz
134 -4.471822 6 N py 103 -4.166377 5 C py
Vector 95 Occ=0.000000D+00 E= 2.606335D-01
MO Center= -1.5D-01, -2.8D-02, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.950645 3 O s 44 -9.644566 2 N pz
250 -9.543600 11 N s 41 -8.802980 2 N s
43 -7.912582 2 N py 196 7.040004 9 C s
14 -6.903096 1 O s 42 6.216358 2 N px
108 4.359939 5 C pz 175 3.698839 8 H s
Vector 96 Occ=0.000000D+00 E= 2.680079D-01
MO Center= 3.2D-01, 9.2D-01, -1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.958656 6 N s 159 -11.141456 7 N s
135 -5.208994 6 N pz 161 4.797094 7 N py
175 -4.763977 8 H s 162 -4.027194 7 N pz
196 3.871805 9 C s 108 3.215529 5 C pz
41 -2.876335 2 N s 105 -2.836253 5 C s
Vector 97 Occ=0.000000D+00 E= 2.790573D-01
MO Center= 2.6D-01, 1.7D-01, -3.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.834333 6 N s 159 -8.303080 7 N s
105 -7.670900 5 C s 196 6.663564 9 C s
108 6.220874 5 C pz 43 -3.874660 2 N py
276 -3.626055 13 H s 250 3.453247 11 N s
106 -3.372776 5 C px 135 -3.184777 6 N pz
Vector 98 Occ=0.000000D+00 E= 2.850457D-01
MO Center= 5.2D-01, 2.8D-01, -9.2D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.363222 7 N s 250 -10.761814 11 N s
132 -9.207532 6 N s 105 7.425579 5 C s
175 -6.999021 8 H s 266 6.892629 12 H s
161 6.505743 7 N py 135 4.427733 6 N pz
108 -3.415477 5 C pz 246 -3.356090 11 N s
Vector 99 Occ=0.000000D+00 E= 2.933767D-01
MO Center= 3.9D-01, -1.2D-01, -7.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.995189 7 N s 132 8.206913 6 N s
196 5.499145 9 C s 68 5.435174 3 O s
44 -4.838628 2 N pz 105 -3.863554 5 C s
108 3.849289 5 C pz 43 -3.483105 2 N py
14 -2.896734 1 O s 42 2.891430 2 N px
Vector 100 Occ=0.000000D+00 E= 3.256222D-01
MO Center= 1.2D-01, -7.7D-03, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.727577 2 N s 159 -9.528038 7 N s
108 -9.218223 5 C pz 196 -8.847052 9 C s
68 -8.164969 3 O s 105 4.859120 5 C s
132 4.651197 6 N s 107 4.303031 5 C py
266 -4.082195 12 H s 252 -3.998105 11 N py
Vector 101 Occ=0.000000D+00 E= 3.355684D-01
MO Center= 2.9D-01, 6.0D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.641895 5 C s 132 -3.185864 6 N s
251 2.455600 11 N px 41 -2.442214 2 N s
68 2.298329 3 O s 160 -2.099947 7 N px
42 2.068246 2 N px 159 2.042540 7 N s
253 -1.689420 11 N pz 266 -1.638078 12 H s
Vector 102 Occ=0.000000D+00 E= 3.377723D-01
MO Center= -2.9D-01, -1.9D-01, 3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.644797 7 N s 132 -6.296199 6 N s
101 5.536657 5 C s 105 -4.055424 5 C s
135 4.017976 6 N pz 162 3.914285 7 N pz
103 -3.883386 5 C py 134 -3.344459 6 N py
196 3.270316 9 C s 249 -3.092005 11 N pz
Vector 103 Occ=0.000000D+00 E= 3.429253D-01
MO Center= -2.5D-01, 5.8D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.121301 2 N s 42 -3.335208 2 N px
68 -3.260889 3 O s 43 3.165048 2 N py
105 -2.758455 5 C s 104 -2.624231 5 C pz
106 2.573629 5 C px 102 2.475778 5 C px
108 -1.821217 5 C pz 14 1.803651 1 O s
Vector 104 Occ=0.000000D+00 E= 3.651696D-01
MO Center= 9.1D-02, 1.6D-01, -2.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.576827 2 N s 159 10.276614 7 N s
108 -7.630734 5 C pz 250 -7.184619 11 N s
101 -6.553422 5 C s 196 -6.343735 9 C s
194 -4.526978 9 C py 192 4.269043 9 C s
132 -3.886417 6 N s 68 -3.605161 3 O s
Vector 105 Occ=0.000000D+00 E= 3.835617D-01
MO Center= -1.4D-01, 3.5D-01, -2.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.815718 11 N s 159 -7.494557 7 N s
132 6.619659 6 N s 105 -4.833950 5 C s
162 -3.685728 7 N pz 106 -3.481245 5 C px
108 3.458457 5 C pz 246 3.151793 11 N s
101 -3.130215 5 C s 135 -2.974690 6 N pz
Vector 106 Occ=0.000000D+00 E= 3.932042D-01
MO Center= -2.0D-01, -3.2D-01, 6.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.245298 2 N py 101 -6.581333 5 C s
105 -6.310845 5 C s 196 6.092337 9 C s
14 6.043296 1 O s 159 -5.852148 7 N s
41 -4.635204 2 N s 132 3.785495 6 N s
107 -3.423806 5 C py 253 2.872803 11 N pz
Vector 107 Occ=0.000000D+00 E= 3.950376D-01
MO Center= -4.7D-01, 9.5D-03, 5.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.515512 7 N s 41 -8.283626 2 N s
132 -7.111866 6 N s 250 6.367282 11 N s
135 6.017297 6 N pz 134 -5.182961 6 N py
68 5.154238 3 O s 43 -5.098954 2 N py
104 5.027503 5 C pz 252 4.000684 11 N py
Vector 108 Occ=0.000000D+00 E= 4.210746D-01
MO Center= 3.8D-01, -3.1D-02, -4.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.615364 5 C s 196 -3.346449 9 C s
68 -3.010980 3 O s 41 2.485072 2 N s
108 -2.196454 5 C pz 253 -1.863800 11 N pz
44 1.852547 2 N pz 101 1.671026 5 C s
197 1.451478 9 C px 132 -1.303548 6 N s
Vector 109 Occ=0.000000D+00 E= 4.279263D-01
MO Center= -2.5D-01, 4.4D-01, 4.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.314829 2 N s 105 -7.935887 5 C s
161 -7.563057 7 N py 132 -6.784309 6 N s
252 -6.353164 11 N py 175 5.678407 8 H s
250 -5.345146 11 N s 196 5.011685 9 C s
104 -4.767584 5 C pz 155 4.783255 7 N s
Vector 110 Occ=0.000000D+00 E= 4.305769D-01
MO Center= -2.1D-01, 2.8D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.739376 6 N s 159 -17.743972 7 N s
105 -15.653248 5 C s 196 11.073978 9 C s
101 -9.876914 5 C s 108 7.359988 5 C pz
135 -6.956359 6 N pz 41 5.546692 2 N s
250 4.806794 11 N s 223 -3.562526 10 O s
Vector 111 Occ=0.000000D+00 E= 4.470172D-01
MO Center= -6.4D-02, 1.4D-01, 2.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.495827 5 C s 196 -10.509205 9 C s
108 -6.306558 5 C pz 223 5.761985 10 O s
44 5.212230 2 N pz 250 -5.233881 11 N s
159 5.024851 7 N s 42 -4.910710 2 N px
101 4.712273 5 C s 106 4.685738 5 C px
Vector 112 Occ=0.000000D+00 E= 4.525070D-01
MO Center= -1.5D-01, 4.9D-01, 9.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.351188 6 N s 159 -6.455043 7 N s
103 -5.498472 5 C py 223 5.342898 10 O s
192 -5.205358 9 C s 196 -4.465625 9 C s
14 -4.439627 1 O s 104 4.050258 5 C pz
44 4.004822 2 N pz 68 -3.871866 3 O s
Vector 113 Occ=0.000000D+00 E= 4.715498D-01
MO Center= -3.2D-02, -5.5D-01, 5.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.931624 2 N s 192 6.726615 9 C s
101 6.116289 5 C s 108 -5.993118 5 C pz
132 -5.955376 6 N s 250 -5.596543 11 N s
159 5.157067 7 N s 105 5.060767 5 C s
14 -4.988923 1 O s 196 -4.150462 9 C s
Vector 114 Occ=0.000000D+00 E= 4.759062D-01
MO Center= 3.4D-01, 9.6D-02, -6.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.452149 6 N s 159 -15.042551 7 N s
196 11.642562 9 C s 192 8.945739 9 C s
223 -7.317392 10 O s 135 -6.997980 6 N pz
41 -6.929393 2 N s 101 6.783451 5 C s
108 5.783768 5 C pz 252 -4.743652 11 N py
Vector 115 Occ=0.000000D+00 E= 5.118067D-01
MO Center= -2.9D-01, -1.9D-01, 3.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.105746 2 N s 132 -4.770823 6 N s
14 -4.647039 1 O s 192 4.197484 9 C s
108 -3.997814 5 C pz 196 -3.700263 9 C s
101 3.411724 5 C s 105 3.358662 5 C s
250 -3.132879 11 N s 159 2.879153 7 N s
Vector 116 Occ=0.000000D+00 E= 5.245783D-01
MO Center= 6.6D-03, 7.1D-01, -4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.626445 6 N s 159 -10.282082 7 N s
223 -7.249962 10 O s 195 -5.113056 9 C pz
250 4.760569 11 N s 135 -4.549985 6 N pz
162 -4.208887 7 N pz 105 -4.024909 5 C s
134 3.423679 6 N py 108 3.295706 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.306034D-01
MO Center= 9.9D-02, 3.0D-01, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.930236 6 N s 159 -13.421924 7 N s
196 5.624605 9 C s 105 -5.227312 5 C s
192 4.434195 9 C s 223 -3.512445 10 O s
194 3.453703 9 C py 162 -3.153859 7 N pz
161 2.602402 7 N py 130 -1.919806 6 N py
Vector 118 Occ=0.000000D+00 E= 5.448424D-01
MO Center= 3.4D-01, 2.5D-01, -6.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.308283 7 N s 41 -8.378746 2 N s
192 -7.735237 9 C s 250 7.237995 11 N s
132 -6.305770 6 N s 196 -6.057415 9 C s
161 -4.640469 7 N py 157 -4.358734 7 N py
195 -3.857936 9 C pz 14 3.715500 1 O s
Vector 119 Occ=0.000000D+00 E= 5.525139D-01
MO Center= 4.0D-01, 3.2D-01, -7.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.643577 6 N s 159 -5.313386 7 N s
135 -1.721159 6 N pz 162 -1.688921 7 N pz
102 1.347046 5 C px 134 1.248089 6 N py
196 1.145935 9 C s 247 -1.147867 11 N px
133 1.016797 6 N px 223 -1.017710 10 O s
Vector 120 Occ=0.000000D+00 E= 5.787290D-01
MO Center= 1.5D-01, -3.6D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.042239 7 N s 132 13.289550 6 N s
101 -5.667910 5 C s 155 5.315334 7 N s
37 4.094051 2 N s 162 -4.026256 7 N pz
135 -3.841290 6 N pz 246 3.853986 11 N s
41 2.985814 2 N s 250 -2.796242 11 N s
Vector 121 Occ=0.000000D+00 E= 5.827400D-01
MO Center= 3.3D-02, -1.2D+00, 7.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.219616 11 N s 105 3.068140 5 C s
192 3.051340 9 C s 159 -2.984840 7 N s
10 -2.449824 1 O s 275 2.183898 13 H s
11 2.046662 1 O px 43 1.995971 2 N py
155 1.863789 7 N s 161 1.821755 7 N py
Vector 122 Occ=0.000000D+00 E= 6.227982D-01
MO Center= 1.1D-01, -2.2D-01, -1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.136978 5 C s 132 -8.926221 6 N s
196 -8.178661 9 C s 246 5.506589 11 N s
104 4.367286 5 C pz 192 -4.086700 9 C s
101 3.875389 5 C s 159 3.748460 7 N s
44 3.722978 2 N pz 250 3.364662 11 N s
Vector 123 Occ=0.000000D+00 E= 6.431633D-01
MO Center= -3.7D-01, 3.7D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.721463 6 N s 159 -11.511494 7 N s
68 -7.371990 3 O s 43 5.967226 2 N py
103 -5.875898 5 C py 135 -4.961271 6 N pz
14 4.749731 1 O s 250 -4.658605 11 N s
107 -4.574685 5 C py 161 -4.478580 7 N py
Vector 124 Occ=0.000000D+00 E= 6.571908D-01
MO Center= 1.9D-01, 4.4D-01, -4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.234870 2 N s 250 -5.286944 11 N s
159 4.743234 7 N s 252 -4.688032 11 N py
266 -4.264622 12 H s 132 -4.218760 6 N s
248 -4.048966 11 N py 103 3.936492 5 C py
155 -3.607753 7 N s 161 -3.577566 7 N py
Vector 125 Occ=0.000000D+00 E= 6.766719D-01
MO Center= 4.1D-01, 1.9D-01, -7.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.102853 6 N s 159 -5.905671 7 N s
41 -5.187024 2 N s 196 4.355794 9 C s
192 3.372131 9 C s 108 2.882188 5 C pz
68 2.823711 3 O s 105 -2.761879 5 C s
101 -2.160277 5 C s 43 -2.067232 2 N py
Vector 126 Occ=0.000000D+00 E= 6.919465D-01
MO Center= -2.0D-01, -9.1D-02, 4.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.836519 6 N s 159 -9.554313 7 N s
196 7.752699 9 C s 105 -5.153539 5 C s
192 5.005269 9 C s 101 -3.849646 5 C s
250 -3.458031 11 N s 41 -3.401565 2 N s
155 -3.365413 7 N s 128 3.208814 6 N s
Vector 127 Occ=0.000000D+00 E= 7.048338D-01
MO Center= -5.7D-01, -1.7D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.219657 7 N s 132 -9.351078 6 N s
41 -5.791563 2 N s 14 -4.862100 1 O s
101 4.852782 5 C s 246 -4.855025 11 N s
196 4.709646 9 C s 135 4.238464 6 N pz
192 4.178271 9 C s 68 3.957754 3 O s
Vector 128 Occ=0.000000D+00 E= 7.063292D-01
MO Center= 1.3D-01, -1.2D-01, -1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.475484 11 N s 101 -6.705777 5 C s
196 -4.738817 9 C s 161 -4.251378 7 N py
68 3.875529 3 O s 175 3.570885 8 H s
155 -3.023394 7 N s 40 -2.660965 2 N pz
105 2.673322 5 C s 104 2.562621 5 C pz
Vector 129 Occ=0.000000D+00 E= 7.236821D-01
MO Center= -6.2D-01, -2.8D-01, 1.6D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.126641 7 N s 132 -6.186926 6 N s
14 -6.092103 1 O s 192 3.936009 9 C s
39 -3.542997 2 N py 43 -3.431301 2 N py
195 3.023981 9 C pz 155 -2.828121 7 N s
223 2.504903 10 O s 252 -2.493183 11 N py
Vector 130 Occ=0.000000D+00 E= 7.503834D-01
MO Center= 1.3D-01, -4.1D-02, -6.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.694164 7 N s 132 -11.515789 6 N s
161 -5.949397 7 N py 101 5.561638 5 C s
250 -4.490592 11 N s 162 4.249979 7 N pz
155 -3.970272 7 N s 135 3.388037 6 N pz
252 -3.202691 11 N py 107 -3.177416 5 C py
Vector 131 Occ=0.000000D+00 E= 7.585428D-01
MO Center= 5.8D-02, 3.0D-01, 8.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.305528 6 N s 159 -8.158665 7 N s
68 3.458854 3 O s 14 -2.736142 1 O s
135 -2.712235 6 N pz 64 2.138813 3 O s
39 -2.030076 2 N py 250 -1.913912 11 N s
192 1.886517 9 C s 162 -1.804178 7 N pz
Vector 132 Occ=0.000000D+00 E= 7.697853D-01
MO Center= -2.5D-01, 2.3D-01, 3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.854538 7 N s 132 -10.922533 6 N s
135 4.607688 6 N pz 162 3.286733 7 N pz
134 -3.019624 6 N py 101 2.919286 5 C s
68 -2.845046 3 O s 64 -2.734102 3 O s
37 2.326542 2 N s 160 -2.087637 7 N px
Vector 133 Occ=0.000000D+00 E= 7.994362D-01
MO Center= -1.5D-01, -3.9D-01, 6.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.553450 7 N s 41 -4.457816 2 N s
135 4.403884 6 N pz 132 -4.092812 6 N s
192 3.588872 9 C s 39 3.511784 2 N py
134 -3.446390 6 N py 223 -3.006786 10 O s
103 -2.787944 5 C py 70 -2.577643 3 O py
Vector 134 Occ=0.000000D+00 E= 8.023409D-01
MO Center= 9.6D-01, 2.8D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.967734 6 N s 14 -2.613172 1 O s
159 -1.883854 7 N s 43 -1.712047 2 N py
105 -1.670518 5 C s 196 1.637386 9 C s
192 1.514924 9 C s 198 -1.469126 9 C py
161 1.327354 7 N py 220 -1.322830 10 O px
Vector 135 Occ=0.000000D+00 E= 8.184393D-01
MO Center= 1.0D+00, 2.1D-01, -1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.974601 7 N s 192 9.828402 9 C s
132 9.539210 6 N s 41 5.887700 2 N s
223 -5.240979 10 O s 219 -4.372931 10 O s
105 4.283706 5 C s 135 -4.128046 6 N pz
68 -3.438427 3 O s 246 -3.415315 11 N s
Vector 136 Occ=0.000000D+00 E= 8.316166D-01
MO Center= 4.7D-01, 1.7D-01, -9.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.274612 6 N s 159 -12.147333 7 N s
105 -7.088350 5 C s 196 7.005213 9 C s
101 4.579214 5 C s 14 -4.264381 1 O s
192 -4.057548 9 C s 43 -3.882675 2 N py
199 3.572749 9 C pz 135 -3.329152 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.439463D-01
MO Center= 2.6D-01, -1.6D-01, 4.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.499346 6 N s 159 -6.487168 7 N s
101 4.545111 5 C s 41 -4.157675 2 N s
37 -4.118654 2 N s 196 3.929330 9 C s
250 -3.248358 11 N s 107 -2.639460 5 C py
105 -2.617537 5 C s 68 2.515192 3 O s
Vector 138 Occ=0.000000D+00 E= 8.559660D-01
MO Center= 5.0D-02, 3.0D-01, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.992745 2 N s 159 3.905711 7 N s
101 -3.523893 5 C s 132 -3.299105 6 N s
105 -3.127095 5 C s 250 3.037328 11 N s
196 2.624643 9 C s 246 2.251700 11 N s
68 -1.640805 3 O s 108 1.609312 5 C pz
Vector 139 Occ=0.000000D+00 E= 8.605491D-01
MO Center= 5.3D-01, 8.3D-02, -7.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.005977 7 N s 132 -11.709173 6 N s
101 -7.816463 5 C s 135 4.677935 6 N pz
246 4.697351 11 N s 44 -3.686979 2 N pz
68 3.429737 3 O s 162 3.383695 7 N pz
14 3.262603 1 O s 37 3.015567 2 N s
Vector 140 Occ=0.000000D+00 E= 8.921966D-01
MO Center= -1.9D-01, -9.5D-02, 5.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.198699 3 O s 37 -5.525704 2 N s
105 5.434509 5 C s 41 -4.599838 2 N s
196 -4.055750 9 C s 155 -3.837128 7 N s
246 -3.725355 11 N s 192 3.538179 9 C s
195 3.080069 9 C pz 101 2.859781 5 C s
Vector 141 Occ=0.000000D+00 E= 9.110882D-01
MO Center= 9.9D-03, 7.8D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.588576 6 N s 159 -10.290133 7 N s
128 -7.515151 6 N s 196 6.666756 9 C s
155 6.559893 7 N s 103 6.368255 5 C py
105 -6.082472 5 C s 41 -5.513683 2 N s
192 -4.972981 9 C s 108 4.677740 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.466447D-01
MO Center= 3.1D-02, -4.9D-01, 2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.709810 5 C pz 246 5.045144 11 N s
101 -4.593820 5 C s 249 4.136013 11 N pz
43 -3.940273 2 N py 102 -3.826276 5 C px
37 -3.722143 2 N s 250 3.676184 11 N s
159 3.515220 7 N s 14 -3.067175 1 O s
Vector 143 Occ=0.000000D+00 E= 9.785676D-01
MO Center= -4.2D-03, -2.5D-01, 5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.686759 5 C s 192 -6.495748 9 C s
41 -4.782889 2 N s 37 -4.215558 2 N s
105 2.869136 5 C s 159 2.718012 7 N s
249 -2.707081 11 N pz 128 2.669772 6 N s
103 -2.544281 5 C py 158 -2.343462 7 N pz
Vector 144 Occ=0.000000D+00 E= 9.959637D-01
MO Center= 4.0D-01, -4.8D-01, -5.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.033842 5 C s 192 -7.968759 9 C s
249 -7.083558 11 N pz 194 5.685001 9 C py
159 4.829533 7 N s 132 -4.766582 6 N s
247 3.266609 11 N px 195 -3.141081 9 C pz
41 -3.113336 2 N s 253 -3.023495 11 N pz
Vector 145 Occ=0.000000D+00 E= 1.019387D+00
MO Center= 1.3D-01, 4.6D-01, -2.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 4.577087 7 N py 128 -4.065261 6 N s
175 -3.240249 8 H s 246 3.151657 11 N s
252 3.127775 11 N py 132 2.984184 6 N s
155 2.984284 7 N s 194 2.773815 9 C py
158 2.686673 7 N pz 250 2.661136 11 N s
Vector 146 Occ=0.000000D+00 E= 1.028462D+00
MO Center= -1.2D-01, -5.7D-01, 1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.516596 2 N s 104 -4.514979 5 C pz
37 4.192137 2 N s 192 3.911541 9 C s
246 -3.381568 11 N s 276 -3.007389 13 H s
158 2.980063 7 N pz 250 -2.781140 11 N s
128 -2.553956 6 N s 10 2.208147 1 O s
Vector 147 Occ=0.000000D+00 E= 1.042095D+00
MO Center= -4.8D-02, 1.1D-01, 3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.943754 7 N s 128 3.528445 6 N s
132 -3.303712 6 N s 196 -2.591754 9 C s
155 -2.436360 7 N s 103 -2.386999 5 C py
84 -2.102657 4 H s 104 2.022175 5 C pz
108 -1.982969 5 C pz 44 1.962505 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.056939D+00
MO Center= 1.4D-01, 4.5D-01, -4.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.829595 7 N s 128 7.346415 6 N s
132 -6.545180 6 N s 158 -5.877374 7 N pz
192 -4.915103 9 C s 246 -4.776096 11 N s
266 4.149223 12 H s 194 -3.666539 9 C py
250 -3.566963 11 N s 156 3.439432 7 N px
Vector 149 Occ=0.000000D+00 E= 1.077843D+00
MO Center= -3.3D-01, -4.2D-01, 1.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.338109 5 C s 159 8.243681 7 N s
132 -6.278519 6 N s 37 -5.985768 2 N s
68 4.821692 3 O s 84 -4.685096 4 H s
192 -4.616970 9 C s 135 3.400615 6 N pz
162 3.394813 7 N pz 41 -3.306668 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083252D+00
MO Center= 1.2D-01, 3.5D-01, -3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.305700 7 N s 101 7.845748 5 C s
105 6.482976 5 C s 246 -5.217041 11 N s
250 -5.203628 11 N s 196 -5.062331 9 C s
132 -4.930312 6 N s 37 -4.323676 2 N s
108 -4.218690 5 C pz 155 3.569242 7 N s
Vector 151 Occ=0.000000D+00 E= 1.146689D+00
MO Center= -6.9D-02, -1.4D-03, -4.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.655818 6 N s 14 3.965166 1 O s
159 -3.920470 7 N s 155 2.617125 7 N s
135 -1.982432 6 N pz 276 -1.986523 13 H s
248 -1.909849 11 N py 175 -1.875498 8 H s
41 -1.858452 2 N s 162 -1.867546 7 N pz
Vector 152 Occ=0.000000D+00 E= 1.167198D+00
MO Center= 2.6D-01, 6.0D-01, -7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.640710 6 N s 14 4.557018 1 O s
68 -3.943005 3 O s 175 -3.527234 8 H s
43 3.474292 2 N py 159 -3.446055 7 N s
219 -2.891990 10 O s 155 2.714330 7 N s
161 2.392247 7 N py 104 -2.270984 5 C pz
Vector 153 Occ=0.000000D+00 E= 1.191056D+00
MO Center= 2.3D-02, 8.5D-03, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.400795 5 C s 194 -4.139089 9 C py
68 4.016346 3 O s 248 -3.552364 11 N py
249 3.356550 11 N pz 103 3.029061 5 C py
39 -2.747720 2 N py 250 -2.728682 11 N s
192 2.537545 9 C s 37 2.506392 2 N s
Vector 154 Occ=0.000000D+00 E= 1.238655D+00
MO Center= -1.8D-02, -4.0D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.498268 2 N s 14 -7.655459 1 O s
68 -7.397085 3 O s 108 -5.417393 5 C pz
196 -5.173538 9 C s 132 -4.172809 6 N s
159 4.005911 7 N s 248 -3.660723 11 N py
246 -3.522976 11 N s 44 3.421048 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.241914D+00
MO Center= 2.8D-01, 2.3D-02, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.321997 2 N s 159 6.668378 7 N s
132 -5.871481 6 N s 14 -4.394811 1 O s
68 -3.706602 3 O s 196 -2.779673 9 C s
108 -2.737728 5 C pz 266 -2.501320 12 H s
252 -2.471153 11 N py 246 -2.361649 11 N s
Vector 156 Occ=0.000000D+00 E= 1.278297D+00
MO Center= 7.4D-02, -6.0D-02, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.247882 9 C s 14 -3.522910 1 O s
248 -3.536551 11 N py 157 3.365763 7 N py
219 -2.654406 10 O s 155 -2.607191 7 N s
175 -2.556005 8 H s 161 2.533918 7 N py
43 -2.472620 2 N py 246 -2.431652 11 N s
Vector 157 Occ=0.000000D+00 E= 1.292725D+00
MO Center= -3.5D-01, -1.3D-01, 7.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.881724 3 O s 14 -8.658768 1 O s
43 -5.920080 2 N py 155 -3.655673 7 N s
64 -3.446430 3 O s 42 3.383171 2 N px
44 -3.283556 2 N pz 157 3.262313 7 N py
10 2.552411 1 O s 195 2.387048 9 C pz
Vector 158 Occ=0.000000D+00 E= 1.308941D+00
MO Center= 2.1D-01, -1.8D-02, -2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.418108 2 N s 104 -5.327954 5 C pz
192 4.646774 9 C s 105 -3.468805 5 C s
68 -3.341188 3 O s 40 -3.063039 2 N pz
103 3.050815 5 C py 219 -2.709225 10 O s
37 2.648790 2 N s 102 2.404648 5 C px
Vector 159 Occ=0.000000D+00 E= 1.317481D+00
MO Center= -4.7D-01, -2.7D-01, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.532953 2 N s 159 6.292351 7 N s
132 -5.884895 6 N s 68 -5.417384 3 O s
64 4.710485 3 O s 135 3.748425 6 N pz
108 -3.722377 5 C pz 196 -3.621924 9 C s
157 3.354924 7 N py 103 3.004393 5 C py
Vector 160 Occ=0.000000D+00 E= 1.334963D+00
MO Center= -2.5D-01, 9.1D-04, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.928560 7 N s 132 8.374771 6 N s
14 -7.454271 1 O s 196 6.879630 9 C s
105 -6.346829 5 C s 68 5.390763 3 O s
64 -3.617666 3 O s 246 -3.545742 11 N s
103 -3.468261 5 C py 108 3.450122 5 C pz
Vector 161 Occ=0.000000D+00 E= 1.341942D+00
MO Center= 2.2D-02, -7.0D-02, 3.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.442416 9 C s 132 4.590901 6 N s
68 3.925734 3 O s 37 3.681907 2 N s
219 -3.582906 10 O s 159 -3.257393 7 N s
14 -3.100947 1 O s 64 -2.648638 3 O s
43 -2.074924 2 N py 101 -1.848843 5 C s
Vector 162 Occ=0.000000D+00 E= 1.349912D+00
MO Center= -1.4D-01, -1.8D-01, 4.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.703099 9 C s 37 4.259082 2 N s
219 -3.870186 10 O s 104 -3.168029 5 C pz
195 -2.241627 9 C pz 39 1.980539 2 N py
101 -1.784915 5 C s 128 -1.697991 6 N s
132 1.557432 6 N s 252 -1.505930 11 N py
Vector 163 Occ=0.000000D+00 E= 1.378130D+00
MO Center= -1.8D-01, -7.1D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.183424 5 C s 105 5.725487 5 C s
68 -5.399280 3 O s 37 -5.075674 2 N s
246 -4.815294 11 N s 195 4.119166 9 C pz
103 -4.049336 5 C py 40 3.891915 2 N pz
44 3.792651 2 N pz 219 3.654606 10 O s
Vector 164 Occ=0.000000D+00 E= 1.404728D+00
MO Center= 2.5D-02, 1.8D-01, 6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.701749 9 C s 101 7.591509 5 C s
128 -7.522263 6 N s 219 -5.782637 10 O s
158 4.246697 7 N pz 41 3.749852 2 N s
195 -3.587793 9 C pz 157 -3.523252 7 N py
68 -3.454349 3 O s 14 -2.949766 1 O s
Vector 165 Occ=0.000000D+00 E= 1.406164D+00
MO Center= 4.4D-01, -2.7D-02, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.892603 5 C s 159 5.047346 7 N s
250 -4.914695 11 N s 246 -4.694487 11 N s
132 -4.654526 6 N s 105 4.375625 5 C s
14 3.966528 1 O s 249 -3.927493 11 N pz
248 -3.896625 11 N py 247 3.576180 11 N px
Vector 166 Occ=0.000000D+00 E= 1.438355D+00
MO Center= -2.7D-01, -1.4D-01, 6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.616887 2 N s 101 -12.111336 5 C s
104 -7.425530 5 C pz 132 6.553460 6 N s
159 -6.459970 7 N s 39 4.639964 2 N py
102 4.459933 5 C px 14 4.277345 1 O s
40 -3.751651 2 N pz 105 -3.746889 5 C s
Vector 167 Occ=0.000000D+00 E= 1.509415D+00
MO Center= 5.3D-01, 4.2D-01, -1.0D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.677919 2 N s 68 -2.942905 3 O s
196 -2.644620 9 C s 195 2.436246 9 C pz
105 2.334594 5 C s 128 -2.232229 6 N s
132 -2.112048 6 N s 108 -2.025185 5 C pz
155 1.865857 7 N s 219 1.864536 10 O s
Vector 168 Occ=0.000000D+00 E= 1.526369D+00
MO Center= 1.3D-01, 2.8D-01, -2.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.379103 6 N s 155 -6.911943 7 N s
41 -6.566989 2 N s 37 -5.745700 2 N s
246 -4.807721 11 N s 159 4.705544 7 N s
265 4.659287 12 H s 103 -4.390677 5 C py
248 4.009955 11 N py 131 -3.710364 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.593226D+00
MO Center= -1.3D-01, 5.1D-01, 8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.929639 5 C s 128 -9.033567 6 N s
246 -5.327853 11 N s 41 -3.803818 2 N s
103 3.787949 5 C py 192 3.806200 9 C s
130 2.875428 6 N py 219 -2.797928 10 O s
104 -2.704697 5 C pz 132 -2.639731 6 N s
Vector 170 Occ=0.000000D+00 E= 1.616676D+00
MO Center= 4.0D-01, 2.8D-01, -7.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.693259 11 N s 192 -10.069983 9 C s
132 -9.697647 6 N s 159 8.568704 7 N s
101 -7.306858 5 C s 103 4.934278 5 C py
155 4.691676 7 N s 195 -4.383453 9 C pz
37 4.317468 2 N s 193 2.801425 9 C px
Vector 171 Occ=0.000000D+00 E= 1.641152D+00
MO Center= -5.6D-02, 3.8D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.414214 7 N s 155 15.102334 7 N s
132 12.299402 6 N s 128 -10.684581 6 N s
192 -6.035482 9 C s 195 -5.770598 9 C pz
131 5.330563 6 N pz 135 -5.047893 6 N pz
158 4.951928 7 N pz 250 4.539363 11 N s
Vector 172 Occ=0.000000D+00 E= 1.657294D+00
MO Center= 2.5D-01, 2.5D-02, -3.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.545413 11 N s 132 -7.364069 6 N s
159 7.370221 7 N s 192 -6.029554 9 C s
155 -3.869260 7 N s 105 -3.069315 5 C s
162 2.890688 7 N pz 161 -2.817337 7 N py
250 2.829097 11 N s 104 2.780752 5 C pz
Vector 173 Occ=0.000000D+00 E= 1.661958D+00
MO Center= -3.2D-01, -5.2D-01, 8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.467549 6 N s 155 -7.989622 7 N s
101 -5.061634 5 C s 159 3.290758 7 N s
103 -3.150624 5 C py 195 2.822625 9 C pz
131 -2.460761 6 N pz 250 -1.896983 11 N s
193 -1.710017 9 C px 265 -1.669140 12 H s
Vector 174 Occ=0.000000D+00 E= 1.735585D+00
MO Center= 1.4D-01, 8.4D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.661650 11 N s 192 -4.884408 9 C s
174 4.243358 8 H s 195 -4.138808 9 C pz
161 -3.776408 7 N py 157 -3.477128 7 N py
196 -3.428452 9 C s 101 -3.410562 5 C s
155 -3.403170 7 N s 175 2.956538 8 H s
Vector 175 Occ=0.000000D+00 E= 1.775952D+00
MO Center= 7.0D-01, 2.9D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.641724 6 N s 159 -1.460812 7 N s
155 -1.239917 7 N s 43 -1.179907 2 N py
10 1.140031 1 O s 207 1.145050 9 C d 0
37 -1.080917 2 N s 220 1.073036 10 O px
128 1.002003 6 N s 14 -0.840773 1 O s
Vector 176 Occ=0.000000D+00 E= 1.799454D+00
MO Center= -1.0D-01, -6.6D-01, 5.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.468035 2 N s 10 3.097195 1 O s
275 -2.448104 13 H s 11 -1.981029 1 O px
250 -1.496064 11 N s 101 -1.436116 5 C s
108 -1.334840 5 C pz 247 1.234030 11 N px
102 1.181225 5 C px 104 -1.132842 5 C pz
Vector 177 Occ=0.000000D+00 E= 1.846571D+00
MO Center= 9.9D-02, 2.7D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.110111 2 N s 103 4.608610 5 C py
174 -4.117161 8 H s 104 -3.694617 5 C pz
155 3.616606 7 N s 37 3.364814 2 N s
40 -3.009924 2 N pz 108 -2.842106 5 C pz
107 2.470415 5 C py 157 2.308388 7 N py
Vector 178 Occ=0.000000D+00 E= 1.861956D+00
MO Center= -4.4D-02, -3.7D-01, 4.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.304577 5 C s 128 -4.546898 6 N s
250 -4.344341 11 N s 105 3.498872 5 C s
41 -3.391219 2 N s 265 -3.271921 12 H s
10 -3.214364 1 O s 275 2.971687 13 H s
83 -2.755454 4 H s 248 -2.409401 11 N py
Vector 179 Occ=0.000000D+00 E= 1.922830D+00
MO Center= -6.2D-02, -9.0D-01, 5.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.043406 13 H s 10 -3.949460 1 O s
265 3.790294 12 H s 246 -3.403726 11 N s
250 2.732912 11 N s 41 -2.693465 2 N s
11 2.293536 1 O px 128 2.255627 6 N s
108 2.224223 5 C pz 101 -2.136391 5 C s
Vector 180 Occ=0.000000D+00 E= 1.959946D+00
MO Center= -5.1D-01, -9.1D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.081096 3 O s 83 -5.504535 4 H s
39 -5.067618 2 N py 104 3.784823 5 C pz
10 -3.426208 1 O s 66 -3.154305 3 O py
250 3.103108 11 N s 12 -3.022475 1 O py
102 -2.620644 5 C px 132 -2.581590 6 N s
Vector 181 Occ=0.000000D+00 E= 1.995567D+00
MO Center= -4.4D-01, -8.1D-01, 1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.321392 1 O s 37 -4.798319 2 N s
132 -4.588061 6 N s 83 -4.434421 4 H s
159 3.994435 7 N s 39 3.815206 2 N py
64 3.671504 3 O s 196 -2.584838 9 C s
66 -2.186954 3 O py 68 -2.190070 3 O s
Vector 182 Occ=0.000000D+00 E= 2.049596D+00
MO Center= -6.5D-01, -6.2D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.328653 3 O s 37 -5.677917 2 N s
132 -5.056397 6 N s 159 5.078175 7 N s
41 3.557177 2 N s 128 -2.835787 6 N s
40 -2.717511 2 N pz 101 2.718254 5 C s
67 -2.619689 3 O pz 275 2.345401 13 H s
Vector 183 Occ=0.000000D+00 E= 2.128728D+00
MO Center= -1.6D-01, -6.8D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.188363 2 N s 41 -4.162720 2 N s
64 -3.941817 3 O s 10 -3.438884 1 O s
132 -3.093152 6 N s 101 -2.987797 5 C s
159 2.927032 7 N s 196 2.659198 9 C s
66 2.222512 3 O py 108 2.110069 5 C pz
Vector 184 Occ=0.000000D+00 E= 2.174037D+00
MO Center= 3.6D-01, 2.5D-01, -6.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.502230 2 N s 37 -3.948146 2 N s
64 2.632022 3 O s 68 -2.024717 3 O s
196 -1.909752 9 C s 206 -1.862611 9 C d -1
108 -1.685386 5 C pz 159 -1.631006 7 N s
66 -1.541752 3 O py 14 -1.522472 1 O s
Vector 185 Occ=0.000000D+00 E= 2.216368D+00
MO Center= -1.4D-01, -2.7D-01, 4.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.822476 9 C s 155 3.507789 7 N s
132 3.102978 6 N s 68 2.848532 3 O s
219 -2.846033 10 O s 41 -2.811115 2 N s
105 -2.549750 5 C s 195 -2.471723 9 C pz
223 -2.283817 10 O s 37 2.237376 2 N s
Vector 186 Occ=0.000000D+00 E= 2.280301D+00
MO Center= 1.3D+00, 6.7D-01, -2.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.782281 10 O s 192 9.592068 9 C s
195 -4.991940 9 C pz 222 -4.783062 10 O pz
223 -4.653272 10 O s 159 -4.104357 7 N s
132 3.561204 6 N s 104 -3.271534 5 C pz
128 -2.960706 6 N s 193 2.582951 9 C px
Vector 187 Occ=0.000000D+00 E= 2.376139D+00
MO Center= 2.1D-01, 1.4D-01, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.643507 7 N s 132 -1.381556 6 N s
98 -1.226067 5 C px 42 -1.076472 2 N px
68 -1.031640 3 O s 106 0.949683 5 C px
189 -0.953803 9 C px 196 -0.937152 9 C s
37 -0.886216 2 N s 94 0.839173 5 C px
Vector 188 Occ=0.000000D+00 E= 2.408346D+00
MO Center= -5.8D-01, -7.1D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.769883 2 N s 68 -4.037698 3 O s
108 -3.148615 5 C pz 196 -2.453016 9 C s
43 2.259781 2 N py 44 1.727939 2 N pz
106 1.619518 5 C px 64 1.520437 3 O s
104 -1.396500 5 C pz 12 1.386924 1 O py
Vector 189 Occ=0.000000D+00 E= 2.418751D+00
MO Center= -3.4D-01, -1.4D+00, 7.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.388630 1 O s 41 -3.323478 2 N s
159 -3.044245 7 N s 43 2.627096 2 N py
250 2.595363 11 N s 275 -2.149128 13 H s
192 -2.061517 9 C s 39 -1.703850 2 N py
37 -1.673378 2 N s 276 1.626522 13 H s
Vector 190 Occ=0.000000D+00 E= 2.458492D+00
MO Center= -1.1D-01, -2.8D-01, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.669546 2 N s 68 -3.574581 3 O s
108 -2.916018 5 C pz 44 2.505643 2 N pz
250 -2.026881 11 N s 196 -1.933540 9 C s
14 -1.822234 1 O s 37 1.693955 2 N s
159 1.670226 7 N s 128 1.591972 6 N s
Vector 191 Occ=0.000000D+00 E= 2.594495D+00
MO Center= 4.2D-01, 6.2D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.476079 12 H s 248 4.130238 11 N py
101 -4.043135 5 C s 174 -3.769068 8 H s
159 -3.725474 7 N s 105 -3.644356 5 C s
132 3.480145 6 N s 157 3.494165 7 N py
250 2.959958 11 N s 37 2.026095 2 N s
Vector 192 Occ=0.000000D+00 E= 2.767107D+00
MO Center= 2.4D-01, 9.4D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.764722 7 N s 132 -7.845283 6 N s
250 6.429139 11 N s 192 -5.849578 9 C s
246 4.962832 11 N s 174 4.499320 8 H s
157 -4.184919 7 N py 41 -3.489034 2 N s
101 -3.268129 5 C s 248 3.236096 11 N py
Vector 193 Occ=0.000000D+00 E= 2.838176D+00
MO Center= 4.6D-01, 3.5D-01, -8.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.669290 11 N s 68 -1.634782 3 O s
41 1.546804 2 N s 105 1.326667 5 C s
108 -1.302503 5 C pz 196 -1.113950 9 C s
43 0.977022 2 N py 128 0.900915 6 N s
44 0.839787 2 N pz 106 0.836816 5 C px
Vector 194 Occ=0.000000D+00 E= 2.857334D+00
MO Center= 3.2D-01, 2.9D-01, -6.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.724991 7 N s 155 -2.173503 7 N s
128 2.005887 6 N s 192 -1.939282 9 C s
246 1.743075 11 N s 132 -1.500106 6 N s
219 1.384452 10 O s 105 1.308965 5 C s
196 -1.204004 9 C s 250 -1.131491 11 N s
Vector 195 Occ=0.000000D+00 E= 2.877016D+00
MO Center= 4.9D-01, 3.8D-01, -9.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.493124 11 N s 246 -2.867943 11 N s
41 -2.359917 2 N s 159 -2.351255 7 N s
132 2.302450 6 N s 192 2.271598 9 C s
265 1.829547 12 H s 108 1.679147 5 C pz
219 -1.654457 10 O s 105 -1.614495 5 C s
Vector 196 Occ=0.000000D+00 E= 2.909314D+00
MO Center= 3.2D-01, 1.4D-01, -5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.305716 11 N s 192 -1.190292 9 C s
155 -1.149029 7 N s 68 1.042777 3 O s
132 0.970740 6 N s 37 -0.943450 2 N s
159 -0.931712 7 N s 64 0.868572 3 O s
128 0.803269 6 N s 275 -0.707961 13 H s
Vector 197 Occ=0.000000D+00 E= 2.938628D+00
MO Center= 3.2D-01, -1.1D-02, -4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.079597 5 C s 128 -2.638534 6 N s
37 -2.258254 2 N s 155 2.038884 7 N s
41 1.938957 2 N s 250 1.908767 11 N s
246 -1.853885 11 N s 105 -1.638522 5 C s
223 -1.478300 10 O s 39 -1.365826 2 N py
Vector 198 Occ=0.000000D+00 E= 3.006009D+00
MO Center= 2.6D-01, 6.3D-01, -6.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.605288 7 N s 128 4.238779 6 N s
103 -2.904470 5 C py 37 -2.267506 2 N s
132 2.241802 6 N s 130 -2.028417 6 N py
249 -1.917556 11 N pz 190 1.862999 9 C py
99 -1.816028 5 C py 194 1.492115 9 C py
Vector 199 Occ=0.000000D+00 E= 3.010387D+00
MO Center= 4.9D-01, 3.5D-01, -9.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.082878 7 N s 103 1.038167 5 C py
40 -0.969133 2 N pz 128 -0.961220 6 N s
159 -0.804259 7 N s 104 -0.791359 5 C pz
202 -0.691662 9 C d 0 207 0.684489 9 C d 0
64 0.638865 3 O s 41 0.604980 2 N s
Vector 200 Occ=0.000000D+00 E= 3.088387D+00
MO Center= 5.9D-01, 4.7D-01, -1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.146693 7 N s 250 -2.100668 11 N s
194 -2.051116 9 C py 157 -1.894674 7 N py
206 -1.750848 9 C d -1 161 -1.473254 7 N py
41 1.385772 2 N s 198 -1.291758 9 C py
174 1.198516 8 H s 252 -1.090797 11 N py
Vector 201 Occ=0.000000D+00 E= 3.117078D+00
MO Center= 3.3D-01, -1.8D-02, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.446363 6 N s 159 -4.122202 7 N s
128 2.789814 6 N s 101 -2.552056 5 C s
250 2.510676 11 N s 265 2.420170 12 H s
192 -2.389271 9 C s 248 2.252539 11 N py
37 -2.114417 2 N s 135 -1.897112 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.137924D+00
MO Center= 2.9D-01, 1.6D-01, -4.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.300348 5 C s 192 -3.981532 9 C s
41 -3.568593 2 N s 249 -3.515547 11 N pz
246 -2.254446 11 N s 104 -2.176624 5 C pz
196 1.846258 9 C s 247 1.795006 11 N px
68 1.592719 3 O s 195 -1.529258 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.184620D+00
MO Center= -4.8D-02, 1.6D+00, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.917112 7 N px 101 0.830197 5 C s
148 -0.739530 7 N px 37 0.710717 2 N s
246 -0.713019 11 N s 41 -0.659793 2 N s
249 -0.639154 11 N pz 104 -0.560922 5 C pz
250 -0.549420 11 N s 125 0.510404 6 N px
Vector 204 Occ=0.000000D+00 E= 3.219593D+00
MO Center= -2.0D-02, 2.0D-01, 1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.108017 11 N s 159 -2.722271 7 N s
37 -2.683737 2 N s 104 2.563713 5 C pz
248 2.227819 11 N py 132 2.207639 6 N s
101 -2.154303 5 C s 250 2.154979 11 N s
105 -1.649383 5 C s 115 -1.641672 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.261905D+00
MO Center= 1.0D-01, 1.1D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.321358 6 N s 248 4.230585 11 N py
250 4.138803 11 N s 159 -3.919296 7 N s
101 -3.861931 5 C s 105 -3.305475 5 C s
37 3.088590 2 N s 195 -3.001173 9 C pz
41 -2.902285 2 N s 196 2.753897 9 C s
Vector 206 Occ=0.000000D+00 E= 3.306733D+00
MO Center= 3.2D-01, -7.3D-02, -4.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.473450 11 N s 219 -3.285411 10 O s
37 -3.253515 2 N s 191 -2.239042 9 C pz
195 -2.241182 9 C pz 41 2.037650 2 N s
100 1.560104 5 C pz 248 1.549954 11 N py
39 -1.452811 2 N py 104 1.435025 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.334848D+00
MO Center= 6.5D-01, -4.6D-01, -7.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.147467 11 N s 219 -1.871101 10 O s
195 -1.667844 9 C pz 248 1.389323 11 N py
250 1.261023 11 N s 191 -1.161867 9 C pz
155 1.097508 7 N s 37 -1.038332 2 N s
132 0.953118 6 N s 222 -0.835447 10 O pz
Vector 208 Occ=0.000000D+00 E= 3.355385D+00
MO Center= -9.6D-01, -1.0D+00, 2.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.700421 7 N s 132 -3.272369 6 N s
135 1.553440 6 N pz 40 -1.026046 2 N pz
134 -0.966678 6 N py 68 0.895948 3 O s
41 -0.859140 2 N s 103 0.858702 5 C py
86 0.851484 4 H px 162 0.792197 7 N pz
Vector 209 Occ=0.000000D+00 E= 3.393384D+00
MO Center= -5.4D-01, -1.3D+00, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.433607 5 C s 105 1.234562 5 C s
39 -1.065294 2 N py 37 -1.047645 2 N s
196 -0.995437 9 C s 104 0.924469 5 C pz
159 -0.914680 7 N s 44 0.907296 2 N pz
41 -0.881306 2 N s 34 0.770618 2 N px
Vector 210 Occ=0.000000D+00 E= 3.408063D+00
MO Center= -6.5D-01, -6.3D-01, 9.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.967309 7 N s 132 -2.518354 6 N s
43 1.135620 2 N py 135 1.035249 6 N pz
42 -1.010415 2 N px 246 -0.835137 11 N s
68 -0.819612 3 O s 280 0.725486 13 H pz
41 -0.689688 2 N s 253 0.608931 11 N pz
Vector 211 Occ=0.000000D+00 E= 3.440799D+00
MO Center= -3.5D-01, 6.1D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.901100 2 N py 159 0.878935 7 N s
125 -0.795632 6 N px 246 -0.708113 11 N s
34 -0.687552 2 N px 132 -0.658752 6 N s
121 0.580420 6 N px 133 -0.553518 6 N px
40 0.548294 2 N pz 37 0.544356 2 N s
Vector 212 Occ=0.000000D+00 E= 3.495139D+00
MO Center= 2.4D-01, 8.6D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.377091 6 N s 175 -2.046308 8 H s
192 1.989448 9 C s 159 -1.918673 7 N s
161 1.859394 7 N py 266 1.467626 12 H s
157 1.419257 7 N py 252 1.377027 11 N py
219 -1.179388 10 O s 162 -1.101676 7 N pz
Vector 213 Occ=0.000000D+00 E= 3.539677D+00
MO Center= -5.7D-01, -1.6D+00, 7.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.601480 2 N py 105 1.341983 5 C s
68 -1.309718 3 O s 132 -1.173499 6 N s
159 1.082515 7 N s 196 -1.034387 9 C s
44 1.022813 2 N pz 108 -0.801525 5 C pz
278 0.766509 13 H px 104 0.716546 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.559818D+00
MO Center= -1.2D-01, -1.3D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.430798 7 N s 132 -1.928807 6 N s
249 1.675567 11 N pz 104 1.440169 5 C pz
219 1.427917 10 O s 37 -1.317761 2 N s
155 -1.302650 7 N s 115 -1.254684 5 C d -1
41 1.243248 2 N s 247 -1.206438 11 N px
Vector 215 Occ=0.000000D+00 E= 3.573707D+00
MO Center= 2.5D-02, 1.0D+00, -5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.974944 7 N s 132 1.808338 6 N s
249 -1.054694 11 N pz 104 -0.990720 5 C pz
37 0.938617 2 N s 196 0.894423 9 C s
192 0.859703 9 C s 68 0.844556 3 O s
102 0.826024 5 C px 152 -0.805300 7 N px
Vector 216 Occ=0.000000D+00 E= 3.625583D+00
MO Center= 6.1D-01, -4.2D-01, -7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.617414 6 N s 159 -1.587523 7 N s
247 1.189368 11 N px 105 -0.813949 5 C s
243 -0.776230 11 N px 14 -0.770663 1 O s
37 0.653734 2 N s 268 0.654772 12 H px
196 0.621713 9 C s 249 0.616550 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.636759D+00
MO Center= -2.5D-01, -3.6D-02, 5.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.105323 2 N s 132 2.963903 6 N s
192 2.853351 9 C s 246 -2.673483 11 N s
41 2.315413 2 N s 105 -2.154339 5 C s
159 -1.983320 7 N s 196 1.796284 9 C s
104 -1.776282 5 C pz 252 -1.568848 11 N py
Vector 218 Occ=0.000000D+00 E= 3.683208D+00
MO Center= -1.7D-01, -3.9D-01, 5.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.999877 5 C s 155 -2.749405 7 N s
192 1.975862 9 C s 266 -1.963517 12 H s
37 -1.748912 2 N s 250 1.498935 11 N s
128 1.482881 6 N s 84 1.240171 4 H s
41 -1.083678 2 N s 157 0.996664 7 N py
Vector 219 Occ=0.000000D+00 E= 3.727105D+00
MO Center= -1.3D-01, 1.8D-01, -6.3D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.885142 7 N s 37 3.847075 2 N s
101 -3.782620 5 C s 105 -2.924489 5 C s
196 2.921545 9 C s 104 -2.527510 5 C pz
132 2.367118 6 N s 41 1.743795 2 N s
249 -1.722797 11 N pz 102 1.678007 5 C px
Vector 220 Occ=0.000000D+00 E= 3.748857D+00
MO Center= -4.7D-01, -6.2D-01, 8.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.690599 11 N s 192 -2.896691 9 C s
155 2.347922 7 N s 101 -2.334986 5 C s
276 -1.704572 13 H s 157 -1.631584 7 N py
195 -1.450403 9 C pz 128 -1.347881 6 N s
104 1.286415 5 C pz 14 1.241054 1 O s
Vector 221 Occ=0.000000D+00 E= 3.783761D+00
MO Center= -9.4D-01, -1.3D+00, 2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.483505 7 N s 101 3.973935 5 C s
132 -3.124450 6 N s 68 2.973920 3 O s
84 -2.853726 4 H s 105 2.568440 5 C s
37 -2.320140 2 N s 39 -2.015636 2 N py
135 1.990858 6 N pz 276 -1.977724 13 H s
Vector 222 Occ=0.000000D+00 E= 3.829313D+00
MO Center= 7.5D-01, -3.1D-01, -9.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.767404 9 C s 159 -4.008316 7 N s
132 3.738815 6 N s 196 2.634658 9 C s
248 -2.286374 11 N py 105 -2.072866 5 C s
128 -1.904959 6 N s 249 1.684478 11 N pz
157 1.573686 7 N py 161 1.554777 7 N py
Vector 223 Occ=0.000000D+00 E= 3.850625D+00
MO Center= 1.8D-01, 9.1D-01, -7.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.683958 5 C s 159 4.492823 7 N s
132 -4.056474 6 N s 192 3.246418 9 C s
105 2.824740 5 C s 246 -2.518108 11 N s
250 -2.362058 11 N s 158 2.106721 7 N pz
249 -2.083241 11 N pz 247 1.720942 11 N px
Vector 224 Occ=0.000000D+00 E= 3.918360D+00
MO Center= -4.4D-01, -4.3D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.462160 6 N s 159 -2.928162 7 N s
246 -2.547431 11 N s 250 -2.390501 11 N s
101 2.365896 5 C s 155 -2.198123 7 N s
128 2.185955 6 N s 192 2.118354 9 C s
10 -1.654633 1 O s 103 -1.646312 5 C py
Vector 225 Occ=0.000000D+00 E= 4.098933D+00
MO Center= -2.5D-01, 1.8D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.299007 6 N s 155 -2.239273 7 N s
101 -1.962090 5 C s 158 -1.412454 7 N pz
159 1.226416 7 N s 246 -1.208182 11 N s
132 -1.191839 6 N s 41 1.184633 2 N s
131 -1.129091 6 N pz 126 -1.121486 6 N py
Vector 226 Occ=0.000000D+00 E= 4.282441D+00
MO Center= -3.3D-01, 1.8D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.548019 6 N s 159 5.269749 7 N s
132 -4.139785 6 N s 155 -3.976969 7 N s
41 2.118847 2 N s 158 -2.040577 7 N pz
68 -1.797555 3 O s 192 1.657724 9 C s
131 -1.606441 6 N pz 37 -1.479345 2 N s
Vector 227 Occ=0.000000D+00 E= 4.311396D+00
MO Center= -7.5D-02, 1.4D+00, -5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.117275 9 C s 132 1.041597 6 N s
219 0.908790 10 O s 155 0.869382 7 N s
105 -0.862119 5 C s 128 -0.786900 6 N s
196 0.777816 9 C s 159 -0.683735 7 N s
246 0.630472 11 N s 174 -0.607047 8 H s
Vector 228 Occ=0.000000D+00 E= 4.321996D+00
MO Center= 2.1D-01, 1.1D+00, -9.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.015898 6 N s 159 -3.847442 7 N s
192 -2.398234 9 C s 105 -2.188179 5 C s
155 2.181336 7 N s 196 2.098261 9 C s
219 1.754837 10 O s 174 -1.416449 8 H s
128 -1.317002 6 N s 135 -1.313543 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.353508D+00
MO Center= -1.6D-01, 4.2D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.090042 5 C s 37 -3.688834 2 N s
155 2.425074 7 N s 128 -1.953314 6 N s
103 -1.430308 5 C py 158 1.406619 7 N pz
246 -1.326266 11 N s 131 1.214725 6 N pz
40 1.158237 2 N pz 159 -1.137538 7 N s
Vector 230 Occ=0.000000D+00 E= 4.414976D+00
MO Center= -2.9D-01, 9.4D-01, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.397307 5 C s 37 -0.994881 2 N s
41 -0.789884 2 N s 103 -0.730788 5 C py
40 0.703271 2 N pz 64 -0.580428 3 O s
38 -0.567701 2 N px 246 -0.509125 11 N s
140 0.493938 6 N d 2 102 0.468716 5 C px
Vector 231 Occ=0.000000D+00 E= 4.453797D+00
MO Center= 1.7D-01, -2.0D-01, -9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.692156 3 O s 159 -0.612076 7 N s
256 0.614836 11 N d 0 39 -0.605427 2 N py
40 -0.562238 2 N pz 101 -0.529944 5 C s
38 0.470562 2 N px 246 0.466410 11 N s
257 -0.437222 11 N d 1 261 -0.431709 11 N d 0
Vector 232 Occ=0.000000D+00 E= 4.482542D+00
MO Center= -2.7D-01, -5.1D-02, 5.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.411254 6 N s 132 -1.013094 6 N s
159 0.976272 7 N s 41 -0.792069 2 N s
45 0.726789 2 N d -2 105 0.715707 5 C s
155 -0.712055 7 N s 50 -0.699344 2 N d -2
196 -0.665079 9 C s 103 -0.655207 5 C py
Vector 233 Occ=0.000000D+00 E= 4.517551D+00
MO Center= -2.5D-01, 4.4D-01, 3.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.783275 6 N s 101 -1.188904 5 C s
155 -0.811308 7 N s 64 -0.690067 3 O s
103 -0.692443 5 C py 129 0.564460 6 N px
170 -0.533739 7 N d 0 158 -0.513693 7 N pz
246 0.510298 11 N s 65 -0.483047 3 O px
Vector 234 Occ=0.000000D+00 E= 4.550615D+00
MO Center= -2.4D-02, 5.4D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.504623 5 C s 128 -5.093197 6 N s
155 1.974894 7 N s 37 -1.899919 2 N s
246 -1.711461 11 N s 105 1.669751 5 C s
103 1.359115 5 C py 252 -1.361206 11 N py
130 1.176899 6 N py 131 1.127310 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.563228D+00
MO Center= -6.0D-01, 1.4D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.107432 3 O px 132 -1.077199 6 N s
128 -0.957395 6 N s 159 0.961152 7 N s
57 -0.878655 3 O px 103 0.803172 5 C py
65 -0.694030 3 O px 38 0.539614 2 N px
42 -0.527535 2 N px 64 0.510584 3 O s
Vector 236 Occ=0.000000D+00 E= 4.578275D+00
MO Center= -9.6D-02, 5.0D-01, -2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.838177 5 C s 128 -1.869190 6 N s
105 1.827762 5 C s 246 -1.829774 11 N s
37 -1.715762 2 N s 250 -1.021734 11 N s
155 0.842588 7 N s 196 -0.779396 9 C s
129 -0.756335 6 N px 192 0.756911 9 C s
Vector 237 Occ=0.000000D+00 E= 4.594587D+00
MO Center= -2.5D-01, -8.9D-01, 1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.122395 5 C s 37 -1.851340 2 N s
105 1.794207 5 C s 246 -1.681662 11 N s
14 -1.621529 1 O s 41 1.518336 2 N s
196 -1.388628 9 C s 44 1.367263 2 N pz
43 -1.305614 2 N py 108 -1.223131 5 C pz
Vector 238 Occ=0.000000D+00 E= 4.624799D+00
MO Center= 5.3D-01, 6.0D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.353386 6 N s 155 3.142436 7 N s
159 -3.119044 7 N s 246 -2.384373 11 N s
128 -1.875343 6 N s 131 1.760890 6 N pz
134 1.650254 6 N py 135 -1.650078 6 N pz
158 1.551871 7 N pz 130 -1.463939 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646420D+00
MO Center= 7.2D-01, 2.9D-01, -1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.890344 10 O px 212 -0.714069 10 O px
220 -0.656434 10 O px 132 0.590262 6 N s
218 0.523005 10 O pz 159 -0.491401 7 N s
43 0.481207 2 N py 41 -0.467054 2 N s
246 -0.464920 11 N s 259 0.449169 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.679804D+00
MO Center= 7.6D-02, 3.0D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.603962 6 N s 159 -0.968451 7 N s
196 0.741104 9 C s 155 -0.736839 7 N s
41 -0.694193 2 N s 128 0.685631 6 N s
39 0.617634 2 N py 38 -0.598720 2 N px
64 -0.592226 3 O s 105 -0.590658 5 C s
Vector 241 Occ=0.000000D+00 E= 4.691479D+00
MO Center= -2.8D-01, 9.4D-01, 6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.384595 6 N s 159 -4.371213 7 N s
37 -2.221625 2 N s 192 1.885905 9 C s
155 -1.860992 7 N s 130 -1.428529 6 N py
104 1.401055 5 C pz 195 1.358287 9 C pz
103 -1.266420 5 C py 162 -1.228870 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.729259D+00
MO Center= 6.6D-01, 1.8D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.006195 6 N s 216 0.809485 10 O px
14 -0.645761 1 O s 212 -0.635810 10 O px
43 -0.575490 2 N py 37 -0.540655 2 N s
263 0.533127 11 N d 2 155 -0.518077 7 N s
159 -0.492116 7 N s 103 -0.480214 5 C py
Vector 243 Occ=0.000000D+00 E= 4.791742D+00
MO Center= -1.0D-01, 4.0D-01, 4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.277625 7 N s 104 -1.986462 5 C pz
192 -1.811678 9 C s 159 -1.532111 7 N s
37 1.500157 2 N s 128 -1.480026 6 N s
132 1.250326 6 N s 195 -1.206479 9 C pz
135 -1.022112 6 N pz 39 0.988389 2 N py
Vector 244 Occ=0.000000D+00 E= 4.818014D+00
MO Center= -2.6D-02, 5.7D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.836745 7 N s 105 -1.886290 5 C s
132 1.731459 6 N s 128 -1.712486 6 N s
131 1.283066 6 N pz 196 1.227728 9 C s
108 1.170269 5 C pz 130 -1.136833 6 N py
103 -0.897295 5 C py 41 -0.880575 2 N s
Vector 245 Occ=0.000000D+00 E= 4.831355D+00
MO Center= 4.1D-01, -4.9D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.972204 5 C s 41 -2.515407 2 N s
37 -2.036696 2 N s 128 -1.721933 6 N s
104 1.490864 5 C pz 105 1.381632 5 C s
40 1.250661 2 N pz 132 1.222113 6 N s
250 -1.108263 11 N s 246 -1.080549 11 N s
Vector 246 Occ=0.000000D+00 E= 4.878120D+00
MO Center= 1.4D-01, -5.4D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.667675 7 N s 132 -1.684740 6 N s
246 -1.578075 11 N s 101 1.521495 5 C s
64 1.292198 3 O s 104 -1.201044 5 C pz
135 1.177286 6 N pz 155 -1.009528 7 N s
134 -0.799686 6 N py 223 -0.793643 10 O s
Vector 247 Occ=0.000000D+00 E= 4.902576D+00
MO Center= 7.4D-02, -1.0D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.394840 2 N s 101 -1.178154 5 C s
103 1.173588 5 C py 68 -0.977304 3 O s
266 -0.960211 12 H s 252 -0.874670 11 N py
37 0.857094 2 N s 107 0.843977 5 C py
99 0.815798 5 C py 248 -0.780204 11 N py
Vector 248 Occ=0.000000D+00 E= 4.988613D+00
MO Center= -4.4D-02, 7.9D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.455643 7 N s 132 5.427749 6 N s
135 -2.149038 6 N pz 158 2.012894 7 N pz
131 1.997289 6 N pz 246 1.970429 11 N s
194 1.616144 9 C py 128 -1.487104 6 N s
101 -1.444319 5 C s 162 -1.383497 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.057526D+00
MO Center= 7.0D-02, 3.1D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.143571 7 N s 159 -2.177220 7 N s
104 -2.008085 5 C pz 128 -1.995611 6 N s
265 -1.995361 12 H s 37 1.789929 2 N s
41 1.624271 2 N s 132 1.551204 6 N s
105 1.536842 5 C s 250 -1.458554 11 N s
Vector 250 Occ=0.000000D+00 E= 5.094785D+00
MO Center= -2.0D-01, -9.7D-01, 8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.905121 6 N s 246 1.402376 11 N s
51 1.371857 2 N d -1 265 -1.351106 12 H s
118 1.317763 5 C d 2 10 -1.240168 1 O s
43 1.199212 2 N py 14 1.071408 1 O s
39 -0.977001 2 N py 9 0.963719 1 O pz
Vector 251 Occ=0.000000D+00 E= 5.133181D+00
MO Center= 5.3D-01, 5.1D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.544658 7 N s 194 -1.947800 9 C py
132 -1.868497 6 N s 250 -1.691934 11 N s
157 -1.582052 7 N py 206 -1.458873 9 C d -1
174 1.423649 8 H s 101 1.384358 5 C s
245 1.192085 11 N pz 244 -1.094082 11 N py
Vector 252 Occ=0.000000D+00 E= 5.213743D+00
MO Center= -3.8D-01, -8.7D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.557185 7 N s 132 -3.753259 6 N s
135 2.111451 6 N pz 10 2.069118 1 O s
14 -1.639750 1 O s 64 1.470254 3 O s
134 -1.314277 6 N py 41 1.152900 2 N s
115 1.132750 5 C d -1 275 -1.128094 13 H s
Vector 253 Occ=0.000000D+00 E= 5.329409D+00
MO Center= -1.2D-01, -1.2D-01, 3.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.297571 2 N s 155 2.065875 7 N s
104 -1.776453 5 C pz 101 -1.670351 5 C s
64 -1.609034 3 O s 192 -1.614090 9 C s
41 1.588249 2 N s 10 1.577009 1 O s
14 -1.476818 1 O s 68 1.384306 3 O s
Vector 254 Occ=0.000000D+00 E= 5.414646D+00
MO Center= 1.9D-02, 4.8D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.628010 7 N s 265 2.559881 12 H s
174 -2.457334 8 H s 250 2.411672 11 N s
128 -2.114575 6 N s 132 -1.591058 6 N s
248 1.560019 11 N py 249 1.467810 11 N pz
14 1.412533 1 O s 64 1.375381 3 O s
Vector 255 Occ=0.000000D+00 E= 5.554190D+00
MO Center= 3.2D-01, -4.7D-01, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.163843 7 N s 246 5.125967 11 N s
132 -4.309782 6 N s 68 -2.246592 3 O s
192 -1.755207 9 C s 155 -1.610983 7 N s
161 -1.602538 7 N py 14 1.459158 1 O s
174 1.444365 8 H s 265 -1.450566 12 H s
Vector 256 Occ=0.000000D+00 E= 5.588112D+00
MO Center= -2.3D-01, 5.3D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.969121 6 N s 246 -1.283669 11 N s
103 -1.233764 5 C py 154 -1.105725 7 N pz
127 -0.930542 6 N pz 64 -0.892508 3 O s
192 0.892870 9 C s 14 -0.854824 1 O s
153 0.857688 7 N py 100 0.842525 5 C pz
Vector 257 Occ=0.000000D+00 E= 5.729216D+00
MO Center= 2.0D-01, -3.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.437036 6 N s 159 -3.386490 7 N s
219 -3.116795 10 O s 192 2.411440 9 C s
41 -2.250998 2 N s 196 1.916698 9 C s
105 -1.415036 5 C s 191 -1.397236 9 C pz
8 -1.334422 1 O py 195 -1.270195 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.815804D+00
MO Center= 7.0D-01, 8.9D-02, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.131861 10 O s 192 -3.524965 9 C s
159 3.285819 7 N s 132 -3.056252 6 N s
196 -2.591454 9 C s 191 2.537106 9 C pz
105 2.440453 5 C s 195 1.999408 9 C pz
218 1.775697 10 O pz 222 1.497365 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.897933D+00
MO Center= -7.1D-01, -2.9D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.991021 2 N s 104 -1.905962 5 C pz
128 -1.639087 6 N s 63 -1.620323 3 O pz
219 -1.611043 10 O s 37 1.547377 2 N s
40 -1.486089 2 N pz 36 -1.454681 2 N pz
246 -1.257576 11 N s 192 1.213319 9 C s
Vector 260 Occ=0.000000D+00 E= 6.400299D+00
MO Center= -4.3D-01, -1.1D+00, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.697384 6 N s 72 0.603667 3 O d -2
21 -0.569948 1 O d 1 20 0.453465 1 O d 0
196 -0.414535 9 C s 108 -0.408053 5 C pz
41 0.357243 2 N s 105 0.346193 5 C s
73 0.329071 3 O d -1 26 0.325026 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.410678D+00
MO Center= 1.3D+00, 6.4D-01, -2.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.797384 10 O d -2 231 -0.542482 10 O d 2
228 0.504451 10 O d -1 232 -0.426396 10 O d -2
236 0.290526 10 O d 2 233 -0.269356 10 O d -1
205 0.207366 9 C d -2 230 0.184734 10 O d 1
21 0.157595 1 O d 1 209 -0.133030 9 C d 2
Vector 262 Occ=0.000000D+00 E= 6.439177D+00
MO Center= -8.3D-01, -6.2D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.678963 3 O d -2 159 0.612088 7 N s
75 0.507673 3 O d 1 10 0.442109 1 O s
21 0.438374 1 O d 1 74 -0.440473 3 O d 0
77 -0.402884 3 O d -2 196 0.403068 9 C s
132 -0.392990 6 N s 68 0.381742 3 O s
Vector 263 Occ=0.000000D+00 E= 6.469353D+00
MO Center= 1.4D+00, 7.5D-01, -2.6D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.670822 9 C s 105 1.532259 5 C s
195 1.535604 9 C pz 219 1.399686 10 O s
155 -1.275871 7 N s 246 -1.028374 11 N s
159 0.979565 7 N s 108 -0.831182 5 C pz
231 -0.829929 10 O d 2 223 0.814116 10 O s
Vector 264 Occ=0.000000D+00 E= 6.494104D+00
MO Center= -7.6D-01, -7.8D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.730671 6 N s 41 0.711104 2 N s
103 0.670724 5 C py 74 -0.595567 3 O d 0
159 0.590226 7 N s 75 0.554054 3 O d 1
38 0.461055 2 N px 20 0.428982 1 O d 0
21 -0.416446 1 O d 1 72 -0.395570 3 O d -2
Vector 265 Occ=0.000000D+00 E= 6.555039D+00
MO Center= -3.7D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.072499 11 N s 37 -0.992818 2 N s
41 -0.953202 2 N s 19 0.916586 1 O d -1
192 -0.811557 9 C s 250 0.732710 11 N s
132 -0.726679 6 N s 104 0.713804 5 C pz
40 0.687140 2 N pz 101 0.640213 5 C s
Vector 266 Occ=0.000000D+00 E= 6.591004D+00
MO Center= -1.8D-01, -1.9D+00, 1.5D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.260480 1 O s 14 1.168413 1 O s
11 -0.875563 1 O px 275 -0.805193 13 H s
246 -0.695538 11 N s 39 0.679010 2 N py
250 -0.645530 11 N s 21 0.589294 1 O d 1
18 0.567197 1 O d -2 22 -0.535188 1 O d 2
Vector 267 Occ=0.000000D+00 E= 6.676242D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.861805 10 O d 0 234 -0.664236 10 O d 0
230 -0.573929 10 O d 1 220 -0.503123 10 O px
207 -0.468007 9 C d 0 235 0.441286 10 O d 1
231 -0.426407 10 O d 2 159 0.353970 7 N s
132 -0.330197 6 N s 236 0.326884 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.717944D+00
MO Center= -4.8D-01, -1.3D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.629997 7 N s 64 -1.463475 3 O s
40 1.281777 2 N pz 14 1.168384 1 O s
68 -1.152209 3 O s 132 -1.150949 6 N s
101 1.091986 5 C s 103 -1.082934 5 C py
10 1.060013 1 O s 66 0.989989 3 O py
Vector 269 Occ=0.000000D+00 E= 6.771175D+00
MO Center= -7.8D-01, -7.4D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.080662 2 N s 64 -2.741143 3 O s
10 -1.831484 1 O s 68 -1.767706 3 O s
66 1.376107 3 O py 196 1.323135 9 C s
83 1.305282 4 H s 105 -0.936069 5 C s
40 0.912942 2 N pz 104 -0.787146 5 C pz
Vector 270 Occ=0.000000D+00 E= 6.812805D+00
MO Center= -6.5D-01, -9.8D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.359005 1 O s 39 2.142010 2 N py
10 2.115598 1 O s 68 -1.441956 3 O s
159 -1.306901 7 N s 132 1.260882 6 N s
43 1.147476 2 N py 275 -0.983092 13 H s
64 -0.926593 3 O s 103 -0.797506 5 C py
Vector 271 Occ=0.000000D+00 E= 6.852207D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.588860 9 C s 219 -2.584212 10 O s
132 2.227427 6 N s 159 -2.000736 7 N s
223 -1.702835 10 O s 222 -1.542800 10 O pz
196 1.293261 9 C s 250 -1.054582 11 N s
246 -1.046589 11 N s 230 0.878451 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.896563D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.318512 9 C d -1 221 1.057235 10 O py
228 -0.984311 10 O d -1 233 0.959076 10 O d -1
246 0.782126 11 N s 248 0.781749 11 N py
205 -0.615356 9 C d -2 192 -0.553601 9 C s
157 0.529419 7 N py 155 -0.526560 7 N s
Vector 273 Occ=0.000000D+00 E= 6.999594D+00
MO Center= -1.0D+00, -2.3D-01, 2.3D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 2.127023 4 H s 68 2.015858 3 O s
67 -1.811860 3 O pz 78 1.113240 3 O d -1
73 -1.043212 3 O d -1 39 -1.009177 2 N py
64 -1.000932 3 O s 159 -0.832702 7 N s
40 -0.808924 2 N pz 65 0.804457 3 O px
Vector 274 Occ=0.000000D+00 E= 7.020019D+00
MO Center= -1.3D-01, -2.0D+00, 1.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.488060 2 N s 14 -1.820911 1 O s
12 -1.805472 1 O py 275 -1.778625 13 H s
23 0.928479 1 O d -2 18 -0.904139 1 O d -2
192 0.886715 9 C s 43 -0.795259 2 N py
246 -0.761866 11 N s 159 0.693285 7 N s
Vector 275 Occ=0.000000D+00 E= 2.352433D+01
MO Center= 1.1D-01, 4.3D-02, -9.2D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.038393 5 C s 92 -1.842353 5 C s
101 -1.607181 5 C s 246 1.274145 11 N s
192 -1.189974 9 C s 37 1.013535 2 N s
184 0.972154 9 C s 97 -0.874851 5 C s
183 -0.878752 9 C s 219 0.853928 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372640D+01
MO Center= 6.8D-01, 4.8D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.059367 9 C s 183 -1.846416 9 C s
219 1.742407 10 O s 192 -1.255333 9 C s
196 1.106051 9 C s 188 -1.067527 9 C s
105 -1.058367 5 C s 93 -0.983023 5 C s
195 0.929116 9 C pz 92 0.880992 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498606D+01
MO Center= -2.1D-01, 6.9D-01, 6.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.485334 5 C s 147 -1.395148 7 N s
146 1.312732 7 N s 29 -1.276096 2 N s
28 1.198075 2 N s 120 -1.164825 6 N s
119 1.096590 6 N s 250 -0.871097 11 N s
128 -0.861697 6 N s 192 0.786089 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516687D+01
MO Center= -3.2D-01, 7.7D-02, 5.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.819815 2 N s 28 1.699169 2 N s
147 1.242340 7 N s 146 -1.162606 7 N s
192 -0.665644 9 C s 104 0.622118 5 C pz
120 0.614712 6 N s 250 0.609801 11 N s
41 -0.597709 2 N s 119 -0.575463 6 N s
Vector 279 Occ=0.000000D+00 E= 3.520559D+01
MO Center= 1.0D-01, 6.0D-01, -4.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.423704 11 N s 237 1.333726 11 N s
120 -1.291677 6 N s 119 1.208322 6 N s
147 1.135924 7 N s 146 -1.062006 7 N s
159 -0.839947 7 N s 128 -0.813994 6 N s
103 0.638845 5 C py 155 0.562586 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528649D+01
MO Center= 2.1D-01, 3.4D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.702882 11 N s 237 1.591316 11 N s
120 1.368303 6 N s 119 -1.276839 6 N s
246 -1.060449 11 N s 128 0.901398 6 N s
147 -0.694055 7 N s 195 0.660321 9 C pz
146 0.647370 7 N s 103 -0.591109 5 C py
Vector 281 Occ=0.000000D+00 E= 4.953117D+01
MO Center= -2.7D-01, -1.8D+00, 1.5D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.138324 1 O s 41 -2.089770 2 N s
1 2.045629 1 O s 14 1.090749 1 O s
56 -0.973777 3 O s 55 0.931593 3 O s
10 -0.785976 1 O s 68 0.703625 3 O s
108 0.510839 5 C pz 196 0.500533 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956044D+01
MO Center= -8.5D-01, -5.1D-01, 2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.123048 3 O s 55 2.029589 3 O s
68 1.283788 3 O s 2 0.968710 1 O s
64 -0.968271 3 O s 1 -0.926045 1 O s
41 -0.805795 2 N s 14 -0.606618 1 O s
132 0.585713 6 N s 44 -0.556854 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.966900D+01
MO Center= 1.3D+00, 7.5D-01, -2.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.335478 10 O s 210 2.231086 10 O s
195 -0.770521 9 C pz 219 -0.706861 10 O s
128 -0.507166 6 N s 105 -0.458045 5 C s
223 -0.458439 10 O s 215 0.423004 10 O s
155 0.400787 7 N s 193 0.396572 9 C px
center of mass
--------------
x = 0.12507334 y = 0.04859094 z = -0.02922079
moments of inertia (a.u.)
------------------
1782.183844218687 -91.549709595461 503.834501311607
-91.549709595461 1411.244026511469 479.547539727082
503.834501311607 479.547539727082 886.957292469431
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.787064 -3.991260 -3.991260 7.195456
1 0 1 0 -0.683207 -0.868216 -0.868216 1.053226
1 0 0 1 0.720610 0.437183 0.437183 -0.153756
2 2 0 0 -29.070986 -82.784676 -82.784676 136.498366
2 1 1 0 3.926262 -22.542625 -22.542625 49.011513
2 1 0 1 -7.576786 127.371881 127.371881 -262.320547
2 0 2 0 -10.583941 -177.590162 -177.590162 344.596383
2 0 1 1 -11.560430 120.797810 120.797810 -253.156050
2 0 0 2 -17.182243 -307.972656 -307.972656 598.763070
Line search:
step= 1.00 grad=-9.2D-04 hess= 3.2D-04 energy= -522.553074 mode=downhill
new step= 1.43 predicted energy= -522.553135
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 6
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.10086755 -2.09128906 1.38086803
2 N 7.0000 -0.48179513 -0.80311604 1.28661206
3 O 8.0000 -1.05422000 -0.21172138 2.32477243
4 H 1.0000 -1.31451184 -0.90564133 2.97060058
5 C 6.0000 -0.05256319 -0.07967929 0.27239786
6 N 7.0000 -0.43682403 1.28427216 0.17063739
7 N 7.0000 0.04223535 1.68472307 -0.89710565
8 H 1.0000 -0.10995839 2.65762910 -1.21276948
9 C 6.0000 0.83566808 0.61184600 -1.67675566
10 O 8.0000 1.37498998 0.76688324 -2.69629882
11 N 7.0000 0.67244261 -0.45955378 -0.79247905
12 H 1.0000 1.11160682 -1.36326585 -0.95552055
13 H 1.0000 -0.83504504 -2.67606992 1.08662278
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 468.5737018493
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
7.3365810591 1.0599707626 -0.1678589100
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1489.3
Time prior to 1st pass: 1489.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5529190605 -9.91D+02 2.88D-04 1.35D-03 1502.4
d= 0,ls=0.0,diis 2 -522.5531272717 -2.08D-04 6.95D-05 1.17D-04 1515.5
d= 0,ls=0.0,diis 3 -522.5530631769 6.41D-05 5.41D-05 6.34D-04 1528.6
d= 0,ls=0.0,diis 4 -522.5531398432 -7.67D-05 1.00D-05 1.59D-05 1542.0
d= 0,ls=0.0,diis 5 -522.5531413736 -1.53D-06 3.34D-06 2.45D-06 1555.0
d= 0,ls=0.0,diis 6 -522.5531415956 -2.22D-07 1.10D-06 1.86D-07 1568.2
Total DFT energy = -522.553141595564
One electron energy = -1614.361682426652
Coulomb energy = 688.331455471761
Exchange-Corr. energy = -65.096616489949
Nuclear repulsion energy = 468.573701849277
Numeric. integr. density = 66.000007652107
Total iterative time = 78.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962059D+01
MO Center= -1.1D+00, -2.1D-01, 2.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551293 3 O s 56 0.469615 3 O s
68 0.030672 3 O s 41 -0.030050 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962011D+01
MO Center= -1.0D-01, -2.1D+00, 1.4D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551300 1 O s 2 0.469632 1 O s
41 -0.030595 2 N s 14 0.027122 1 O s
Vector 3 Occ=2.000000D+00 E=-1.954038D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495376D+01
MO Center= -4.8D-01, -8.0D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557513 2 N s 29 0.465563 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487682D+01
MO Center= 4.2D-02, 1.7D+00, -9.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465635 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485584D+01
MO Center= -4.4D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465697 6 N s
128 -0.031256 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480322D+01
MO Center= 6.7D-01, -4.6D-01, -7.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465516 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075357D+01
MO Center= -5.3D-02, -8.0D-02, 2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563018 5 C s 93 0.462934 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073621D+01
MO Center= 8.4D-01, 6.1D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633283D+00
MO Center= -5.4D-01, -9.2D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363184 2 N s 60 0.283212 3 O s
6 0.262565 1 O s 41 0.253634 2 N s
64 0.223344 3 O s 10 0.202954 1 O s
68 -0.183301 3 O s 37 0.168346 2 N s
29 -0.129901 2 N s 14 -0.114665 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568306D+00
MO Center= -7.4D-03, 1.0D+00, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.329970 7 N s 124 0.310860 6 N s
128 0.176585 6 N s 155 0.175103 7 N s
188 0.134672 9 C s 97 0.130267 5 C s
242 0.129181 11 N s 246 0.123958 11 N s
147 -0.119516 7 N s 120 -0.112878 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495215D+00
MO Center= -5.4D-01, -1.1D+00, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.380333 1 O s 60 -0.366446 3 O s
10 0.317483 1 O s 64 -0.300446 3 O s
68 0.183050 3 O s 14 -0.152384 1 O s
2 -0.131292 1 O s 56 0.126039 3 O s
35 -0.117788 2 N py 43 -0.106589 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487064D+00
MO Center= 1.0D+00, 6.9D-01, -2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.457726 10 O s 219 0.316875 10 O s
188 0.262862 9 C s 211 -0.159072 10 O s
124 -0.119306 6 N s 218 0.105212 10 O pz
184 -0.099734 9 C s 210 -0.099526 10 O s
191 -0.091686 9 C pz 187 -0.086990 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.403684D+00
MO Center= 3.3D-01, -3.1D-02, -4.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.383288 11 N s 246 0.255801 11 N s
97 0.234978 5 C s 151 -0.197742 7 N s
238 -0.140415 11 N s 6 -0.116327 1 O s
124 -0.110839 6 N s 215 -0.103049 10 O s
10 -0.099157 1 O s 237 -0.089087 11 N s
Vector 15 Occ=2.000000D+00 E=-1.319820D+00
MO Center= -2.0D-01, -3.9D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253513 2 N s 97 0.219308 5 C s
37 0.211503 2 N s 242 -0.205359 11 N s
60 -0.198203 3 O s 246 -0.177494 11 N s
64 -0.170260 3 O s 6 -0.169084 1 O s
41 -0.147249 2 N s 10 -0.144830 1 O s
Vector 16 Occ=2.000000D+00 E=-1.212412D+00
MO Center= -1.0D-01, 8.5D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308334 7 N s 155 0.268346 7 N s
124 -0.265907 6 N s 128 -0.257273 6 N s
33 0.190701 2 N s 37 0.136824 2 N s
41 -0.129516 2 N s 196 0.128981 9 C s
99 -0.127037 5 C py 132 0.123760 6 N s
Vector 17 Occ=2.000000D+00 E=-1.109527D+00
MO Center= 3.0D-01, 4.5D-01, -6.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.348811 7 N s 132 -0.277297 6 N s
188 -0.222815 9 C s 196 -0.189666 9 C s
244 -0.154408 11 N py 242 0.151013 11 N s
154 0.133456 7 N pz 192 -0.130981 9 C s
105 0.128447 5 C s 126 0.128478 6 N py
Vector 18 Occ=2.000000D+00 E=-1.088303D+00
MO Center= -1.5D-01, -2.8D-01, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.236549 5 C s 33 -0.173872 2 N s
36 -0.144682 2 N pz 60 0.142506 3 O s
245 0.137408 11 N pz 64 0.136581 3 O s
37 -0.132252 2 N s 63 0.127771 3 O pz
8 -0.126547 1 O py 155 0.118420 7 N s
Vector 19 Occ=2.000000D+00 E=-1.064196D+00
MO Center= -2.2D-01, -1.0D+00, 8.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220952 1 O py 35 -0.195533 2 N py
4 0.147844 1 O py 159 -0.137156 7 N s
63 0.130891 3 O pz 12 0.127948 1 O py
31 -0.128306 2 N py 275 -0.115366 13 H s
274 -0.099971 13 H s 245 0.097164 11 N pz
Vector 20 Occ=2.000000D+00 E=-1.013834D+00
MO Center= -1.9D-01, -3.0D-01, 6.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.203991 2 N pz 63 -0.195149 3 O pz
245 0.183397 11 N pz 100 -0.163451 5 C pz
188 -0.155921 9 C s 132 0.139438 6 N s
32 0.136142 2 N pz 59 -0.130694 3 O pz
159 -0.123281 7 N s 241 0.122957 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.840579D-01
MO Center= -1.4D-01, 5.0D-01, 6.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.182161 6 N pz 153 0.165656 7 N py
99 0.157203 5 C py 154 -0.140905 7 N pz
128 0.137424 6 N s 174 0.129315 8 H s
126 -0.125976 6 N py 123 0.125316 6 N pz
149 0.115587 7 N py 95 0.108401 5 C py
Vector 22 Occ=2.000000D+00 E=-9.649400D-01
MO Center= -2.9D-01, -2.7D-01, 7.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.200263 7 N s 34 0.196194 2 N px
10 0.154272 1 O s 35 0.138800 2 N py
37 -0.139338 2 N s 132 -0.131808 6 N s
30 0.129296 2 N px 98 0.128085 5 C px
38 0.123295 2 N px 7 0.122534 1 O px
Vector 23 Occ=2.000000D+00 E=-9.422721D-01
MO Center= 5.6D-01, 2.8D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.256347 11 N py 159 0.204847 7 N s
153 0.200408 7 N py 265 -0.186046 12 H s
190 -0.183011 9 C py 240 0.174571 11 N py
132 -0.152688 6 N s 149 0.133564 7 N py
264 -0.131753 12 H s 186 -0.124799 9 C py
Vector 24 Occ=2.000000D+00 E=-9.173764D-01
MO Center= -6.1D-04, 3.5D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186990 7 N px 125 0.152762 6 N px
10 -0.148379 1 O s 159 -0.141930 7 N s
7 -0.136773 1 O px 156 0.132157 7 N px
148 0.121009 7 N px 189 0.110621 9 C px
6 -0.102569 1 O s 34 -0.101888 2 N px
Vector 25 Occ=2.000000D+00 E=-8.572192D-01
MO Center= -7.8D-01, -4.3D-01, 1.8D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.286431 3 O py 64 0.287436 3 O s
159 0.286112 7 N s 132 -0.267604 6 N s
66 0.203263 3 O py 58 0.199533 3 O py
60 0.192421 3 O s 83 -0.142631 4 H s
8 0.117125 1 O py 9 -0.110150 1 O pz
Vector 26 Occ=2.000000D+00 E=-8.554380D-01
MO Center= 1.3D+00, 7.3D-01, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.430775 10 O s 215 0.292802 10 O s
218 -0.288331 10 O pz 188 -0.221264 9 C s
214 -0.208599 10 O pz 192 -0.181080 9 C s
191 0.167485 9 C pz 216 0.164023 10 O px
222 -0.149390 10 O pz 105 0.119037 5 C s
Vector 27 Occ=2.000000D+00 E=-8.217377D-01
MO Center= 3.7D-01, 1.4D-02, -4.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.171154 9 C px 216 0.170009 10 O px
7 0.159517 1 O px 10 0.149571 1 O s
220 0.131407 10 O px 11 0.119334 1 O px
185 0.114563 9 C px 61 -0.113955 3 O px
243 0.114490 11 N px 125 -0.113630 6 N px
Vector 28 Occ=2.000000D+00 E=-8.185087D-01
MO Center= -8.2D-02, -5.3D-01, 6.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.224234 1 O px 10 0.205178 1 O s
11 0.165484 1 O px 3 0.155311 1 O px
61 -0.138541 3 O px 6 0.132433 1 O s
152 0.130700 7 N px 125 0.122244 6 N px
243 -0.115747 11 N px 65 -0.115046 3 O px
Vector 29 Occ=2.000000D+00 E=-7.892580D-01
MO Center= -6.2D-02, 1.2D+00, -4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391422 6 N s 124 0.230377 6 N s
126 0.205700 6 N py 217 0.172683 10 O py
127 0.166308 6 N pz 125 -0.164944 6 N px
155 -0.154989 7 N s 130 0.151286 6 N py
122 0.139670 6 N py 221 0.130333 10 O py
Vector 30 Occ=2.000000D+00 E=-7.759283D-01
MO Center= 2.5D-01, 1.0D-01, -3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.186193 3 O px 243 -0.177175 11 N px
98 -0.167350 5 C px 216 0.163742 10 O px
65 0.160809 3 O px 247 -0.139096 11 N px
57 0.126510 3 O px 220 0.124315 10 O px
102 -0.115181 5 C px 239 -0.115490 11 N px
Vector 31 Occ=2.000000D+00 E=-7.675301D-01
MO Center= -2.9D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.381462 1 O pz 13 0.341827 1 O pz
5 0.262302 1 O pz 62 0.164719 3 O py
41 0.155547 2 N s 132 -0.155669 6 N s
159 0.149896 7 N s 7 -0.148682 1 O px
66 0.132801 3 O py 11 -0.130381 1 O px
Vector 32 Occ=2.000000D+00 E=-7.038406D-01
MO Center= 8.8D-01, 8.3D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.350125 10 O py 221 0.283104 10 O py
213 0.240912 10 O py 159 -0.185684 7 N s
128 -0.168391 6 N s 41 0.133484 2 N s
216 -0.127437 10 O px 127 -0.112442 6 N pz
154 0.103864 7 N pz 220 -0.098930 10 O px
Vector 33 Occ=2.000000D+00 E=-6.760702D-01
MO Center= -4.4D-02, -2.6D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.230099 3 O px 65 0.213556 3 O px
34 -0.194304 2 N px 243 0.185179 11 N px
247 0.168150 11 N px 38 -0.163708 2 N px
57 0.157883 3 O px 159 0.148212 7 N s
216 -0.143226 10 O px 30 -0.127879 2 N px
Vector 34 Occ=0.000000D+00 E=-5.657602D-01
MO Center= -1.6D-01, 7.0D-01, -2.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.233259 6 N px 156 -0.230255 7 N px
125 0.225158 6 N px 152 -0.218103 7 N px
34 -0.202999 2 N px 38 -0.191382 2 N px
121 0.148149 6 N px 148 -0.142320 7 N px
30 -0.133249 2 N px 158 -0.131061 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.121019D-01
MO Center= -7.9D-02, 2.7D-01, 1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.393171 5 C px 98 0.293530 5 C px
129 -0.281639 6 N px 104 0.266442 5 C pz
38 -0.258919 2 N px 41 0.244209 2 N s
125 -0.221915 6 N px 34 -0.197301 2 N px
94 0.186433 5 C px 68 -0.174865 3 O s
Vector 36 Occ=0.000000D+00 E=-3.688678D-01
MO Center= 7.9D-01, 4.7D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.492935 9 C px 189 0.324551 9 C px
195 0.260597 9 C pz 247 -0.256368 11 N px
220 -0.247840 10 O px 216 -0.211201 10 O px
185 0.207320 9 C px 102 0.192622 5 C px
191 0.185033 9 C pz 194 0.172102 9 C py
Vector 37 Occ=0.000000D+00 E=-3.589311D-01
MO Center= -5.1D-01, -1.6D+00, 8.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.015150 2 N s 14 -0.828874 1 O s
10 -0.596752 1 O s 276 0.487155 13 H s
37 0.481724 2 N s 43 -0.282615 2 N py
39 -0.278807 2 N py 6 -0.273523 1 O s
246 -0.217962 11 N s 275 0.215986 13 H s
Vector 38 Occ=0.000000D+00 E=-3.413059D-01
MO Center= -5.8D-01, -5.4D-01, 1.2D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.754768 3 O s 132 0.694496 6 N s
84 -0.507914 4 H s 64 0.442669 3 O s
41 -0.426019 2 N s 128 0.419244 6 N s
103 -0.278999 5 C py 44 -0.241244 2 N pz
60 0.237056 3 O s 162 -0.222841 7 N pz
Vector 39 Occ=0.000000D+00 E=-3.258035D-01
MO Center= 2.1D-01, 1.4D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.881743 2 N s 196 -0.795496 9 C s
155 0.569253 7 N s 246 0.570535 11 N s
37 0.566363 2 N s 132 0.534061 6 N s
192 -0.491899 9 C s 266 -0.368065 12 H s
14 -0.360149 1 O s 162 -0.334175 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.098266D-01
MO Center= -5.0D-01, -3.1D-01, 5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.052929 2 N s 37 0.837491 2 N s
105 -0.691624 5 C s 132 -0.625034 6 N s
175 0.451210 8 H s 155 -0.397068 7 N s
43 0.376515 2 N py 33 0.357940 2 N s
266 0.349792 12 H s 108 -0.341354 5 C pz
Vector 41 Occ=0.000000D+00 E=-2.924995D-01
MO Center= -2.4D-01, 8.5D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.246055 7 N s 132 1.220933 6 N s
175 0.670528 8 H s 84 0.599766 4 H s
105 -0.524265 5 C s 41 -0.506435 2 N s
68 -0.376825 3 O s 176 0.371215 8 H s
155 -0.352473 7 N s 196 0.338983 9 C s
Vector 42 Occ=0.000000D+00 E=-2.798454D-01
MO Center= 1.0D-02, -2.7D-01, -4.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.106792 6 N s 105 1.026207 5 C s
159 1.025229 7 N s 192 -0.552001 9 C s
266 -0.540579 12 H s 196 0.454226 9 C s
44 -0.447787 2 N pz 14 -0.434823 1 O s
41 0.418985 2 N s 37 0.388780 2 N s
Vector 43 Occ=0.000000D+00 E=-2.642928D-01
MO Center= -1.1D-01, -1.1D+00, 7.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.774300 6 N s 276 -0.672657 13 H s
84 0.662364 4 H s 196 -0.633399 9 C s
68 -0.501313 3 O s 14 0.455548 1 O s
266 0.449194 12 H s 267 0.443587 12 H s
246 -0.418184 11 N s 85 0.394739 4 H s
Vector 44 Occ=0.000000D+00 E=-2.453654D-01
MO Center= 2.8D-01, 1.8D-01, -7.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.790272 9 C s 105 -1.097594 5 C s
192 0.889502 9 C s 132 -0.862286 6 N s
108 0.730083 5 C pz 250 0.646511 11 N s
253 0.612852 11 N pz 162 0.583607 7 N pz
41 -0.518771 2 N s 199 0.423960 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.381806D-01
MO Center= 1.6D-01, 5.2D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.994414 9 C s 108 -0.873838 5 C pz
68 -0.793925 3 O s 105 -0.731353 5 C s
41 0.691071 2 N s 192 0.605087 9 C s
14 0.577455 1 O s 84 0.444631 4 H s
276 -0.410606 13 H s 43 0.379757 2 N py
Vector 46 Occ=0.000000D+00 E=-2.277863D-01
MO Center= 1.8D-01, 4.0D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.488370 6 N s 41 0.961524 2 N s
106 0.936865 5 C px 108 -0.927498 5 C pz
276 0.845063 13 H s 159 -0.785284 7 N s
162 -0.628434 7 N pz 223 -0.534787 10 O s
199 -0.459210 9 C pz 14 -0.453231 1 O s
Vector 47 Occ=0.000000D+00 E=-2.122208D-01
MO Center= 1.5D-01, -4.6D-01, 6.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.867400 2 N s 107 1.745386 5 C py
159 -1.475888 7 N s 196 -1.260219 9 C s
101 1.176934 5 C s 14 -1.081969 1 O s
135 -0.982351 6 N pz 108 -0.854329 5 C pz
134 0.831806 6 N py 68 -0.776880 3 O s
Vector 48 Occ=0.000000D+00 E=-1.932206D-01
MO Center= 2.8D-02, -8.1D-02, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.017007 6 N s 159 -6.695408 7 N s
162 -2.415936 7 N pz 135 -1.976605 6 N pz
107 -1.560269 5 C py 105 1.457413 5 C s
108 1.180588 5 C pz 14 -1.024893 1 O s
252 0.992362 11 N py 161 0.920656 7 N py
Vector 49 Occ=0.000000D+00 E=-1.892950D-01
MO Center= -2.0D-01, 6.7D-02, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.906993 5 C px 14 0.881291 1 O s
197 0.819902 9 C px 159 -0.757948 7 N s
43 0.671534 2 N py 160 0.672109 7 N px
68 -0.632279 3 O s 134 0.555513 6 N py
42 -0.512342 2 N px 105 0.506206 5 C s
Vector 50 Occ=0.000000D+00 E=-1.812523D-01
MO Center= -6.5D-02, 7.1D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.911518 6 N s 159 -2.454455 7 N s
105 1.290847 5 C s 253 -1.229623 11 N pz
107 -0.992100 5 C py 161 0.891530 7 N py
196 -0.745303 9 C s 160 0.712487 7 N px
44 -0.650809 2 N pz 162 -0.629237 7 N pz
Vector 51 Occ=0.000000D+00 E=-1.753411D-01
MO Center= -3.4D-02, 5.4D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.031476 6 N s 159 -2.783129 7 N s
108 -1.978328 5 C pz 41 1.749589 2 N s
250 -1.613939 11 N s 68 -1.492083 3 O s
105 1.015566 5 C s 199 0.961847 9 C pz
161 0.950290 7 N py 84 0.879382 4 H s
Vector 52 Occ=0.000000D+00 E=-1.620060D-01
MO Center= 6.8D-01, -3.6D-02, -1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.909870 9 C s 41 -3.311998 2 N s
108 2.256413 5 C pz 198 -1.728498 9 C py
68 1.555687 3 O s 101 -1.171718 5 C s
252 0.993619 11 N py 132 -0.858210 6 N s
161 0.835117 7 N py 106 -0.824181 5 C px
Vector 53 Occ=0.000000D+00 E=-1.553189D-01
MO Center= -2.0D-01, 2.0D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.870541 2 N s 108 -3.062775 5 C pz
159 2.981784 7 N s 68 -2.571193 3 O s
196 -2.343266 9 C s 106 1.931374 5 C px
132 -1.906575 6 N s 198 -1.290791 9 C py
135 1.205614 6 N pz 84 1.074716 4 H s
Vector 54 Occ=0.000000D+00 E=-1.511512D-01
MO Center= -1.4D-01, -1.1D+00, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.378848 2 N s 252 -2.006509 11 N py
196 1.813754 9 C s 14 -1.517022 1 O s
107 1.457508 5 C py 68 -1.372853 3 O s
44 1.239288 2 N pz 43 -1.231591 2 N py
159 1.021479 7 N s 250 -0.949539 11 N s
Vector 55 Occ=0.000000D+00 E=-1.415269D-01
MO Center= -3.8D-01, -1.7D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.769592 2 N s 196 -2.685632 9 C s
44 2.207586 2 N pz 68 -2.014182 3 O s
199 -1.729319 9 C pz 105 1.711962 5 C s
250 1.287215 11 N s 85 -1.225050 4 H s
43 -1.183197 2 N py 276 -1.077780 13 H s
Vector 56 Occ=0.000000D+00 E=-1.326265D-01
MO Center= -1.9D-01, -3.4D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.666104 7 N s 132 -6.479273 6 N s
68 3.289627 3 O s 41 -2.512193 2 N s
162 2.446819 7 N pz 135 2.427721 6 N pz
107 -2.244963 5 C py 42 2.016052 2 N px
43 -2.004318 2 N py 44 -1.986902 2 N pz
Vector 57 Occ=0.000000D+00 E=-1.215768D-01
MO Center= -3.9D-01, 6.9D-01, 2.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.166294 5 C py 196 -2.114466 9 C s
176 -1.913875 8 H s 250 1.719332 11 N s
161 1.574187 7 N py 134 -1.488207 6 N py
42 1.418969 2 N px 267 1.365623 12 H s
41 1.225563 2 N s 106 -1.176438 5 C px
Vector 58 Occ=0.000000D+00 E=-1.197731D-01
MO Center= 3.1D-01, -4.9D-01, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.860655 9 C s 105 -2.988535 5 C s
250 -2.206705 11 N s 267 -1.939809 12 H s
134 -1.865696 6 N py 159 1.707095 7 N s
68 1.451467 3 O s 84 -1.235075 4 H s
14 -1.154026 1 O s 162 1.130067 7 N pz
Vector 59 Occ=0.000000D+00 E=-1.125228D-01
MO Center= 7.7D-01, 2.5D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.904985 5 C s 196 -4.264860 9 C s
108 -3.738749 5 C pz 14 2.536657 1 O s
267 -2.484857 12 H s 43 2.455690 2 N py
199 -2.359207 9 C pz 197 2.075680 9 C px
106 1.995070 5 C px 250 -1.568348 11 N s
Vector 60 Occ=0.000000D+00 E=-1.100515D-01
MO Center= -1.1D-02, 4.2D-01, -7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.430520 12 H s 250 -2.065951 11 N s
196 -1.938767 9 C s 105 -1.539960 5 C s
133 1.514432 6 N px 132 1.409484 6 N s
134 -1.367516 6 N py 14 -1.119658 1 O s
135 -1.055591 6 N pz 176 0.978719 8 H s
Vector 61 Occ=0.000000D+00 E=-1.040017D-01
MO Center= 1.8D-01, 9.0D-01, -1.1D+00, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.204629 9 C s 159 -8.081280 7 N s
132 6.805567 6 N s 105 -6.120855 5 C s
108 5.823612 5 C pz 199 4.732168 9 C pz
41 -4.406947 2 N s 107 -2.838900 5 C py
106 -2.702437 5 C px 135 -2.306573 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.976099D-02
MO Center= -4.8D-01, 5.2D-02, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.689675 5 C s 196 -4.231816 9 C s
250 -2.858355 11 N s 199 -2.027224 9 C pz
41 -1.866751 2 N s 108 -1.752261 5 C pz
134 1.689248 6 N py 135 -1.634650 6 N pz
197 1.481064 9 C px 277 1.317396 13 H s
Vector 63 Occ=0.000000D+00 E=-8.871143D-02
MO Center= -1.1D-01, 6.9D-01, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.726831 9 C s 105 -5.942746 5 C s
108 4.574422 5 C pz 41 -4.460252 2 N s
107 -4.074248 5 C py 199 3.074451 9 C pz
160 -2.849533 7 N px 132 -2.516871 6 N s
252 2.422402 11 N py 176 -2.292000 8 H s
Vector 64 Occ=0.000000D+00 E=-8.268018D-02
MO Center= -6.6D-01, -1.0D+00, 8.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.967596 6 N s 43 -5.495104 2 N py
107 5.185331 5 C py 159 -5.145910 7 N s
41 4.689247 2 N s 196 -4.249810 9 C s
162 -3.389972 7 N pz 14 -3.059697 1 O s
250 2.900961 11 N s 135 -1.793895 6 N pz
Vector 65 Occ=0.000000D+00 E=-7.683943D-02
MO Center= -7.0D-02, -9.2D-02, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.590094 2 N py 132 -3.599296 6 N s
159 2.821240 7 N s 106 2.789220 5 C px
14 2.639116 1 O s 196 2.237612 9 C s
251 -2.050633 11 N px 108 1.828301 5 C pz
68 -1.772660 3 O s 42 -1.757576 2 N px
Vector 66 Occ=0.000000D+00 E=-5.980291D-02
MO Center= 3.0D-01, -7.7D-01, -2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.429837 7 N s 132 -6.433629 6 N s
105 -5.753979 5 C s 196 4.078042 9 C s
135 3.710688 6 N pz 108 3.288367 5 C pz
107 -3.146282 5 C py 267 -2.344209 12 H s
160 -2.219165 7 N px 198 -1.968479 9 C py
Vector 67 Occ=0.000000D+00 E=-5.677552D-02
MO Center= 4.5D-02, -2.0D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.795372 9 C s 41 -7.321559 2 N s
159 -7.088498 7 N s 250 -7.088326 11 N s
105 4.749951 5 C s 101 2.926653 5 C s
132 2.591739 6 N s 198 -2.264175 9 C py
252 -2.124844 11 N py 161 2.065526 7 N py
Vector 68 Occ=0.000000D+00 E=-5.425073D-02
MO Center= 6.4D-01, -8.8D-01, 6.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.757932 5 C s 41 -6.980116 2 N s
159 -5.841306 7 N s 44 -5.091381 2 N pz
68 4.752409 3 O s 253 -4.551657 11 N pz
132 4.385801 6 N s 250 -3.647950 11 N s
196 -3.196885 9 C s 43 -2.901761 2 N py
Vector 69 Occ=0.000000D+00 E=-4.377046D-02
MO Center= 1.2D-01, 1.7D-01, -1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.033925 5 C s 196 -6.172521 9 C s
41 -5.181063 2 N s 132 4.693203 6 N s
161 3.286773 7 N py 175 -2.903411 8 H s
253 -2.771991 11 N pz 162 -2.607322 7 N pz
267 -2.138705 12 H s 251 2.085014 11 N px
Vector 70 Occ=0.000000D+00 E=-3.519205D-02
MO Center= -2.2D-01, -3.2D-01, 7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.786346 7 N s 132 -11.633258 6 N s
135 5.449687 6 N pz 250 -4.358235 11 N s
134 -4.181254 6 N py 43 -3.595796 2 N py
162 3.445305 7 N pz 44 -3.356871 2 N pz
133 -2.845060 6 N px 106 2.662788 5 C px
Vector 71 Occ=0.000000D+00 E=-3.312673D-02
MO Center= -4.2D-01, -1.3D-01, 4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.965286 5 C s 196 -6.379838 9 C s
108 -2.980014 5 C pz 42 2.723849 2 N px
253 -2.169794 11 N pz 44 2.013652 2 N pz
14 -1.989623 1 O s 69 -1.799790 3 O px
198 1.786268 9 C py 133 1.748925 6 N px
Vector 72 Occ=0.000000D+00 E=-2.594921D-02
MO Center= 3.5D-02, -1.1D-01, 8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.185849 2 N s 250 -9.303907 11 N s
105 -8.081218 5 C s 196 5.026979 9 C s
108 -4.928602 5 C pz 44 -4.703283 2 N pz
107 3.663054 5 C py 132 -3.364452 6 N s
14 -3.321305 1 O s 42 2.899228 2 N px
Vector 73 Occ=0.000000D+00 E=-1.931452D-02
MO Center= 6.3D-01, 3.2D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.428965 2 N s 132 -10.091120 6 N s
198 5.762457 9 C py 108 -5.435395 5 C pz
250 4.963615 11 N s 252 -4.962117 11 N py
162 4.628097 7 N pz 107 4.347429 5 C py
266 -4.180858 12 H s 196 -3.486526 9 C s
Vector 74 Occ=0.000000D+00 E=-1.442419D-03
MO Center= -2.6D-01, -1.6D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.080778 9 C s 108 -8.752299 5 C pz
105 8.335171 5 C s 159 7.198561 7 N s
44 6.857543 2 N pz 106 6.014553 5 C px
68 -4.680848 3 O s 250 -4.702362 11 N s
42 -4.513869 2 N px 135 4.270237 6 N pz
Vector 75 Occ=0.000000D+00 E= 5.652783D-03
MO Center= -2.2D-01, 2.5D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -12.009087 5 C pz 250 -11.791065 11 N s
105 11.558344 5 C s 196 -9.540730 9 C s
41 8.867604 2 N s 106 7.895016 5 C px
43 6.314900 2 N py 68 -6.242269 3 O s
42 -4.857205 2 N px 44 4.825533 2 N pz
Vector 76 Occ=0.000000D+00 E= 1.559671D-02
MO Center= 2.2D-02, -6.0D-01, 6.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.277279 7 N s 132 -17.200532 6 N s
135 6.999850 6 N pz 276 -6.195171 13 H s
162 6.032640 7 N pz 42 5.873538 2 N px
250 -5.561993 11 N s 15 -4.631511 1 O px
68 4.404508 3 O s 134 -4.245117 6 N py
Vector 77 Occ=0.000000D+00 E= 2.591013D-02
MO Center= 1.0D+00, 5.0D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.294211 7 N s 132 -8.268666 6 N s
41 -6.505421 2 N s 135 5.079051 6 N pz
160 -2.871973 7 N px 197 2.819125 9 C px
134 -2.757169 6 N py 162 2.567056 7 N pz
107 -2.464345 5 C py 68 2.449673 3 O s
Vector 78 Occ=0.000000D+00 E= 2.698453D-02
MO Center= 2.5D-01, 7.2D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.648090 6 N s 196 25.131209 9 C s
41 -20.608563 2 N s 105 -18.171514 5 C s
159 -17.298851 7 N s 108 16.520857 5 C pz
107 -11.210660 5 C py 106 -6.102888 5 C px
135 -5.551549 6 N pz 199 5.109985 9 C pz
Vector 79 Occ=0.000000D+00 E= 3.867973D-02
MO Center= 1.0D-01, 2.1D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -5.083367 11 N py 134 -4.912883 6 N py
107 4.682094 5 C py 266 -4.657178 12 H s
159 3.964431 7 N s 43 -3.893848 2 N py
108 -3.003556 5 C pz 192 2.478705 9 C s
250 2.490461 11 N s 135 2.433312 6 N pz
Vector 80 Occ=0.000000D+00 E= 5.150777D-02
MO Center= -2.8D-01, 6.3D-01, -4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.066278 7 N s 132 36.683050 6 N s
41 17.944842 2 N s 196 -13.880761 9 C s
105 11.291743 5 C s 108 -10.813599 5 C pz
162 -10.832304 7 N pz 135 -10.141022 6 N pz
250 -6.312671 11 N s 160 5.938520 7 N px
Vector 81 Occ=0.000000D+00 E= 6.981833D-02
MO Center= -2.1D-02, 5.7D-01, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.485185 7 N s 132 -10.790913 6 N s
161 -6.066800 7 N py 223 -5.936356 10 O s
252 -5.044749 11 N py 68 4.300177 3 O s
135 4.239024 6 N pz 44 -4.105315 2 N pz
43 3.753426 2 N py 70 -3.724978 3 O py
Vector 82 Occ=0.000000D+00 E= 7.569346D-02
MO Center= 4.1D-01, 1.2D+00, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.899850 7 N s 132 -14.343390 6 N s
250 -10.152731 11 N s 161 -8.561372 7 N py
162 6.523624 7 N pz 44 -5.086169 2 N pz
68 4.753727 3 O s 175 4.267167 8 H s
252 -4.266043 11 N py 135 3.633877 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.379490D-02
MO Center= 7.3D-01, 6.9D-01, -1.4D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.029619 6 N s 159 -20.566524 7 N s
196 13.375163 9 C s 105 -12.170576 5 C s
41 -10.332120 2 N s 199 6.631826 9 C pz
14 6.160593 1 O s 108 6.142302 5 C pz
162 -5.886552 7 N pz 161 5.201021 7 N py
Vector 84 Occ=0.000000D+00 E= 8.677706D-02
MO Center= 1.2D+00, 2.5D-01, -2.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -22.962298 7 N s 132 21.628307 6 N s
105 -18.725278 5 C s 196 17.781930 9 C s
199 8.611273 9 C pz 108 8.400025 5 C pz
135 -6.588709 6 N pz 107 -6.540599 5 C py
134 5.669351 6 N py 162 -5.042678 7 N pz
Vector 85 Occ=0.000000D+00 E= 9.216152D-02
MO Center= 4.6D-01, -6.4D-02, -6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 20.985700 5 C s 196 -20.666954 9 C s
43 12.182918 2 N py 68 -11.565554 3 O s
132 -11.619126 6 N s 14 10.688695 1 O s
108 -10.249072 5 C pz 42 -7.341448 2 N px
159 7.314472 7 N s 199 -7.218929 9 C pz
Vector 86 Occ=0.000000D+00 E= 9.558493D-02
MO Center= -4.7D-02, -5.9D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.306653 2 N s 14 -12.078196 1 O s
68 -10.771179 3 O s 105 -10.595176 5 C s
196 8.057168 9 C s 252 -6.851853 11 N py
132 5.303385 6 N s 84 5.156915 4 H s
70 4.906002 3 O py 44 4.588577 2 N pz
Vector 87 Occ=0.000000D+00 E= 1.145251D-01
MO Center= -2.0D-02, 3.5D-02, -3.9D-03, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.157942 6 N s 41 9.457937 2 N s
68 -9.192001 3 O s 159 7.586824 7 N s
14 -4.240661 1 O s 44 3.987554 2 N pz
135 3.882539 6 N pz 250 3.364938 11 N s
162 3.007544 7 N pz 160 -2.277524 7 N px
Vector 88 Occ=0.000000D+00 E= 1.393934D-01
MO Center= -1.5D-01, 1.7D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 53.824897 7 N s 132 -44.890554 6 N s
135 21.619639 6 N pz 134 -15.081264 6 N py
162 14.371228 7 N pz 14 -14.064212 1 O s
196 -12.559441 9 C s 43 -11.715936 2 N py
68 9.596265 3 O s 105 9.641250 5 C s
Vector 89 Occ=0.000000D+00 E= 1.603480D-01
MO Center= 2.9D-01, 5.6D-01, -6.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.629087 7 N s 132 14.421633 6 N s
196 8.379635 9 C s 105 -6.171062 5 C s
175 5.243067 8 H s 223 -3.873054 10 O s
68 3.138467 3 O s 108 3.021123 5 C pz
84 -2.967541 4 H s 192 2.875881 9 C s
Vector 90 Occ=0.000000D+00 E= 1.692873D-01
MO Center= -6.5D-01, -5.5D-01, 1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.718758 7 N s 132 -26.968243 6 N s
68 -15.583494 3 O s 135 10.749076 6 N pz
14 9.646890 1 O s 41 8.384894 2 N s
162 7.317606 7 N pz 43 6.874812 2 N py
276 -4.856348 13 H s 134 -4.746976 6 N py
Vector 91 Occ=0.000000D+00 E= 2.065474D-01
MO Center= -4.7D-01, -1.2D+00, 8.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.069883 7 N s 132 -16.252305 6 N s
135 7.379978 6 N pz 43 5.718398 2 N py
68 -5.481709 3 O s 14 5.396375 1 O s
250 -4.374314 11 N s 162 4.163297 7 N pz
196 -3.606343 9 C s 71 3.365693 3 O pz
Vector 92 Occ=0.000000D+00 E= 2.170943D-01
MO Center= -4.6D-01, -1.0D+00, 1.1D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.669955 7 N s 132 -18.047175 6 N s
135 9.453007 6 N pz 84 -6.986764 4 H s
134 -6.009193 6 N py 162 6.032461 7 N pz
276 -4.126959 13 H s 133 -3.823311 6 N px
250 3.654695 11 N s 71 3.613093 3 O pz
Vector 93 Occ=0.000000D+00 E= 2.443458D-01
MO Center= -3.0D-01, -8.0D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.626604 2 N s 196 -10.189816 9 C s
108 -8.668543 5 C pz 105 8.244585 5 C s
14 -7.671635 1 O s 43 -7.281585 2 N py
250 -6.137261 11 N s 44 5.499290 2 N pz
84 -4.391712 4 H s 159 3.902210 7 N s
Vector 94 Occ=0.000000D+00 E= 2.572321D-01
MO Center= -9.7D-02, -4.2D-01, 4.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.120390 7 N s 41 -11.753606 2 N s
132 -10.184039 6 N s 68 8.006880 3 O s
105 6.532247 5 C s 135 6.244707 6 N pz
196 -5.213100 9 C s 162 4.919424 7 N pz
134 -4.839599 6 N py 103 -4.199862 5 C py
Vector 95 Occ=0.000000D+00 E= 2.603627D-01
MO Center= -1.3D-01, 1.6D-02, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.636354 3 O s 44 -9.820768 2 N pz
250 -9.499223 11 N s 196 8.196337 9 C s
41 -7.955301 2 N s 43 -7.945426 2 N py
14 -7.021977 1 O s 42 6.521218 2 N px
108 4.794525 5 C pz 175 3.803060 8 H s
Vector 96 Occ=0.000000D+00 E= 2.680815D-01
MO Center= 3.0D-01, 9.3D-01, -1.2D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.623660 6 N s 159 -11.602271 7 N s
135 -5.469441 6 N pz 175 -4.842268 8 H s
161 4.814441 7 N py 196 4.528504 9 C s
162 -4.160326 7 N pz 108 3.874962 5 C pz
41 -3.630137 2 N s 105 -3.426791 5 C s
Vector 97 Occ=0.000000D+00 E= 2.788096D-01
MO Center= 3.0D-01, 1.0D-01, -3.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.566642 6 N s 159 -9.704119 7 N s
105 -7.904670 5 C s 196 6.351269 9 C s
108 6.242801 5 C pz 250 4.413445 11 N s
135 -3.744474 6 N pz 43 -3.607189 2 N py
106 -3.392879 5 C px 276 -3.388290 13 H s
Vector 98 Occ=0.000000D+00 E= 2.847329D-01
MO Center= 5.1D-01, 3.7D-01, -9.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.697873 7 N s 250 -10.628023 11 N s
132 -8.068747 6 N s 175 -7.182666 8 H s
266 6.861047 12 H s 105 6.810124 5 C s
161 6.672035 7 N py 135 4.213167 6 N pz
252 3.505490 11 N py 246 -3.335403 11 N s
Vector 99 Occ=0.000000D+00 E= 2.933043D-01
MO Center= 4.0D-01, -1.4D-01, -6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.394524 7 N s 132 7.782722 6 N s
68 5.560972 3 O s 196 5.466625 9 C s
44 -4.800905 2 N pz 108 3.866059 5 C pz
105 -3.720458 5 C s 43 -3.599260 2 N py
14 -2.988319 1 O s 42 2.974392 2 N px
Vector 100 Occ=0.000000D+00 E= 3.247388D-01
MO Center= 1.0D-01, -2.3D-02, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.297967 2 N s 159 -9.803310 7 N s
108 -9.131730 5 C pz 196 -8.876021 9 C s
68 -8.026961 3 O s 105 4.968038 5 C s
132 4.917344 6 N s 107 4.329351 5 C py
252 -3.988648 11 N py 266 -3.989756 12 H s
Vector 101 Occ=0.000000D+00 E= 3.356367D-01
MO Center= 2.8D-01, 5.6D-01, -6.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.368977 5 C s 132 -3.227099 6 N s
251 2.492871 11 N px 159 2.228984 7 N s
160 -2.140037 7 N px 42 2.102401 2 N px
68 2.094290 3 O s 41 -1.976312 2 N s
266 -1.750100 12 H s 253 -1.696176 11 N pz
Vector 102 Occ=0.000000D+00 E= 3.371514D-01
MO Center= -2.7D-01, -1.3D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.251189 7 N s 132 -5.823009 6 N s
101 4.971631 5 C s 105 -4.354037 5 C s
135 3.900397 6 N pz 103 -3.851378 5 C py
162 3.843360 7 N pz 134 -3.318418 6 N py
249 -3.072634 11 N pz 196 3.028705 9 C s
Vector 103 Occ=0.000000D+00 E= 3.432234D-01
MO Center= -2.3D-01, 6.0D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.370307 2 N s 42 -3.304812 2 N px
43 2.965700 2 N py 68 -2.957911 3 O s
105 -2.703463 5 C s 104 -2.445368 5 C pz
106 2.441862 5 C px 102 2.350190 5 C px
14 1.806530 1 O s 251 -1.509477 11 N px
Vector 104 Occ=0.000000D+00 E= 3.648093D-01
MO Center= 7.9D-02, 1.2D-01, 3.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.299404 2 N s 159 10.789945 7 N s
108 -7.587360 5 C pz 250 -7.283607 11 N s
101 -6.770209 5 C s 196 -6.193312 9 C s
194 -4.600068 9 C py 132 -4.366189 6 N s
192 4.305808 9 C s 68 -3.480172 3 O s
Vector 105 Occ=0.000000D+00 E= 3.836647D-01
MO Center= -1.5D-01, 5.0D-01, -7.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.642399 11 N s 159 -6.250143 7 N s
132 6.026693 6 N s 105 -4.300600 5 C s
162 -3.678608 7 N pz 106 -3.283648 5 C px
246 3.211559 11 N s 108 3.159804 5 C pz
101 -2.908729 5 C s 135 -2.481846 6 N pz
Vector 106 Occ=0.000000D+00 E= 3.919227D-01
MO Center= -1.9D-01, -4.3D-01, 6.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.765515 5 C s 105 6.723997 5 C s
43 -6.544015 2 N py 41 6.231699 2 N s
196 -6.185405 9 C s 14 -6.055978 1 O s
159 4.485531 7 N s 107 3.359769 5 C py
266 -3.087216 12 H s 132 -2.893806 6 N s
Vector 107 Occ=0.000000D+00 E= 3.969309D-01
MO Center= -4.6D-01, -4.6D-02, 6.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.068035 7 N s 41 -7.815677 2 N s
132 -7.589636 6 N s 135 6.261219 6 N pz
43 -6.141794 2 N py 250 5.978285 11 N s
68 5.688727 3 O s 134 -5.399131 6 N py
104 5.105315 5 C pz 108 3.889125 5 C pz
Vector 108 Occ=0.000000D+00 E= 4.213438D-01
MO Center= 3.0D-01, -1.3D-02, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.158606 5 C s 196 -4.450985 9 C s
68 -2.981188 3 O s 108 -2.716324 5 C pz
44 2.571301 2 N pz 253 -1.914408 11 N pz
101 1.800859 5 C s 195 1.603635 9 C pz
197 1.592913 9 C px 106 1.576420 5 C px
Vector 109 Occ=0.000000D+00 E= 4.277587D-01
MO Center= -1.7D-01, 4.8D-01, 3.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.748752 2 N s 132 -8.332310 6 N s
161 -7.388510 7 N py 252 -6.546672 11 N py
250 -5.768655 11 N s 105 -5.720372 5 C s
175 5.341955 8 H s 104 -5.062523 5 C pz
128 -4.807064 6 N s 155 4.803191 7 N s
Vector 110 Occ=0.000000D+00 E= 4.303103D-01
MO Center= -1.9D-01, 2.4D-01, 9.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.713915 7 N s 132 -17.160092 6 N s
105 16.580852 5 C s 196 -11.718962 9 C s
101 9.961696 5 C s 108 -7.519797 5 C pz
135 7.136940 6 N pz 41 -6.979425 2 N s
250 -4.170382 11 N s 223 3.594032 10 O s
Vector 111 Occ=0.000000D+00 E= 4.478878D-01
MO Center= -8.4D-02, 1.9D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.118909 5 C s 196 -10.116335 9 C s
108 -5.991863 5 C pz 159 5.897324 7 N s
223 5.455724 10 O s 250 -4.984803 11 N s
44 4.867641 2 N pz 42 -4.787764 2 N px
101 4.692936 5 C s 106 4.601392 5 C px
Vector 112 Occ=0.000000D+00 E= 4.527709D-01
MO Center= -1.3D-01, 4.7D-01, 4.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.110252 6 N s 159 -5.976393 7 N s
103 -5.747523 5 C py 223 5.758041 10 O s
192 -5.271839 9 C s 196 -5.188184 9 C s
44 4.391805 2 N pz 14 -4.319781 1 O s
104 4.159838 5 C pz 68 -4.125109 3 O s
Vector 113 Occ=0.000000D+00 E= 4.724890D-01
MO Center= -9.2D-03, -5.5D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.811586 2 N s 192 7.237154 9 C s
101 6.407797 5 C s 250 -5.895712 11 N s
108 -5.598463 5 C pz 14 -5.029339 1 O s
132 -4.979603 6 N s 105 4.691318 5 C s
159 4.022193 7 N s 68 -3.822647 3 O s
Vector 114 Occ=0.000000D+00 E= 4.763799D-01
MO Center= 3.1D-01, 6.7D-02, -5.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.792347 6 N s 159 -15.195479 7 N s
196 11.649626 9 C s 192 8.507875 9 C s
41 -7.684767 2 N s 223 -7.082038 10 O s
135 -7.025248 6 N pz 101 6.521649 5 C s
108 5.957050 5 C pz 195 -4.609055 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.111060D-01
MO Center= -2.8D-01, -1.9D-01, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.843985 2 N s 132 -5.533645 6 N s
14 -4.462911 1 O s 192 4.131050 9 C s
108 -4.068194 5 C pz 196 -3.709468 9 C s
159 3.680717 7 N s 105 3.475555 5 C s
101 3.434750 5 C s 250 -3.328594 11 N s
Vector 116 Occ=0.000000D+00 E= 5.246937D-01
MO Center= 2.7D-02, 8.3D-01, -5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.910984 6 N s 159 -11.465369 7 N s
223 -7.642285 10 O s 195 -5.361570 9 C pz
250 4.927802 11 N s 135 -4.734726 6 N pz
162 -4.603258 7 N pz 105 -4.280659 5 C s
134 3.550437 6 N py 108 3.270239 5 C pz
Vector 117 Occ=0.000000D+00 E= 5.301816D-01
MO Center= 9.3D-02, 1.9D-01, -4.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.397378 6 N s 159 -12.059862 7 N s
196 5.160463 9 C s 105 -4.715427 5 C s
192 4.389417 9 C s 194 3.159050 9 C py
162 -2.656564 7 N pz 223 -2.657736 10 O s
161 2.627276 7 N py 155 -1.990084 7 N s
Vector 118 Occ=0.000000D+00 E= 5.447546D-01
MO Center= 3.4D-01, 2.5D-01, -5.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.350001 7 N s 41 -8.094570 2 N s
192 -7.614030 9 C s 250 7.029149 11 N s
132 -6.372137 6 N s 196 -6.081910 9 C s
161 -4.604903 7 N py 157 -4.258005 7 N py
195 -3.757765 9 C pz 14 3.620307 1 O s
Vector 119 Occ=0.000000D+00 E= 5.522394D-01
MO Center= 4.0D-01, 3.2D-01, -7.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.505892 6 N s 159 -5.251758 7 N s
162 -1.619822 7 N pz 135 -1.552000 6 N pz
102 1.347264 5 C px 196 1.249317 9 C s
247 -1.112807 11 N px 134 1.094052 6 N py
250 -1.081896 11 N s 105 -0.951896 5 C s
Vector 120 Occ=0.000000D+00 E= 5.784612D-01
MO Center= 1.5D-01, -3.8D-01, -2.4D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.163045 7 N s 132 13.424042 6 N s
101 -5.675118 5 C s 155 5.348506 7 N s
37 4.112695 2 N s 162 -4.072173 7 N pz
135 -3.939701 6 N pz 246 3.903684 11 N s
41 2.919684 2 N s 250 -2.744760 11 N s
Vector 121 Occ=0.000000D+00 E= 5.812994D-01
MO Center= 3.6D-02, -1.2D+00, 7.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.289463 11 N s 105 3.139536 5 C s
192 3.100646 9 C s 159 -2.792017 7 N s
10 -2.474365 1 O s 275 2.171750 13 H s
11 2.056746 1 O px 155 1.878767 7 N s
248 -1.874180 11 N py 161 1.842247 7 N py
Vector 122 Occ=0.000000D+00 E= 6.230477D-01
MO Center= 1.3D-01, -2.1D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.176687 5 C s 132 -8.829069 6 N s
196 -8.267757 9 C s 246 5.523592 11 N s
104 4.400810 5 C pz 192 -4.083331 9 C s
101 3.887855 5 C s 44 3.811249 2 N pz
159 3.677386 7 N s 250 3.416257 11 N s
Vector 123 Occ=0.000000D+00 E= 6.442098D-01
MO Center= -3.5D-01, 4.2D-01, 4.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.041113 6 N s 159 -11.675057 7 N s
68 -7.501060 3 O s 43 6.038646 2 N py
103 -5.865990 5 C py 135 -5.097193 6 N pz
250 -4.829025 11 N s 14 4.799986 1 O s
107 -4.645956 5 C py 161 -4.572564 7 N py
Vector 124 Occ=0.000000D+00 E= 6.568742D-01
MO Center= 1.8D-01, 4.4D-01, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.248786 2 N s 159 5.230648 7 N s
250 -5.187475 11 N s 132 -4.800098 6 N s
252 -4.640741 11 N py 266 -4.244643 12 H s
103 4.068987 5 C py 248 -4.072893 11 N py
155 -3.530695 7 N s 161 -3.519023 7 N py
Vector 125 Occ=0.000000D+00 E= 6.767483D-01
MO Center= 4.2D-01, 1.9D-01, -8.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.884533 6 N s 159 -5.734078 7 N s
41 -4.913983 2 N s 196 4.293541 9 C s
192 3.228008 9 C s 108 2.821571 5 C pz
105 -2.733788 5 C s 68 2.701899 3 O s
101 -2.049399 5 C s 43 -2.028370 2 N py
Vector 126 Occ=0.000000D+00 E= 6.913001D-01
MO Center= -2.3D-01, -7.7D-02, 5.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.864855 6 N s 159 -9.625720 7 N s
196 7.862891 9 C s 105 -5.200469 5 C s
192 4.848028 9 C s 101 -3.813154 5 C s
41 -3.435853 2 N s 250 -3.373633 11 N s
128 3.182384 6 N s 155 -3.184168 7 N s
Vector 127 Occ=0.000000D+00 E= 7.049950D-01
MO Center= -5.8D-01, -1.8D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.302723 7 N s 132 -9.402032 6 N s
41 -5.849139 2 N s 14 -4.866154 1 O s
246 -4.792280 11 N s 101 4.667519 5 C s
196 4.584300 9 C s 135 4.305980 6 N pz
192 4.232443 9 C s 68 3.990072 3 O s
Vector 128 Occ=0.000000D+00 E= 7.065270D-01
MO Center= 1.3D-01, -1.5D-01, -1.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.480108 11 N s 101 6.871754 5 C s
196 4.623970 9 C s 161 4.147029 7 N py
68 -4.058258 3 O s 175 -3.538470 8 H s
155 3.079315 7 N s 40 2.741500 2 N pz
105 -2.571329 5 C s 104 -2.518557 5 C pz
Vector 129 Occ=0.000000D+00 E= 7.224526D-01
MO Center= -6.0D-01, -3.1D-01, 1.6D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.615359 7 N s 14 6.340405 1 O s
132 5.689320 6 N s 192 -4.074753 9 C s
43 3.709520 2 N py 39 3.664361 2 N py
195 -3.101918 9 C pz 155 2.906781 7 N s
68 -2.516026 3 O s 223 -2.473692 10 O s
Vector 130 Occ=0.000000D+00 E= 7.499818D-01
MO Center= 1.3D-01, -1.2D-02, -6.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.002228 7 N s 132 -11.651460 6 N s
161 -5.925199 7 N py 101 5.683468 5 C s
250 -4.499542 11 N s 162 4.352493 7 N pz
155 -4.036777 7 N s 135 3.551446 6 N pz
107 -3.215354 5 C py 252 -3.181979 11 N py
Vector 131 Occ=0.000000D+00 E= 7.588359D-01
MO Center= 5.5D-02, 2.8D-01, 9.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.914919 6 N s 159 -7.912114 7 N s
68 3.561162 3 O s 14 -2.942127 1 O s
135 -2.652243 6 N pz 64 2.191013 3 O s
39 -2.112890 2 N py 192 1.989245 9 C s
250 -1.901196 11 N s 12 -1.755556 1 O py
Vector 132 Occ=0.000000D+00 E= 7.691774D-01
MO Center= -2.5D-01, 1.9D-01, 3.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.450244 7 N s 132 -10.564391 6 N s
135 4.512924 6 N pz 162 3.189913 7 N pz
101 3.016871 5 C s 134 -3.021592 6 N py
68 -2.956933 3 O s 64 -2.752595 3 O s
37 2.261908 2 N s 160 -2.051261 7 N px
Vector 133 Occ=0.000000D+00 E= 7.990032D-01
MO Center= -1.4D-01, -4.1D-01, 5.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.778247 7 N s 41 -4.340307 2 N s
135 4.158033 6 N pz 192 3.796453 9 C s
134 -3.484540 6 N py 39 3.371597 2 N py
132 -3.297897 6 N s 223 -2.945772 10 O s
103 -2.818108 5 C py 246 -2.725927 11 N s
Vector 134 Occ=0.000000D+00 E= 8.028296D-01
MO Center= 1.0D+00, 3.2D-01, -1.9D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.326635 6 N s 159 -3.098454 7 N s
14 -2.694043 1 O s 43 -1.690676 2 N py
105 -1.610964 5 C s 220 -1.506512 10 O px
41 1.446899 2 N s 107 1.387257 5 C py
198 -1.390808 9 C py 196 1.294600 9 C s
Vector 135 Occ=0.000000D+00 E= 8.186126D-01
MO Center= 1.0D+00, 1.9D-01, -1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.526220 7 N s 132 10.015733 6 N s
192 9.811864 9 C s 41 5.998498 2 N s
223 -5.178845 10 O s 219 -4.351362 10 O s
105 4.305996 5 C s 135 -4.300094 6 N pz
68 -3.557665 3 O s 246 -3.406606 11 N s
Vector 136 Occ=0.000000D+00 E= 8.322684D-01
MO Center= 4.7D-01, 1.9D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.836549 6 N s 159 -12.753851 7 N s
105 -7.191217 5 C s 196 7.103121 9 C s
101 4.583340 5 C s 14 -4.325295 1 O s
192 -4.120278 9 C s 43 -4.051709 2 N py
199 3.627329 9 C pz 135 -3.498756 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.432930D-01
MO Center= 2.6D-01, -1.4D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.250409 6 N s 159 -6.305608 7 N s
101 4.272444 5 C s 196 3.890977 9 C s
37 -3.838871 2 N s 41 -3.835239 2 N s
250 -2.992301 11 N s 105 -2.704027 5 C s
107 -2.513745 5 C py 108 2.339404 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.565879D-01
MO Center= 6.3D-02, 2.9D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.079944 7 N s 37 4.006651 2 N s
101 -3.494847 5 C s 132 -3.508379 6 N s
250 3.119021 11 N s 105 -2.929861 5 C s
196 2.417429 9 C s 246 2.212206 11 N s
68 -1.714187 3 O s 135 1.616240 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.605858D-01
MO Center= 5.2D-01, 8.4D-02, -6.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.636449 7 N s 132 -12.227789 6 N s
101 -7.785583 5 C s 135 4.867177 6 N pz
246 4.728154 11 N s 44 -3.772010 2 N pz
68 3.555642 3 O s 162 3.542141 7 N pz
14 3.246556 1 O s 37 2.978608 2 N s
Vector 140 Occ=0.000000D+00 E= 8.914539D-01
MO Center= -1.7D-01, -1.1D-01, 5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.310738 3 O s 37 -5.616881 2 N s
105 5.327552 5 C s 41 -4.640295 2 N s
196 -3.887358 9 C s 246 -3.863597 11 N s
155 -3.844121 7 N s 192 3.480476 9 C s
195 3.123950 9 C pz 101 3.014621 5 C s
Vector 141 Occ=0.000000D+00 E= 9.117115D-01
MO Center= 6.9D-03, 7.8D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.811466 6 N s 159 -10.562536 7 N s
128 -7.502728 6 N s 196 6.762763 9 C s
155 6.509598 7 N s 103 6.371728 5 C py
105 -6.154580 5 C s 41 -5.519097 2 N s
192 -4.911724 9 C s 108 4.755281 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.458537D-01
MO Center= 2.4D-02, -5.1D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.751186 5 C pz 246 4.949682 11 N s
101 -4.839304 5 C s 249 4.280745 11 N pz
43 -4.111059 2 N py 102 -3.817875 5 C px
250 3.690848 11 N s 37 -3.603093 2 N s
14 -3.278992 1 O s 159 2.871660 7 N s
Vector 143 Occ=0.000000D+00 E= 9.795851D-01
MO Center= -2.6D-02, -2.4D-01, 9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.340505 5 C s 192 -6.320116 9 C s
41 -4.686852 2 N s 37 -4.116965 2 N s
105 2.760703 5 C s 128 2.683395 6 N s
249 -2.524563 11 N pz 103 -2.434043 5 C py
158 -2.381249 7 N pz 156 2.214282 7 N px
Vector 144 Occ=0.000000D+00 E= 9.951976D-01
MO Center= 4.0D-01, -4.6D-01, -5.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.121872 9 C s 101 8.051297 5 C s
249 -6.974785 11 N pz 194 5.539988 9 C py
159 5.095877 7 N s 132 -4.896994 6 N s
41 -3.391055 2 N s 195 -3.184447 9 C pz
247 3.178771 11 N px 253 -2.991649 11 N pz
Vector 145 Occ=0.000000D+00 E= 1.018544D+00
MO Center= 1.3D-01, 4.5D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -4.555377 7 N py 128 4.183075 6 N s
175 3.168348 8 H s 132 -3.074441 6 N s
252 -3.050204 11 N py 246 -3.012024 11 N s
155 -2.951609 7 N s 194 -2.862474 9 C py
158 -2.802286 7 N pz 159 2.631264 7 N s
Vector 146 Occ=0.000000D+00 E= 1.027125D+00
MO Center= -1.3D-01, -5.8D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.250906 2 N s 104 -4.760131 5 C pz
37 4.298232 2 N s 192 3.570014 9 C s
246 -3.380322 11 N s 276 -3.068305 13 H s
158 3.004343 7 N pz 250 -2.768635 11 N s
128 -2.637857 6 N s 10 2.236204 1 O s
Vector 147 Occ=0.000000D+00 E= 1.042674D+00
MO Center= -6.1D-03, 1.3D-01, -1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.294088 7 N s 128 3.200954 6 N s
132 -2.811408 6 N s 196 -2.452208 9 C s
155 -2.336871 7 N s 103 -2.186850 5 C py
84 -1.992128 4 H s 104 1.924953 5 C pz
108 -1.913163 5 C pz 44 1.860662 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.056140D+00
MO Center= 1.1D-01, 4.7D-01, -4.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.204092 7 N s 128 7.486666 6 N s
132 -6.823426 6 N s 158 -5.950341 7 N pz
192 -5.032796 9 C s 246 -4.687642 11 N s
266 3.970196 12 H s 194 -3.626910 9 C py
156 3.466182 7 N px 250 -3.475177 11 N s
Vector 149 Occ=0.000000D+00 E= 1.076668D+00
MO Center= -3.8D-01, -5.0D-01, 1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.091573 5 C s 159 8.415265 7 N s
37 -6.492762 2 N s 132 -6.316240 6 N s
84 -4.864909 4 H s 68 4.731466 3 O s
192 -4.365178 9 C s 105 3.878328 5 C s
196 -3.724212 9 C s 135 3.474470 6 N pz
Vector 150 Occ=0.000000D+00 E= 1.082939D+00
MO Center= 1.8D-01, 4.2D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.704555 7 N s 101 7.063951 5 C s
105 6.222383 5 C s 246 -5.387084 11 N s
250 -5.293689 11 N s 196 -4.829711 9 C s
132 -4.508656 6 N s 108 -4.137843 5 C pz
37 -3.793423 2 N s 155 3.766675 7 N s
Vector 151 Occ=0.000000D+00 E= 1.148486D+00
MO Center= -5.1D-02, -1.3D-02, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.823590 6 N s 14 4.176874 1 O s
159 -4.047904 7 N s 155 2.730245 7 N s
135 -2.080090 6 N pz 276 -2.019530 13 H s
175 -1.952395 8 H s 248 -1.949967 11 N py
41 -1.928484 2 N s 162 -1.906464 7 N pz
Vector 152 Occ=0.000000D+00 E= 1.168110D+00
MO Center= 2.5D-01, 6.1D-01, -7.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.423789 1 O s 132 4.421254 6 N s
68 -3.860588 3 O s 175 -3.463658 8 H s
43 3.414225 2 N py 159 -3.237659 7 N s
219 -2.833761 10 O s 155 2.614015 7 N s
161 2.334836 7 N py 250 2.235827 11 N s
Vector 153 Occ=0.000000D+00 E= 1.188615D+00
MO Center= 3.0D-02, 2.8D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.443705 5 C s 68 4.311137 3 O s
194 -4.169585 9 C py 248 -3.597675 11 N py
249 3.475001 11 N pz 103 3.204832 5 C py
39 -2.783011 2 N py 250 -2.787353 11 N s
192 2.586398 9 C s 40 -2.458329 2 N pz
Vector 154 Occ=0.000000D+00 E= 1.238508D+00
MO Center= -2.6D-03, -3.4D-01, 7.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.713234 2 N s 14 -7.348695 1 O s
68 -7.098784 3 O s 108 -5.178040 5 C pz
196 -4.932661 9 C s 132 -3.708000 6 N s
159 3.495899 7 N s 248 -3.446895 11 N py
44 3.289175 2 N pz 246 -3.280020 11 N s
Vector 155 Occ=0.000000D+00 E= 1.241351D+00
MO Center= 2.6D-01, -9.4D-02, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.929355 2 N s 159 6.854185 7 N s
132 -6.048329 6 N s 14 -4.960205 1 O s
68 -4.623877 3 O s 108 -3.261712 5 C pz
196 -3.262493 9 C s 252 -2.798646 11 N py
266 -2.798276 12 H s 246 -2.635321 11 N s
Vector 156 Occ=0.000000D+00 E= 1.277227D+00
MO Center= 7.1D-02, 2.5D-02, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.291503 9 C s 14 -3.837319 1 O s
157 3.602787 7 N py 248 -3.505922 11 N py
155 -2.774456 7 N s 43 -2.733476 2 N py
175 -2.733971 8 H s 161 2.718767 7 N py
219 -2.526310 10 O s 246 -2.383902 11 N s
Vector 157 Occ=0.000000D+00 E= 1.293721D+00
MO Center= -3.2D-01, -1.1D-01, 6.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.132008 3 O s 14 -8.414543 1 O s
43 -5.904420 2 N py 64 -3.529631 3 O s
155 -3.464817 7 N s 42 3.447540 2 N px
44 -3.392253 2 N pz 157 3.042930 7 N py
195 2.458533 9 C pz 10 2.428554 1 O s
Vector 158 Occ=0.000000D+00 E= 1.310384D+00
MO Center= 2.0D-01, -4.5D-02, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.498848 2 N s 104 -5.576425 5 C pz
192 4.707263 9 C s 105 -3.758813 5 C s
37 2.872076 2 N s 40 -2.874286 2 N pz
219 -2.883714 10 O s 103 2.823420 5 C py
102 2.586550 5 C px 196 2.467857 9 C s
Vector 159 Occ=0.000000D+00 E= 1.317299D+00
MO Center= -4.3D-01, -2.9D-01, 1.0D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.026346 2 N s 159 6.287011 7 N s
132 -6.152756 6 N s 68 -5.731538 3 O s
64 4.930855 3 O s 108 -3.785462 5 C pz
135 3.785407 6 N pz 157 3.510026 7 N py
196 -3.470126 9 C s 103 3.262747 5 C py
Vector 160 Occ=0.000000D+00 E= 1.335727D+00
MO Center= -2.3D-01, 1.9D-02, 5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.486989 7 N s 132 -7.886608 6 N s
14 7.254389 1 O s 196 -6.605423 9 C s
105 6.023102 5 C s 68 -5.007024 3 O s
103 3.595016 5 C py 108 -3.429581 5 C pz
246 3.245598 11 N s 64 3.204490 3 O s
Vector 161 Occ=0.000000D+00 E= 1.341899D+00
MO Center= -7.2D-03, -1.3D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.283149 6 N s 192 5.080895 9 C s
68 3.974051 3 O s 159 -3.949410 7 N s
14 -3.435644 1 O s 37 3.375004 2 N s
219 -3.313077 10 O s 64 -2.810481 3 O s
246 -2.158291 11 N s 43 -2.094547 2 N py
Vector 162 Occ=0.000000D+00 E= 1.348608D+00
MO Center= -1.7D-01, -2.4D-01, 5.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.826249 9 C s 37 4.484959 2 N s
219 -3.735438 10 O s 104 -3.404101 5 C pz
132 2.192020 6 N s 39 2.048663 2 N py
195 -2.018078 9 C pz 159 -1.938525 7 N s
101 -1.910750 5 C s 64 -1.657654 3 O s
Vector 163 Occ=0.000000D+00 E= 1.376672D+00
MO Center= -2.0D-01, -6.4D-01, 7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.180133 5 C s 68 -6.208551 3 O s
105 5.456262 5 C s 37 -4.704928 2 N s
246 -4.373528 11 N s 44 4.085414 2 N pz
195 4.031214 9 C pz 103 -3.885501 5 C py
219 3.700125 10 O s 43 3.667017 2 N py
Vector 164 Occ=0.000000D+00 E= 1.403692D+00
MO Center= 4.1D-02, 1.1D-01, 8.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.961652 9 C s 128 -7.103612 6 N s
219 -6.241520 10 O s 101 4.763785 5 C s
41 4.515610 2 N s 195 -4.048438 9 C pz
158 4.000698 7 N pz 68 -3.493693 3 O s
157 -3.384765 7 N py 14 -3.286544 1 O s
Vector 165 Occ=0.000000D+00 E= 1.406569D+00
MO Center= 4.4D-01, 6.3D-02, -6.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.388273 5 C s 246 -5.321299 11 N s
159 4.966665 7 N s 250 -4.858705 11 N s
105 4.508969 5 C s 132 -4.492694 6 N s
248 -3.967803 11 N py 249 -3.912585 11 N pz
37 -3.661262 2 N s 247 3.599034 11 N px
Vector 166 Occ=0.000000D+00 E= 1.438782D+00
MO Center= -2.6D-01, -1.5D-01, 6.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.814119 2 N s 101 -12.499750 5 C s
104 -7.634822 5 C pz 132 6.346670 6 N s
159 -6.263972 7 N s 39 4.858625 2 N py
102 4.495607 5 C px 14 4.387928 1 O s
40 -3.935042 2 N pz 105 -3.917993 5 C s
Vector 167 Occ=0.000000D+00 E= 1.508909D+00
MO Center= 5.3D-01, 4.1D-01, -1.0D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.533771 2 N s 68 -2.930374 3 O s
196 -2.620793 9 C s 195 2.365674 9 C pz
105 2.325317 5 C s 128 -2.162467 6 N s
132 -2.157568 6 N s 108 -1.987394 5 C pz
101 1.930533 5 C s 155 1.816762 7 N s
Vector 168 Occ=0.000000D+00 E= 1.525545D+00
MO Center= 1.5D-01, 2.9D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.289428 6 N s 155 -6.812490 7 N s
41 -6.623074 2 N s 37 -5.787397 2 N s
246 -4.822029 11 N s 265 4.708380 12 H s
159 4.531966 7 N s 103 -4.426701 5 C py
248 4.066161 11 N py 131 -3.695597 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.592747D+00
MO Center= -1.2D-01, 5.2D-01, 7.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.269559 5 C s 128 -8.894772 6 N s
246 -5.761376 11 N s 192 4.332415 9 C s
103 3.758004 5 C py 41 -3.670413 2 N s
130 2.902709 6 N py 219 -2.775653 10 O s
132 -2.729918 6 N s 104 -2.679478 5 C pz
Vector 170 Occ=0.000000D+00 E= 1.617403D+00
MO Center= 4.0D-01, 2.4D-01, -7.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.285684 6 N s 246 -10.255545 11 N s
192 9.559146 9 C s 159 -9.242083 7 N s
101 7.047547 5 C s 103 -5.104506 5 C py
37 -4.358496 2 N s 155 -4.222311 7 N s
195 4.190830 9 C pz 135 -2.757269 6 N pz
Vector 171 Occ=0.000000D+00 E= 1.640963D+00
MO Center= -2.6D-02, 3.1D-01, -5.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.999432 7 N s 159 -14.498856 7 N s
132 11.314841 6 N s 128 -10.806971 6 N s
192 -6.630529 9 C s 195 -6.077764 9 C pz
246 5.274821 11 N s 131 5.191877 6 N pz
135 -4.841800 6 N pz 158 4.817218 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.656217D+00
MO Center= 2.0D-01, 7.9D-02, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.326241 11 N s 132 -7.939033 6 N s
159 7.839542 7 N s 192 -5.997218 9 C s
155 -3.597988 7 N s 105 -2.982752 5 C s
162 2.965146 7 N pz 250 2.855275 11 N s
161 -2.805916 7 N py 104 2.689167 5 C pz
Vector 173 Occ=0.000000D+00 E= 1.661163D+00
MO Center= -2.9D-01, -4.8D-01, 8.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.731380 6 N s 155 -8.646734 7 N s
101 -5.131238 5 C s 159 4.680525 7 N s
103 -2.954421 5 C py 131 -2.802338 6 N pz
195 2.717773 9 C pz 132 -2.519567 6 N s
246 2.377841 11 N s 265 -1.924737 12 H s
Vector 174 Occ=0.000000D+00 E= 1.735899D+00
MO Center= 1.5D-01, 8.6D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.647471 11 N s 192 -4.894153 9 C s
174 4.239946 8 H s 195 -4.154477 9 C pz
161 -3.761576 7 N py 101 -3.503112 5 C s
157 -3.462867 7 N py 196 -3.427508 9 C s
155 -3.407583 7 N s 175 2.947878 8 H s
Vector 175 Occ=0.000000D+00 E= 1.775592D+00
MO Center= 6.7D-01, 2.4D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.597970 6 N s 159 -1.466518 7 N s
10 1.298040 1 O s 155 -1.140125 7 N s
207 1.124957 9 C d 0 43 -1.098725 2 N py
220 1.059993 10 O px 41 1.043356 2 N s
37 -1.036223 2 N s 11 -0.909108 1 O px
Vector 176 Occ=0.000000D+00 E= 1.798487D+00
MO Center= -7.0D-02, -6.3D-01, 5.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.794125 2 N s 10 3.216351 1 O s
275 -2.570646 13 H s 11 -2.038919 1 O px
101 -1.575891 5 C s 108 -1.424618 5 C pz
250 -1.377403 11 N s 104 -1.216092 5 C pz
247 1.173563 11 N px 102 1.158542 5 C px
Vector 177 Occ=0.000000D+00 E= 1.847573D+00
MO Center= 1.3D-01, 3.3D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.863085 2 N s 103 4.687835 5 C py
174 -4.190658 8 H s 104 -3.758077 5 C pz
155 3.721675 7 N s 37 3.420489 2 N s
40 -2.960716 2 N pz 108 -2.754293 5 C pz
107 2.423895 5 C py 157 2.346425 7 N py
Vector 178 Occ=0.000000D+00 E= 1.860302D+00
MO Center= -7.0D-02, -4.0D-01, 5.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.196582 5 C s 128 -4.498678 6 N s
250 -4.281175 11 N s 41 -3.531997 2 N s
105 3.441803 5 C s 265 -3.298011 12 H s
10 -3.207320 1 O s 275 2.920125 13 H s
83 -2.894798 4 H s 248 -2.334267 11 N py
Vector 179 Occ=0.000000D+00 E= 1.921972D+00
MO Center= -6.5D-02, -9.2D-01, 5.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.061510 13 H s 10 -3.983825 1 O s
265 3.759622 12 H s 246 -3.311726 11 N s
250 2.745241 11 N s 41 -2.651649 2 N s
11 2.318296 1 O px 108 2.240391 5 C pz
101 -2.211848 5 C s 37 2.175379 2 N s
Vector 180 Occ=0.000000D+00 E= 1.960284D+00
MO Center= -5.3D-01, -8.5D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.262138 3 O s 83 -5.629185 4 H s
39 -4.913308 2 N py 104 3.787881 5 C pz
66 -3.246621 3 O py 250 3.219496 11 N s
10 -3.010977 1 O s 12 -2.996308 1 O py
132 -2.864438 6 N s 102 -2.627253 5 C px
Vector 181 Occ=0.000000D+00 E= 1.996946D+00
MO Center= -4.1D-01, -8.9D-01, 1.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.483887 1 O s 37 -4.858946 2 N s
132 -4.611488 6 N s 83 -4.161615 4 H s
39 4.117395 2 N py 159 4.047701 7 N s
64 3.353137 3 O s 196 -2.631584 9 C s
41 2.348709 2 N s 68 -2.265112 3 O s
Vector 182 Occ=0.000000D+00 E= 2.049901D+00
MO Center= -6.5D-01, -6.1D-01, 1.7D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.302518 3 O s 37 -5.475895 2 N s
132 -5.087524 6 N s 159 5.088151 7 N s
41 3.524597 2 N s 128 -2.905134 6 N s
40 -2.793407 2 N pz 67 -2.663939 3 O pz
101 2.620058 5 C s 275 2.329360 13 H s
Vector 183 Occ=0.000000D+00 E= 2.130522D+00
MO Center= -1.4D-01, -6.4D-01, 6.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.003977 2 N s 41 -4.043642 2 N s
64 -3.952650 3 O s 10 -3.294572 1 O s
132 -3.165015 6 N s 159 2.986982 7 N s
101 -2.918078 5 C s 196 2.561397 9 C s
66 2.208455 3 O py 83 2.074733 4 H s
Vector 184 Occ=0.000000D+00 E= 2.175775D+00
MO Center= 3.7D-01, 2.2D-01, -6.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.549694 2 N s 37 -4.002191 2 N s
64 2.710462 3 O s 159 -1.929622 7 N s
68 -1.917855 3 O s 206 -1.869196 9 C d -1
196 -1.814473 9 C s 108 -1.645024 5 C pz
66 -1.587650 3 O py 14 -1.572962 1 O s
Vector 185 Occ=0.000000D+00 E= 2.218058D+00
MO Center= -1.9D-01, -2.9D-01, 5.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.906364 9 C s 155 3.475996 7 N s
132 3.109672 6 N s 41 -3.002966 2 N s
219 -2.964464 10 O s 68 2.889757 3 O s
105 -2.591778 5 C s 195 -2.549515 9 C pz
37 2.390088 2 N s 223 -2.342612 10 O s
Vector 186 Occ=0.000000D+00 E= 2.280809D+00
MO Center= 1.3D+00, 6.6D-01, -2.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.736741 10 O s 192 9.545598 9 C s
195 -4.986753 9 C pz 222 -4.775771 10 O pz
223 -4.629658 10 O s 159 -4.124293 7 N s
132 3.532860 6 N s 104 -3.269519 5 C pz
128 -2.972580 6 N s 193 2.551635 9 C px
Vector 187 Occ=0.000000D+00 E= 2.375319D+00
MO Center= 1.8D-01, 1.2D-01, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.633931 7 N s 132 -1.369962 6 N s
98 -1.249316 5 C px 68 -1.094905 3 O s
42 -1.087732 2 N px 41 1.011121 2 N s
196 -1.000274 9 C s 106 0.981335 5 C px
189 -0.911827 9 C px 94 0.856315 5 C px
Vector 188 Occ=0.000000D+00 E= 2.408369D+00
MO Center= -5.6D-01, -7.8D-01, 1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.430833 2 N s 68 -4.089668 3 O s
108 -3.064942 5 C pz 196 -2.457474 9 C s
43 2.418175 2 N py 44 1.751800 2 N pz
14 1.644128 1 O s 64 1.629534 3 O s
106 1.589956 5 C px 42 -1.404184 2 N px
Vector 189 Occ=0.000000D+00 E= 2.416343D+00
MO Center= -2.8D-01, -1.2D+00, 5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.631915 2 N s 14 -3.199442 1 O s
159 2.827050 7 N s 250 -2.563012 11 N s
43 -2.496558 2 N py 275 2.082317 13 H s
192 2.013340 9 C s 39 1.693801 2 N py
276 -1.630321 13 H s 155 -1.547375 7 N s
Vector 190 Occ=0.000000D+00 E= 2.458189D+00
MO Center= -1.6D-01, -3.3D-01, 4.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.965649 2 N s 68 -3.741346 3 O s
108 -3.072767 5 C pz 44 2.566782 2 N pz
250 -2.142524 11 N s 196 -2.058225 9 C s
14 -1.805275 1 O s 159 1.744692 7 N s
128 1.668654 6 N s 37 1.657421 2 N s
Vector 191 Occ=0.000000D+00 E= 2.594985D+00
MO Center= 4.2D-01, 6.2D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.478071 12 H s 248 4.123509 11 N py
101 -4.010610 5 C s 174 -3.781934 8 H s
159 -3.681883 7 N s 105 -3.598451 5 C s
157 3.494184 7 N py 132 3.422831 6 N s
250 2.963813 11 N s 37 2.020248 2 N s
Vector 192 Occ=0.000000D+00 E= 2.767276D+00
MO Center= 2.4D-01, 9.4D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.863761 7 N s 132 -7.908450 6 N s
250 6.429388 11 N s 192 -5.880163 9 C s
246 4.987026 11 N s 174 4.501213 8 H s
157 -4.166820 7 N py 41 -3.593461 2 N s
101 -3.279945 5 C s 248 3.250137 11 N py
Vector 193 Occ=0.000000D+00 E= 2.837352D+00
MO Center= 4.5D-01, 3.4D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.618169 3 O s 250 1.547740 11 N s
41 -1.449704 2 N s 105 -1.302671 5 C s
108 1.259122 5 C pz 196 1.119711 9 C s
43 -0.987322 2 N py 128 -0.864900 6 N s
44 -0.835446 2 N pz 42 0.822921 2 N px
Vector 194 Occ=0.000000D+00 E= 2.855504D+00
MO Center= 3.2D-01, 2.6D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.456465 7 N s 155 -2.015831 7 N s
128 1.873839 6 N s 192 -1.763860 9 C s
246 1.515011 11 N s 132 -1.283976 6 N s
219 1.234824 10 O s 105 1.138623 5 C s
196 -1.067937 9 C s 104 1.029594 5 C pz
Vector 195 Occ=0.000000D+00 E= 2.876405D+00
MO Center= 5.0D-01, 4.1D-01, -9.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.589470 11 N s 246 -3.065287 11 N s
159 -2.476505 7 N s 192 2.423215 9 C s
132 2.306507 6 N s 41 -2.285139 2 N s
265 1.856975 12 H s 219 -1.772610 10 O s
155 1.720956 7 N s 105 -1.682054 5 C s
Vector 196 Occ=0.000000D+00 E= 2.907590D+00
MO Center= 3.4D-01, 1.4D-01, -5.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.155045 11 N s 192 -1.067751 9 C s
159 -1.014840 7 N s 155 -1.007991 7 N s
68 0.998309 3 O s 132 1.000049 6 N s
37 -0.869010 2 N s 64 0.784269 3 O s
128 0.709566 6 N s 275 -0.698670 13 H s
Vector 197 Occ=0.000000D+00 E= 2.937380D+00
MO Center= 3.2D-01, -1.1D-02, -4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.059670 5 C s 128 -2.677814 6 N s
37 -2.254913 2 N s 155 2.042067 7 N s
41 2.029754 2 N s 250 1.883482 11 N s
246 -1.824571 11 N s 105 -1.627917 5 C s
223 -1.470671 10 O s 39 -1.344215 2 N py
Vector 198 Occ=0.000000D+00 E= 3.005835D+00
MO Center= 2.7D-01, 6.3D-01, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.666597 7 N s 128 4.338796 6 N s
103 -2.996010 5 C py 132 2.328980 6 N s
37 -2.292132 2 N s 130 -2.078549 6 N py
249 -1.922931 11 N pz 190 1.866018 9 C py
99 -1.852254 5 C py 194 1.488492 9 C py
Vector 199 Occ=0.000000D+00 E= 3.009855D+00
MO Center= 5.0D-01, 3.5D-01, -9.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -0.836974 5 C py 40 0.831016 2 N pz
155 -0.802968 7 N s 104 0.750323 5 C pz
159 0.733351 7 N s 128 0.710965 6 N s
202 0.695527 9 C d 0 207 -0.663684 9 C d 0
41 -0.572562 2 N s 64 -0.567815 3 O s
Vector 200 Occ=0.000000D+00 E= 3.088211D+00
MO Center= 5.8D-01, 4.6D-01, -1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.274571 7 N s 250 -2.173110 11 N s
194 -2.019423 9 C py 157 -1.869912 7 N py
206 -1.745878 9 C d -1 161 -1.495169 7 N py
41 1.355130 2 N s 198 -1.299531 9 C py
174 1.207789 8 H s 252 -1.087842 11 N py
Vector 201 Occ=0.000000D+00 E= 3.116360D+00
MO Center= 3.0D-01, -2.3D-02, -3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.231026 6 N s 159 -3.849804 7 N s
101 -2.965948 5 C s 128 2.812049 6 N s
250 2.371866 11 N s 265 2.312601 12 H s
37 -2.252821 2 N s 248 2.103230 11 N py
192 -2.031590 9 C s 135 -1.882354 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.136692D+00
MO Center= 3.3D-01, 1.7D-01, -5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.077501 5 C s 192 -4.210395 9 C s
249 -3.537725 11 N pz 41 -3.469099 2 N s
246 -2.296109 11 N s 104 -2.163324 5 C pz
196 1.874761 9 C s 247 1.729805 11 N px
159 -1.651312 7 N s 195 -1.641805 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.184823D+00
MO Center= -4.6D-02, 1.6D+00, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.919047 7 N px 101 0.837231 5 C s
148 -0.741644 7 N px 246 -0.699336 11 N s
37 0.692063 2 N s 41 -0.690872 2 N s
249 -0.622808 11 N pz 104 -0.553730 5 C pz
250 -0.538065 11 N s 68 0.529999 3 O s
Vector 204 Occ=0.000000D+00 E= 3.220278D+00
MO Center= -1.0D-02, 2.0D-01, -1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.103852 11 N s 159 -2.989736 7 N s
37 -2.657705 2 N s 104 2.505318 5 C pz
132 2.481143 6 N s 248 2.377067 11 N py
250 2.268911 11 N s 101 -2.081170 5 C s
105 -1.733109 5 C s 115 -1.626138 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.263620D+00
MO Center= 1.0D-01, 1.3D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.204233 6 N s 248 4.196408 11 N py
250 4.108018 11 N s 101 -3.920147 5 C s
159 -3.771847 7 N s 105 -3.231049 5 C s
37 3.091488 2 N s 195 -3.003996 9 C pz
41 -2.908988 2 N s 155 2.676651 7 N s
Vector 206 Occ=0.000000D+00 E= 3.305694D+00
MO Center= 3.2D-01, -7.9D-02, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.410198 11 N s 219 -3.272234 10 O s
37 -3.157460 2 N s 191 -2.241053 9 C pz
195 -2.230308 9 C pz 41 1.955078 2 N s
100 1.522978 5 C pz 248 1.518289 11 N py
39 -1.448503 2 N py 104 1.404225 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.335167D+00
MO Center= 6.5D-01, -4.6D-01, -7.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.188693 11 N s 219 -1.888858 10 O s
195 -1.687405 9 C pz 248 1.399732 11 N py
250 1.267391 11 N s 191 -1.180896 9 C pz
155 1.113782 7 N s 37 -1.055690 2 N s
132 0.935459 6 N s 222 -0.844525 10 O pz
Vector 208 Occ=0.000000D+00 E= 3.354291D+00
MO Center= -9.7D-01, -1.1D+00, 2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.845387 7 N s 132 -3.451004 6 N s
135 1.610232 6 N pz 40 -0.972019 2 N pz
134 -0.972237 6 N py 68 0.900467 3 O s
86 0.843549 4 H px 103 0.842015 5 C py
162 0.838886 7 N pz 64 0.692232 3 O s
Vector 209 Occ=0.000000D+00 E= 3.391643D+00
MO Center= -5.1D-01, -1.2D+00, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.435640 5 C s 105 1.244195 5 C s
39 -1.140896 2 N py 37 -1.112213 2 N s
196 -1.010821 9 C s 104 0.903795 5 C pz
159 -0.892769 7 N s 44 0.875140 2 N pz
34 0.827515 2 N px 68 -0.769787 3 O s
Vector 210 Occ=0.000000D+00 E= 3.407293D+00
MO Center= -6.8D-01, -8.0D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.981527 7 N s 132 -2.542414 6 N s
43 1.140407 2 N py 42 -1.031649 2 N px
135 1.020939 6 N pz 41 -0.915980 2 N s
246 -0.858546 11 N s 68 -0.771962 3 O s
280 0.760005 13 H pz 253 0.647012 11 N pz
Vector 211 Occ=0.000000D+00 E= 3.439416D+00
MO Center= -3.3D-01, 7.1D-01, 2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.858651 7 N s 39 0.850817 2 N py
125 -0.824327 6 N px 246 -0.705706 11 N s
34 -0.652385 2 N px 132 -0.654555 6 N s
121 0.603855 6 N px 133 -0.563693 6 N px
37 0.541444 2 N s 42 -0.522938 2 N px
Vector 212 Occ=0.000000D+00 E= 3.495242D+00
MO Center= 2.4D-01, 8.6D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.363194 6 N s 175 -2.025624 8 H s
192 1.996368 9 C s 159 -1.925901 7 N s
161 1.839339 7 N py 266 1.444049 12 H s
157 1.405139 7 N py 252 1.353901 11 N py
219 -1.196169 10 O s 162 -1.098256 7 N pz
Vector 213 Occ=0.000000D+00 E= 3.539226D+00
MO Center= -6.0D-01, -1.7D+00, 8.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.619498 2 N py 105 1.314973 5 C s
68 -1.297635 3 O s 132 -1.105215 6 N s
44 1.016373 2 N pz 196 -1.013446 9 C s
159 0.976902 7 N s 108 -0.802822 5 C pz
278 0.776152 13 H px 104 0.669627 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.560094D+00
MO Center= -1.1D-01, -6.6D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.511136 7 N s 132 -1.990344 6 N s
249 1.688194 11 N pz 104 1.465540 5 C pz
219 1.428227 10 O s 155 -1.314062 7 N s
37 -1.284354 2 N s 115 -1.278733 5 C d -1
247 -1.226571 11 N px 41 1.189138 2 N s
Vector 215 Occ=0.000000D+00 E= 3.573701D+00
MO Center= 2.8D-02, 1.0D+00, -5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.886227 7 N s 132 1.727981 6 N s
249 -1.064482 11 N pz 104 -0.997966 5 C pz
37 0.944297 2 N s 192 0.854785 9 C s
196 0.855285 9 C s 68 0.825723 3 O s
102 0.818091 5 C px 152 -0.805773 7 N px
Vector 216 Occ=0.000000D+00 E= 3.625963D+00
MO Center= 6.3D-01, -4.1D-01, -7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.412017 6 N s 159 -1.378925 7 N s
247 1.160456 11 N px 243 -0.789549 11 N px
105 -0.730668 5 C s 14 -0.693830 1 O s
268 0.664912 12 H px 249 0.648270 11 N pz
239 0.606457 11 N px 196 0.546881 9 C s
Vector 217 Occ=0.000000D+00 E= 3.636911D+00
MO Center= -2.7D-01, -2.8D-02, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.106952 2 N s 132 2.977707 6 N s
192 2.902345 9 C s 246 -2.704301 11 N s
41 2.331602 2 N s 105 -2.154665 5 C s
159 -1.995111 7 N s 104 -1.787996 5 C pz
196 1.787774 9 C s 252 -1.591364 11 N py
Vector 218 Occ=0.000000D+00 E= 3.682972D+00
MO Center= -1.8D-01, -4.1D-01, 5.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.961053 5 C s 155 -2.712383 7 N s
266 -1.965278 12 H s 192 1.937310 9 C s
37 -1.721565 2 N s 250 1.494798 11 N s
128 1.473298 6 N s 84 1.258427 4 H s
41 -1.008908 2 N s 157 0.970696 7 N py
Vector 219 Occ=0.000000D+00 E= 3.729097D+00
MO Center= -1.2D-01, 2.4D-01, -4.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.922627 2 N s 159 -3.843450 7 N s
101 -3.673052 5 C s 196 2.952092 9 C s
105 -2.930468 5 C s 104 -2.639371 5 C pz
132 2.388046 6 N s 249 -1.771539 11 N pz
246 -1.724871 11 N s 41 1.710694 2 N s
Vector 220 Occ=0.000000D+00 E= 3.747653D+00
MO Center= -4.7D-01, -7.1D-01, 8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.545958 11 N s 192 -2.729883 9 C s
101 -2.476123 5 C s 155 2.383962 7 N s
276 -1.782322 13 H s 157 -1.597399 7 N py
128 -1.440972 6 N s 195 -1.418046 9 C pz
84 1.206497 4 H s 14 1.144324 1 O s
Vector 221 Occ=0.000000D+00 E= 3.781061D+00
MO Center= -9.5D-01, -1.2D+00, 2.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.563332 7 N s 101 4.056968 5 C s
132 -3.193508 6 N s 68 2.961951 3 O s
84 -2.853369 4 H s 105 2.615634 5 C s
37 -2.392922 2 N s 39 -2.057077 2 N py
135 1.996437 6 N pz 276 -1.926768 13 H s
Vector 222 Occ=0.000000D+00 E= 3.829048D+00
MO Center= 7.6D-01, -3.2D-01, -9.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.765075 9 C s 159 -4.052807 7 N s
132 3.775235 6 N s 196 2.607586 9 C s
248 -2.278229 11 N py 105 -2.047816 5 C s
128 -1.882377 6 N s 249 1.700318 11 N pz
157 1.575281 7 N py 161 1.553709 7 N py
Vector 223 Occ=0.000000D+00 E= 3.851188D+00
MO Center= 1.8D-01, 9.0D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.716994 5 C s 159 4.483449 7 N s
132 -4.017118 6 N s 192 3.324587 9 C s
105 2.813336 5 C s 246 -2.581888 11 N s
250 -2.381135 11 N s 158 2.094664 7 N pz
249 -2.078863 11 N pz 247 1.720915 11 N px
Vector 224 Occ=0.000000D+00 E= 3.916092D+00
MO Center= -4.3D-01, -4.2D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.566445 6 N s 159 -3.041452 7 N s
246 -2.497305 11 N s 250 -2.380701 11 N s
101 2.313453 5 C s 128 2.209580 6 N s
155 -2.195917 7 N s 192 2.105407 9 C s
10 -1.648342 1 O s 103 -1.630361 5 C py
Vector 225 Occ=0.000000D+00 E= 4.098628D+00
MO Center= -2.4D-01, 1.8D-01, 4.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.269999 6 N s 155 -2.212911 7 N s
101 -1.880993 5 C s 158 -1.398469 7 N pz
246 -1.236581 11 N s 159 1.187730 7 N s
41 1.134692 2 N s 132 -1.137856 6 N s
126 -1.121452 6 N py 131 -1.119603 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.281745D+00
MO Center= -3.2D-01, 1.8D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.555421 6 N s 159 5.173829 7 N s
132 -4.057596 6 N s 155 -3.951197 7 N s
41 2.187968 2 N s 158 -2.042925 7 N pz
68 -1.810188 3 O s 192 1.672800 9 C s
131 -1.602758 6 N pz 37 -1.411727 2 N s
Vector 227 Occ=0.000000D+00 E= 4.311788D+00
MO Center= -8.1D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -1.053566 9 C s 132 0.983217 6 N s
219 0.863186 10 O s 105 -0.831760 5 C s
155 0.789621 7 N s 196 0.747182 9 C s
128 -0.699872 6 N s 159 -0.635322 7 N s
246 0.594736 11 N s 174 -0.575894 8 H s
Vector 228 Occ=0.000000D+00 E= 4.321648D+00
MO Center= 2.2D-01, 1.1D+00, -9.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.049521 6 N s 159 -3.881379 7 N s
192 -2.414561 9 C s 155 2.259879 7 N s
105 -2.223592 5 C s 196 2.135361 9 C s
219 1.765466 10 O s 174 -1.432988 8 H s
128 -1.417745 6 N s 135 -1.318902 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.354848D+00
MO Center= -1.5D-01, 4.3D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.134088 5 C s 37 -3.723038 2 N s
155 2.396896 7 N s 128 -1.928946 6 N s
103 -1.451867 5 C py 158 1.401643 7 N pz
246 -1.341665 11 N s 131 1.209443 6 N pz
40 1.176000 2 N pz 159 -1.169942 7 N s
Vector 230 Occ=0.000000D+00 E= 4.414108D+00
MO Center= -2.8D-01, 8.7D-01, 9.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.334017 5 C s 37 -0.952800 2 N s
103 -0.734472 5 C py 41 -0.697495 2 N s
40 0.690770 2 N pz 64 -0.577179 3 O s
38 -0.572399 2 N px 246 -0.555709 11 N s
102 0.484774 5 C px 140 0.482580 6 N d 2
Vector 231 Occ=0.000000D+00 E= 4.451518D+00
MO Center= 1.6D-01, -1.6D-01, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.628586 3 O s 256 0.602782 11 N d 0
39 -0.568524 2 N py 159 -0.545525 7 N s
40 -0.498425 2 N pz 101 -0.442608 5 C s
246 0.442566 11 N s 38 0.435435 2 N px
257 -0.434103 11 N d 1 261 -0.421804 11 N d 0
Vector 232 Occ=0.000000D+00 E= 4.480499D+00
MO Center= -2.7D-01, -6.7D-02, 5.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.305036 6 N s 132 -0.950228 6 N s
159 0.899430 7 N s 45 0.727791 2 N d -2
50 -0.693086 2 N d -2 105 0.692557 5 C s
41 -0.677194 2 N s 155 -0.669903 7 N s
196 -0.641676 9 C s 103 -0.629471 5 C py
Vector 233 Occ=0.000000D+00 E= 4.517090D+00
MO Center= -2.4D-01, 4.5D-01, 2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.689506 6 N s 101 -1.077038 5 C s
155 -0.769027 7 N s 103 -0.656036 5 C py
64 -0.643545 3 O s 129 0.556576 6 N px
170 -0.522444 7 N d 0 158 -0.496525 7 N pz
65 -0.473716 3 O px 138 0.441151 6 N d 0
Vector 234 Occ=0.000000D+00 E= 4.550308D+00
MO Center= -2.6D-02, 5.3D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.651263 5 C s 128 -5.262505 6 N s
155 2.038019 7 N s 37 -1.949976 2 N s
246 -1.761814 11 N s 105 1.690208 5 C s
103 1.422073 5 C py 252 -1.401405 11 N py
130 1.209474 6 N py 131 1.151319 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.561985D+00
MO Center= -6.0D-01, 1.8D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.103021 3 O px 132 -0.937336 6 N s
57 -0.878621 3 O px 159 0.831583 7 N s
128 -0.790916 6 N s 65 -0.695768 3 O px
103 0.698359 5 C py 38 0.504626 2 N px
42 -0.499099 2 N px 67 -0.484512 3 O pz
Vector 236 Occ=0.000000D+00 E= 4.578324D+00
MO Center= -1.1D-01, 5.3D-01, -7.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.498435 5 C s 246 -1.737701 11 N s
128 -1.695169 6 N s 105 1.683575 5 C s
37 -1.606335 2 N s 250 -0.968196 11 N s
155 0.753526 7 N s 129 -0.723466 6 N px
192 0.723022 9 C s 196 -0.708465 9 C s
Vector 237 Occ=0.000000D+00 E= 4.593765D+00
MO Center= -2.4D-01, -9.6D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.283235 5 C s 37 -1.924245 2 N s
105 1.811560 5 C s 246 -1.777173 11 N s
14 -1.661159 1 O s 41 1.470205 2 N s
44 1.379004 2 N pz 43 -1.351791 2 N py
196 -1.350302 9 C s 159 -1.221926 7 N s
Vector 238 Occ=0.000000D+00 E= 4.625398D+00
MO Center= 5.3D-01, 6.1D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.398310 6 N s 155 3.142615 7 N s
159 -3.148795 7 N s 246 -2.405143 11 N s
128 -1.874964 6 N s 131 1.771239 6 N pz
135 -1.662012 6 N pz 134 1.650084 6 N py
158 1.571145 7 N pz 130 -1.477689 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646296D+00
MO Center= 7.2D-01, 2.8D-01, -1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.888585 10 O px 212 -0.712997 10 O px
132 0.669487 6 N s 220 -0.657398 10 O px
159 -0.564067 7 N s 218 0.516281 10 O pz
43 0.483220 2 N py 259 0.455185 11 N d -2
246 -0.447710 11 N s 116 0.426613 5 C d 0
Vector 240 Occ=0.000000D+00 E= 4.677316D+00
MO Center= 8.8D-02, 2.0D-02, -2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.107682 6 N s 196 0.675785 9 C s
159 -0.626972 7 N s 39 0.621055 2 N py
41 -0.572556 2 N s 105 -0.574051 5 C s
155 -0.569361 7 N s 128 0.558499 6 N s
114 -0.553512 5 C d -2 64 -0.540693 3 O s
Vector 241 Occ=0.000000D+00 E= 4.690771D+00
MO Center= -2.7D-01, 9.8D-01, 4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.553472 6 N s 159 -4.507275 7 N s
37 -2.184790 2 N s 155 -1.920448 7 N s
192 1.891368 9 C s 130 -1.438252 6 N py
104 1.380714 5 C pz 195 1.362672 9 C pz
103 -1.293268 5 C py 162 -1.252666 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.728840D+00
MO Center= 6.7D-01, 1.8D-01, -1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.009728 6 N s 216 0.814732 10 O px
212 -0.639804 10 O px 14 -0.625498 1 O s
43 -0.573173 2 N py 37 -0.564058 2 N s
263 0.543635 11 N d 2 159 -0.495079 7 N s
155 -0.487008 7 N s 258 -0.479621 11 N d 2
Vector 243 Occ=0.000000D+00 E= 4.790540D+00
MO Center= -1.3D-01, 2.9D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.073784 7 N s 104 1.929528 5 C pz
192 1.734298 9 C s 159 1.436049 7 N s
37 -1.425059 2 N s 128 1.368643 6 N s
195 1.150713 9 C pz 132 -1.059549 6 N s
68 1.043748 3 O s 135 1.007755 6 N pz
Vector 244 Occ=0.000000D+00 E= 4.818114D+00
MO Center= 1.1D-02, 6.9D-01, -2.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.010542 7 N s 105 -1.953134 5 C s
132 1.852903 6 N s 128 -1.830406 6 N s
131 1.335177 6 N pz 196 1.280110 9 C s
108 1.207031 5 C pz 130 -1.127802 6 N py
192 -0.905009 9 C s 171 0.886956 7 N d 1
Vector 245 Occ=0.000000D+00 E= 4.831164D+00
MO Center= 4.4D-01, -4.8D-01, -3.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.021676 5 C s 41 -2.450127 2 N s
37 -2.072092 2 N s 128 -1.659038 6 N s
104 1.475631 5 C pz 105 1.417064 5 C s
40 1.228264 2 N pz 250 -1.171148 11 N s
246 -1.163303 11 N s 132 1.108508 6 N s
Vector 246 Occ=0.000000D+00 E= 4.879380D+00
MO Center= 1.6D-01, -5.3D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.634711 7 N s 132 -1.650791 6 N s
246 -1.492195 11 N s 101 1.438845 5 C s
64 1.307797 3 O s 104 -1.232340 5 C pz
135 1.178444 6 N pz 155 -1.000347 7 N s
249 -0.836277 11 N pz 196 0.829549 9 C s
Vector 247 Occ=0.000000D+00 E= 4.902625D+00
MO Center= 4.5D-02, -1.1D-01, 7.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.382250 2 N s 103 1.182613 5 C py
101 -1.143338 5 C s 68 -0.996309 3 O s
266 -0.942347 12 H s 252 -0.859518 11 N py
107 0.829768 5 C py 37 0.820865 2 N s
99 0.821482 5 C py 248 -0.770290 11 N py
Vector 248 Occ=0.000000D+00 E= 4.989290D+00
MO Center= -4.7D-02, 7.9D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.526789 7 N s 132 5.489729 6 N s
135 -2.176612 6 N pz 158 2.011452 7 N pz
131 1.996950 6 N pz 246 1.991454 11 N s
194 1.611722 9 C py 101 -1.506397 5 C s
128 -1.449665 6 N s 162 -1.410282 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.056556D+00
MO Center= 7.3D-02, 3.1D-01, -2.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.127519 7 N s 159 -2.114937 7 N s
104 -2.023596 5 C pz 265 -2.020284 12 H s
128 -1.963762 6 N s 37 1.803395 2 N s
41 1.591371 2 N s 105 1.535037 5 C s
132 1.475429 6 N s 250 -1.451689 11 N s
Vector 250 Occ=0.000000D+00 E= 5.095557D+00
MO Center= -1.9D-01, -9.7D-01, 8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.973228 6 N s 246 1.388108 11 N s
51 1.378652 2 N d -1 265 -1.316277 12 H s
118 1.290767 5 C d 2 10 -1.240362 1 O s
43 1.236859 2 N py 14 1.084001 1 O s
39 -0.983250 2 N py 9 0.956129 1 O pz
Vector 251 Occ=0.000000D+00 E= 5.133479D+00
MO Center= 5.2D-01, 4.9D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.478608 7 N s 194 -1.934605 9 C py
132 -1.789012 6 N s 250 -1.702636 11 N s
157 -1.567398 7 N py 206 -1.455525 9 C d -1
174 1.409586 8 H s 101 1.339282 5 C s
245 1.177928 11 N pz 41 1.114203 2 N s
Vector 252 Occ=0.000000D+00 E= 5.211194D+00
MO Center= -3.9D-01, -8.6D-01, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.642659 7 N s 132 -3.830921 6 N s
135 2.147451 6 N pz 10 2.050555 1 O s
14 -1.611046 1 O s 64 1.467859 3 O s
134 -1.325180 6 N py 115 1.139654 5 C d -1
41 1.115859 2 N s 162 1.120117 7 N pz
Vector 253 Occ=0.000000D+00 E= 5.329119D+00
MO Center= -1.0D-01, -1.1D-01, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.306910 2 N s 155 2.099854 7 N s
104 -1.779240 5 C pz 101 -1.705948 5 C s
192 -1.637887 9 C s 10 1.583218 1 O s
64 -1.587601 3 O s 41 1.562652 2 N s
14 -1.478834 1 O s 68 1.410497 3 O s
Vector 254 Occ=0.000000D+00 E= 5.417320D+00
MO Center= 2.8D-02, 4.9D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.655310 7 N s 265 2.597007 12 H s
174 -2.483416 8 H s 250 2.409207 11 N s
128 -2.114333 6 N s 248 1.560558 11 N py
132 -1.532695 6 N s 249 1.469433 11 N pz
14 1.392227 1 O s 247 -1.382047 11 N px
Vector 255 Occ=0.000000D+00 E= 5.558975D+00
MO Center= 3.1D-01, -4.7D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.169048 7 N s 246 5.096584 11 N s
132 -4.338219 6 N s 68 -2.277638 3 O s
192 -1.730624 9 C s 161 -1.597329 7 N py
155 -1.553463 7 N s 14 1.490310 1 O s
174 1.382340 8 H s 196 -1.385000 9 C s
Vector 256 Occ=0.000000D+00 E= 5.586981D+00
MO Center= -2.2D-01, 5.0D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.043423 6 N s 246 -1.411942 11 N s
103 -1.300460 5 C py 154 -1.094970 7 N pz
64 -0.949163 3 O s 159 -0.931879 7 N s
192 0.934970 9 C s 127 -0.919916 6 N pz
14 -0.879070 1 O s 153 0.853717 7 N py
Vector 257 Occ=0.000000D+00 E= 5.728907D+00
MO Center= 2.0D-01, -3.9D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.483874 6 N s 159 -3.433374 7 N s
219 -3.091637 10 O s 192 2.375194 9 C s
41 -2.224861 2 N s 196 1.910419 9 C s
105 -1.428149 5 C s 191 -1.392701 9 C pz
8 -1.337340 1 O py 195 -1.269085 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.815024D+00
MO Center= 7.0D-01, 9.2D-02, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.130647 10 O s 192 -3.533377 9 C s
159 3.341695 7 N s 132 -3.108760 6 N s
196 -2.612057 9 C s 191 2.541244 9 C pz
105 2.437740 5 C s 195 2.000114 9 C pz
218 1.779145 10 O pz 222 1.499685 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.897578D+00
MO Center= -7.1D-01, -2.8D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.006963 2 N s 104 -1.910011 5 C pz
128 -1.709422 6 N s 63 -1.614877 3 O pz
219 -1.614732 10 O s 37 1.531009 2 N s
40 -1.501458 2 N pz 36 -1.463830 2 N pz
115 1.212541 5 C d -1 246 -1.218165 11 N s
Vector 260 Occ=0.000000D+00 E= 6.398652D+00
MO Center= -4.6D-01, -1.1D+00, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.666251 6 N s 72 0.605637 3 O d -2
21 -0.576498 1 O d 1 20 0.447547 1 O d 0
196 -0.432630 9 C s 108 -0.416572 5 C pz
41 0.407537 2 N s 73 0.338959 3 O d -1
105 0.335184 5 C s 26 0.327993 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.410888D+00
MO Center= 1.3D+00, 6.7D-01, -2.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.801652 10 O d -2 231 -0.550003 10 O d 2
228 0.503032 10 O d -1 232 -0.428442 10 O d -2
236 0.294430 10 O d 2 233 -0.268659 10 O d -1
205 0.208612 9 C d -2 230 0.185350 10 O d 1
21 0.145477 1 O d 1 209 -0.134106 9 C d 2
Vector 262 Occ=0.000000D+00 E= 6.436587D+00
MO Center= -8.4D-01, -6.2D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.672984 3 O d -2 159 0.619377 7 N s
75 0.500397 3 O d 1 74 -0.456912 3 O d 0
21 0.437606 1 O d 1 10 0.429900 1 O s
196 0.409203 9 C s 77 -0.396434 3 O d -2
132 -0.390268 6 N s 68 0.384227 3 O s
Vector 263 Occ=0.000000D+00 E= 6.469579D+00
MO Center= 1.4D+00, 7.5D-01, -2.7D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.677828 9 C s 105 1.537449 5 C s
195 1.544918 9 C pz 219 1.402377 10 O s
155 -1.275891 7 N s 246 -1.033275 11 N s
159 0.970088 7 N s 108 -0.838852 5 C pz
231 -0.831333 10 O d 2 223 0.817399 10 O s
Vector 264 Occ=0.000000D+00 E= 6.493458D+00
MO Center= -7.5D-01, -8.0D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.691563 6 N s 41 0.643354 2 N s
103 0.620962 5 C py 74 -0.600340 3 O d 0
159 0.561616 7 N s 75 0.534097 3 O d 1
38 0.448918 2 N px 21 -0.440796 1 O d 1
20 0.423336 1 O d 0 79 0.399283 3 O d 0
Vector 265 Occ=0.000000D+00 E= 6.553601D+00
MO Center= -3.7D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.062056 11 N s 37 1.020714 2 N s
41 0.983030 2 N s 19 -0.916193 1 O d -1
192 0.815779 9 C s 104 -0.743633 5 C pz
250 -0.742115 11 N s 132 0.707644 6 N s
40 -0.698644 2 N pz 101 -0.698303 5 C s
Vector 266 Occ=0.000000D+00 E= 6.590909D+00
MO Center= -1.8D-01, -1.9D+00, 1.5D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.247934 1 O s 14 1.171404 1 O s
11 -0.872870 1 O px 275 -0.807661 13 H s
246 -0.658741 11 N s 39 0.648878 2 N py
250 -0.617837 11 N s 18 0.572585 1 O d -2
21 0.573896 1 O d 1 37 -0.543312 2 N s
Vector 267 Occ=0.000000D+00 E= 6.676576D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.857609 10 O d 0 234 -0.660935 10 O d 0
230 -0.582138 10 O d 1 220 -0.503263 10 O px
207 -0.463813 9 C d 0 235 0.447386 10 O d 1
231 -0.423839 10 O d 2 208 0.325118 9 C d 1
236 0.324753 10 O d 2 159 0.314913 7 N s
Vector 268 Occ=0.000000D+00 E= 6.719937D+00
MO Center= -4.7D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.677168 7 N s 64 -1.426242 3 O s
40 1.282614 2 N pz 14 1.190402 1 O s
132 -1.187743 6 N s 68 -1.172462 3 O s
101 1.152533 5 C s 103 -1.113364 5 C py
10 1.083255 1 O s 66 0.976411 3 O py
Vector 269 Occ=0.000000D+00 E= 6.770588D+00
MO Center= -7.8D-01, -7.4D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.021774 2 N s 64 -2.765181 3 O s
68 -1.838387 3 O s 10 -1.810181 1 O s
66 1.396814 3 O py 83 1.323713 4 H s
196 1.284229 9 C s 40 0.949335 2 N pz
105 -0.899813 5 C s 75 0.767228 3 O d 1
Vector 270 Occ=0.000000D+00 E= 6.812280D+00
MO Center= -6.6D-01, -9.8D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.403006 1 O s 39 2.158289 2 N py
10 2.115056 1 O s 68 -1.502035 3 O s
159 -1.274268 7 N s 132 1.225850 6 N s
43 1.216794 2 N py 275 -1.000833 13 H s
64 -0.981882 3 O s 103 -0.799264 5 C py
Vector 271 Occ=0.000000D+00 E= 6.852384D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.591899 9 C s 219 -2.592959 10 O s
132 2.243921 6 N s 159 -2.020002 7 N s
223 -1.706686 10 O s 222 -1.549661 10 O pz
196 1.302292 9 C s 250 -1.050487 11 N s
246 -1.044855 11 N s 230 0.873596 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.896462D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.318877 9 C d -1 221 1.055272 10 O py
228 -0.986345 10 O d -1 233 0.960439 10 O d -1
246 0.785989 11 N s 248 0.781336 11 N py
205 -0.607023 9 C d -2 192 -0.553915 9 C s
155 -0.524827 7 N s 157 0.525883 7 N py
Vector 273 Occ=0.000000D+00 E= 6.999595D+00
MO Center= -1.0D+00, -2.3D-01, 2.3D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.115195 3 O s 83 2.114700 4 H s
67 -1.821262 3 O pz 78 1.110260 3 O d -1
39 -1.061846 2 N py 73 -1.038770 3 O d -1
64 -0.945001 3 O s 159 -0.850557 7 N s
40 -0.838088 2 N pz 44 -0.839031 2 N pz
Vector 274 Occ=0.000000D+00 E= 7.021722D+00
MO Center= -1.3D-01, -2.0D+00, 1.4D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.445516 2 N s 14 -1.843873 1 O s
12 -1.810365 1 O py 275 -1.778625 13 H s
23 0.923407 1 O d -2 18 -0.899293 1 O d -2
192 0.891056 9 C s 43 -0.831007 2 N py
246 -0.764573 11 N s 11 -0.694681 1 O px
Vector 275 Occ=0.000000D+00 E= 2.352129D+01
MO Center= 1.1D-01, 4.2D-02, -8.2D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.044709 5 C s 92 -1.848254 5 C s
101 -1.582611 5 C s 246 1.272819 11 N s
192 -1.182819 9 C s 37 0.991324 2 N s
184 0.958051 9 C s 97 -0.875286 5 C s
183 -0.866127 9 C s 219 0.841092 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372568D+01
MO Center= 6.8D-01, 4.8D-01, -1.3D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.065908 9 C s 183 -1.852357 9 C s
219 1.741656 10 O s 192 -1.263956 9 C s
196 1.110837 9 C s 105 -1.064883 5 C s
188 -1.069055 9 C s 93 -0.968938 5 C s
195 0.925152 9 C pz 92 0.868373 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498573D+01
MO Center= -2.1D-01, 6.6D-01, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.488912 5 C s 147 -1.382056 7 N s
29 -1.299682 2 N s 146 1.300445 7 N s
28 1.220203 2 N s 120 -1.153128 6 N s
119 1.085600 6 N s 250 -0.866698 11 N s
128 -0.853162 6 N s 192 0.780298 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516448D+01
MO Center= -3.1D-01, 1.0D-01, 5.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.809055 2 N s 28 1.689209 2 N s
147 1.255534 7 N s 146 -1.175054 7 N s
192 -0.682406 9 C s 104 0.634141 5 C pz
120 0.630484 6 N s 250 0.619561 11 N s
41 -0.593234 2 N s 119 -0.590279 6 N s
Vector 279 Occ=0.000000D+00 E= 3.520492D+01
MO Center= 1.1D-01, 6.0D-01, -4.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.429064 11 N s 237 1.338775 11 N s
120 -1.286535 6 N s 119 1.203545 6 N s
147 1.142582 7 N s 146 -1.068262 7 N s
159 -0.834151 7 N s 128 -0.816656 6 N s
103 0.639586 5 C py 155 0.566443 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528746D+01
MO Center= 2.1D-01, 3.5D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.701810 11 N s 237 1.590269 11 N s
120 1.375988 6 N s 119 -1.283979 6 N s
246 -1.061295 11 N s 128 0.908285 6 N s
147 -0.685458 7 N s 195 0.661849 9 C pz
146 0.639341 7 N s 103 -0.606399 5 C py
Vector 281 Occ=0.000000D+00 E= 4.953054D+01
MO Center= -2.8D-01, -1.7D+00, 1.6D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.123771 1 O s 41 -2.110581 2 N s
1 2.031724 1 O s 14 1.074764 1 O s
56 -1.005126 3 O s 55 0.961578 3 O s
10 -0.778582 1 O s 68 0.735720 3 O s
108 0.522388 5 C pz 196 0.512056 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956185D+01
MO Center= -8.4D-01, -5.4D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.107734 3 O s 55 2.014843 3 O s
68 1.280372 3 O s 2 0.998970 1 O s
64 -0.966692 3 O s 1 -0.954935 1 O s
41 -0.794373 2 N s 14 -0.614052 1 O s
132 0.579078 6 N s 44 -0.557442 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.966897D+01
MO Center= 1.3D+00, 7.5D-01, -2.6D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334212 10 O s 210 2.229900 10 O s
195 -0.774651 9 C pz 219 -0.708712 10 O s
128 -0.507990 6 N s 105 -0.462475 5 C s
223 -0.459363 10 O s 215 0.422729 10 O s
155 0.400335 7 N s 193 0.394276 9 C px
center of mass
--------------
x = 0.12741299 y = 0.04872632 z = -0.02945133
moments of inertia (a.u.)
------------------
1786.909575699987 -91.519864180528 503.799344833037
-91.519864180528 1413.911546713079 481.011137238179
503.799344833037 481.011137238179 887.040170719647
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.793778 -4.065179 -4.065179 7.336581
1 0 1 0 -0.687350 -0.873660 -0.873660 1.059971
1 0 0 1 0.732857 0.450358 0.450358 -0.167859
2 2 0 0 -29.013263 -82.562495 -82.562495 136.111728
2 1 1 0 3.957305 -22.546851 -22.546851 49.051007
2 1 0 1 -7.627565 127.370394 127.370394 -262.368353
2 0 2 0 -10.614397 -177.870807 -177.870807 345.127217
2 0 1 1 -11.611271 121.173758 121.173758 -253.958787
2 0 0 2 -17.200147 -308.883011 -308.883011 600.565874
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.190612 -3.951963 2.609462 -0.001887 -0.002832 0.002036
2 N -0.910461 -1.517669 2.431344 -0.005236 0.000212 0.006303
3 O -1.992187 -0.400095 4.393183 0.003596 -0.000613 -0.002928
4 H -2.484067 -1.711414 5.613621 0.000134 -0.000627 -0.001076
5 C -0.099330 -0.150572 0.514757 0.003487 0.001202 0.000106
6 N -0.825478 2.426922 0.322458 -0.000598 0.001364 -0.002651
7 N 0.079813 3.183665 -1.695284 -0.001356 0.000571 0.001793
8 H -0.207791 5.022191 -2.291802 0.000001 0.000364 -0.000487
9 C 1.579184 1.156221 -3.168609 -0.000160 -0.003759 0.000947
10 O 2.598354 1.449199 -5.095266 0.000930 0.000918 -0.001717
11 N 1.270732 -0.868431 -1.497568 -0.000025 0.002791 -0.000569
12 H 2.100632 -2.576199 -1.805672 -0.000421 0.000202 -0.000374
13 H -1.578006 -5.057039 2.053419 0.001536 0.000207 -0.001385
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.17 |
----------------------------------------
| WALL | 0.03 | 28.21 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -522.55314160 -6.7D-04 0.00530 0.00119 0.02479 0.06061 1610.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34662 0.00246
2 Stretch 1 13 0.98365 -0.00086
3 Stretch 2 3 1.32484 -0.00530
4 Stretch 2 5 1.31766 0.00488
5 Stretch 3 4 0.98304 -0.00030
6 Stretch 5 6 1.42070 0.00157
7 Stretch 5 11 1.34309 0.00034
8 Stretch 6 7 1.23691 -0.00097
9 Stretch 7 8 1.03410 0.00049
10 Stretch 7 9 1.54546 0.00144
11 Stretch 9 10 1.16378 0.00206
12 Stretch 9 11 1.39874 -0.00115
13 Stretch 11 12 1.01791 -0.00030
14 Bend 1 2 3 119.62960 -0.00023
15 Bend 1 2 5 119.13897 0.00056
16 Bend 2 1 13 109.67151 0.00045
17 Bend 2 3 4 108.30721 -0.00113
18 Bend 2 5 6 119.61217 0.00065
19 Bend 2 5 11 129.11084 0.00019
20 Bend 3 2 5 119.92195 -0.00033
21 Bend 5 6 7 105.53916 -0.00001
22 Bend 5 11 9 110.33964 0.00084
23 Bend 5 11 12 127.66100 -0.00030
24 Bend 6 5 11 111.14634 -0.00088
25 Bend 6 7 8 120.73727 0.00019
26 Bend 6 7 9 114.17791 -0.00003
27 Bend 7 9 10 125.97216 -0.00040
28 Bend 7 9 11 98.79558 0.00008
29 Bend 8 7 9 125.07849 -0.00016
30 Bend 9 11 12 121.89958 -0.00052
31 Bend 10 9 11 135.23197 0.00032
32 Torsion 1 2 3 4 -13.73899 -0.00014
33 Torsion 1 2 5 6 -179.34158 -0.00070
34 Torsion 1 2 5 11 5.20812 -0.00000
35 Torsion 2 5 6 7 -176.42484 0.00045
36 Torsion 2 5 11 9 176.13948 -0.00051
37 Torsion 2 5 11 12 -7.47620 -0.00030
38 Torsion 3 2 1 13 90.76101 0.00086
39 Torsion 3 2 5 6 -12.45320 -0.00071
40 Torsion 3 2 5 11 172.09651 -0.00001
41 Torsion 4 3 2 5 179.43714 -0.00024
42 Torsion 5 2 1 13 -102.31170 0.00084
43 Torsion 5 6 7 8 179.09857 -0.00002
44 Torsion 5 6 7 9 -0.03081 0.00007
45 Torsion 5 11 9 7 -0.35060 -0.00004
46 Torsion 5 11 9 10 179.45382 0.00000
47 Torsion 6 5 11 9 0.37995 0.00008
48 Torsion 6 5 11 12 176.76426 0.00029
49 Torsion 6 7 9 10 -179.59227 -0.00006
50 Torsion 6 7 9 11 0.23755 -0.00003
51 Torsion 7 6 5 11 -0.20873 -0.00009
52 Torsion 7 9 11 12 -176.97939 -0.00024
53 Torsion 8 7 9 10 1.32214 0.00003
54 Torsion 8 7 9 11 -178.84804 0.00007
55 Torsion 10 9 11 12 2.82503 -0.00020
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1612.3
Time prior to 1st pass: 1612.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5530436605 -9.91D+02 3.70D-04 2.21D-03 1625.9
d= 0,ls=0.0,diis 2 -522.5533716792 -3.28D-04 5.99D-05 1.33D-04 1639.6
d= 0,ls=0.0,diis 3 -522.5533384507 3.32D-05 4.78D-05 4.56D-04 1653.2
d= 0,ls=0.0,diis 4 -522.5533833824 -4.49D-05 1.28D-05 2.00D-05 1666.7
d= 0,ls=0.0,diis 5 -522.5533850602 -1.68D-06 5.15D-06 7.21D-06 1680.4
d= 0,ls=0.0,diis 6 -522.5533858584 -7.98D-07 1.14D-06 2.48D-07 1694.0
Total DFT energy = -522.553385858378
One electron energy = -1614.922791836747
Coulomb energy = 688.611899175267
Exchange-Corr. energy = -65.098557444470
Nuclear repulsion energy = 468.856064247573
Numeric. integr. density = 66.000007965505
Total iterative time = 81.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962082D+01
MO Center= -9.0D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551315 1 O s 2 0.469643 1 O s
41 -0.030169 2 N s 14 0.027107 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962016D+01
MO Center= -1.1D+00, -2.1D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551311 3 O s 56 0.469628 3 O s
68 0.030757 3 O s 41 -0.030602 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954027D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495363D+01
MO Center= -4.7D-01, -8.0D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557511 2 N s 29 0.465560 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487694D+01
MO Center= 4.3D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557309 7 N s 147 0.465637 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485612D+01
MO Center= -4.3D-01, 1.3D+00, 1.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557323 6 N s 120 0.465697 6 N s
128 -0.031436 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480292D+01
MO Center= 6.7D-01, -4.6D-01, -8.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465515 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075315D+01
MO Center= -5.4D-02, -8.1D-02, 2.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563010 5 C s 93 0.462926 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073612D+01
MO Center= 8.3D-01, 6.1D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563072 9 C s 184 0.462865 9 C s
Vector 10 Occ=2.000000D+00 E=-1.632714D+00
MO Center= -5.3D-01, -9.4D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363462 2 N s 60 0.274927 3 O s
6 0.269434 1 O s 41 0.253504 2 N s
64 0.217144 3 O s 10 0.208149 1 O s
68 -0.181108 3 O s 37 0.169293 2 N s
29 -0.130024 2 N s 14 -0.116868 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568052D+00
MO Center= -5.0D-03, 1.0D+00, -4.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328711 7 N s 124 0.310363 6 N s
128 0.176589 6 N s 155 0.174890 7 N s
188 0.135142 9 C s 97 0.130966 5 C s
242 0.128824 11 N s 246 0.122538 11 N s
147 -0.119064 7 N s 120 -0.112704 6 N s
Vector 12 Occ=2.000000D+00 E=-1.494963D+00
MO Center= -5.3D-01, -1.1D+00, 1.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.371715 1 O s 60 -0.370387 3 O s
10 0.310762 1 O s 64 -0.304584 3 O s
68 0.186784 3 O s 14 -0.148510 1 O s
2 -0.128297 1 O s 56 0.127441 3 O s
35 -0.116752 2 N py 43 -0.105269 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487711D+00
MO Center= 1.0D+00, 6.7D-01, -2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.454852 10 O s 219 0.314790 10 O s
188 0.260681 9 C s 211 -0.158098 10 O s
124 -0.118730 6 N s 218 0.104749 10 O pz
184 -0.098921 9 C s 210 -0.098918 10 O s
191 -0.091589 9 C pz 60 0.089164 3 O s
Vector 14 Occ=2.000000D+00 E=-1.403532D+00
MO Center= 3.3D-01, -3.4D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.381857 11 N s 246 0.255354 11 N s
97 0.235549 5 C s 151 -0.198632 7 N s
238 -0.139920 11 N s 6 -0.117545 1 O s
124 -0.111180 6 N s 215 -0.101179 10 O s
10 -0.100270 1 O s 237 -0.088776 11 N s
Vector 15 Occ=2.000000D+00 E=-1.321025D+00
MO Center= -1.9D-01, -3.9D-01, 6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252220 2 N s 97 0.217626 5 C s
37 0.210164 2 N s 242 -0.207996 11 N s
60 -0.198373 3 O s 246 -0.179732 11 N s
64 -0.170487 3 O s 6 -0.168811 1 O s
41 -0.146639 2 N s 10 -0.144255 1 O s
Vector 16 Occ=2.000000D+00 E=-1.213122D+00
MO Center= -9.9D-02, 8.5D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309359 7 N s 155 0.268364 7 N s
124 -0.265475 6 N s 128 -0.256592 6 N s
33 0.190894 2 N s 37 0.137231 2 N s
41 -0.129979 2 N s 196 0.128705 9 C s
99 -0.128057 5 C py 132 0.121717 6 N s
Vector 17 Occ=2.000000D+00 E=-1.109521D+00
MO Center= 3.0D-01, 4.5D-01, -6.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.353745 7 N s 132 -0.282043 6 N s
188 -0.223089 9 C s 196 -0.190966 9 C s
244 -0.154015 11 N py 242 0.150579 11 N s
154 0.134387 7 N pz 192 -0.131697 9 C s
105 0.129635 5 C s 126 0.128170 6 N py
Vector 18 Occ=2.000000D+00 E=-1.088026D+00
MO Center= -1.5D-01, -3.0D-01, 5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235798 5 C s 33 -0.174790 2 N s
36 -0.146643 2 N pz 60 0.141641 3 O s
245 0.135595 11 N pz 64 0.134860 3 O s
37 -0.134131 2 N s 8 -0.128705 1 O py
63 0.126898 3 O pz 155 0.117413 7 N s
Vector 19 Occ=2.000000D+00 E=-1.064174D+00
MO Center= -2.2D-01, -1.0D+00, 8.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220265 1 O py 35 -0.193689 2 N py
4 0.147394 1 O py 159 -0.134654 7 N s
63 0.131184 3 O pz 12 0.127733 1 O py
31 -0.127148 2 N py 275 -0.114702 13 H s
34 0.099652 2 N px 274 -0.099561 13 H s
Vector 20 Occ=2.000000D+00 E=-1.013354D+00
MO Center= -1.8D-01, -3.0D-01, 6.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.201737 2 N pz 63 -0.192297 3 O pz
245 0.184473 11 N pz 100 -0.165321 5 C pz
188 -0.157411 9 C s 132 0.143134 6 N s
32 0.134622 2 N pz 59 -0.128735 3 O pz
159 -0.128121 7 N s 241 0.123662 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.844359D-01
MO Center= -1.4D-01, 4.8D-01, 8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.180439 6 N pz 153 0.163570 7 N py
99 0.156657 5 C py 154 -0.140013 7 N pz
128 0.133183 6 N s 174 0.127677 8 H s
126 -0.125951 6 N py 123 0.124009 6 N pz
149 0.114158 7 N py 95 0.108120 5 C py
Vector 22 Occ=2.000000D+00 E=-9.648038D-01
MO Center= -2.8D-01, -2.4D-01, 6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.197093 7 N s 34 0.190262 2 N px
10 0.153323 1 O s 35 0.142810 2 N py
37 -0.134208 2 N s 98 0.129719 5 C px
132 -0.126527 6 N s 30 0.125447 2 N px
7 0.120856 1 O px 38 0.120745 2 N px
Vector 23 Occ=2.000000D+00 E=-9.427052D-01
MO Center= 5.6D-01, 2.8D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.255764 11 N py 159 0.207496 7 N s
153 0.200677 7 N py 265 -0.186010 12 H s
190 -0.183124 9 C py 240 0.174184 11 N py
132 -0.154453 6 N s 149 0.133826 7 N py
264 -0.131545 12 H s 186 -0.124911 9 C py
Vector 24 Occ=2.000000D+00 E=-9.172336D-01
MO Center= 2.6D-03, 3.3D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186224 7 N px 10 -0.151768 1 O s
125 0.152053 6 N px 159 -0.145665 7 N s
7 -0.140401 1 O px 156 0.131458 7 N px
148 0.120487 7 N px 189 0.110654 9 C px
6 -0.104926 1 O s 34 -0.100852 2 N px
Vector 25 Occ=2.000000D+00 E=-8.572753D-01
MO Center= -7.2D-01, -4.0D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.284282 7 N s 64 0.279839 3 O s
62 0.278099 3 O py 132 -0.265947 6 N s
66 0.197773 3 O py 58 0.193761 3 O py
60 0.188789 3 O s 83 -0.140543 4 H s
8 0.112437 1 O py 9 -0.112783 1 O pz
Vector 26 Occ=2.000000D+00 E=-8.554582D-01
MO Center= 1.2D+00, 6.9D-01, -2.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.427190 10 O s 215 0.289397 10 O s
218 -0.284306 10 O pz 188 -0.218083 9 C s
214 -0.205813 10 O pz 192 -0.178215 9 C s
191 0.167283 9 C pz 216 0.163738 10 O px
222 -0.146611 10 O pz 212 0.117914 10 O px
Vector 27 Occ=2.000000D+00 E=-8.218332D-01
MO Center= 4.0D-01, 8.7D-02, -5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.175745 9 C px 216 0.174328 10 O px
7 0.151900 1 O px 10 0.141412 1 O s
220 0.134822 10 O px 185 0.117748 9 C px
212 0.117069 10 O px 125 -0.116419 6 N px
243 0.116266 11 N px 11 0.113721 1 O px
Vector 28 Occ=2.000000D+00 E=-8.181535D-01
MO Center= -1.1D-01, -5.7D-01, 7.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.229716 1 O px 10 0.207620 1 O s
11 0.169761 1 O px 3 0.159119 1 O px
61 -0.138575 3 O px 6 0.133550 1 O s
152 0.129082 7 N px 125 0.119487 6 N px
65 -0.115296 3 O px 62 -0.112861 3 O py
Vector 29 Occ=2.000000D+00 E=-7.900188D-01
MO Center= -6.3D-02, 1.1D+00, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391815 6 N s 124 0.230737 6 N s
126 0.205020 6 N py 217 0.172770 10 O py
127 0.166728 6 N pz 125 -0.164814 6 N px
155 -0.154208 7 N s 130 0.150503 6 N py
122 0.139337 6 N py 221 0.130266 10 O py
Vector 30 Occ=2.000000D+00 E=-7.757475D-01
MO Center= 2.3D-01, 9.0D-02, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.185719 3 O px 243 -0.177515 11 N px
98 -0.167291 5 C px 216 0.162003 10 O px
65 0.160693 3 O px 247 -0.139712 11 N px
57 0.126185 3 O px 220 0.122796 10 O px
102 -0.116451 5 C px 239 -0.115684 11 N px
Vector 31 Occ=2.000000D+00 E=-7.676396D-01
MO Center= -3.0D-01, -1.6D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.382005 1 O pz 13 0.342031 1 O pz
5 0.262625 1 O pz 132 -0.165997 6 N s
62 0.164859 3 O py 159 0.159967 7 N s
41 0.149613 2 N s 7 -0.139526 1 O px
66 0.132786 3 O py 11 -0.121961 1 O px
Vector 32 Occ=2.000000D+00 E=-7.041201D-01
MO Center= 8.9D-01, 8.3D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.350800 10 O py 221 0.283501 10 O py
213 0.241357 10 O py 159 -0.184911 7 N s
128 -0.166724 6 N s 41 0.135159 2 N s
216 -0.126603 10 O px 127 -0.112814 6 N pz
154 0.104821 7 N pz 134 0.097934 6 N py
Vector 33 Occ=2.000000D+00 E=-6.766475D-01
MO Center= -4.1D-02, -2.6D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.227910 3 O px 65 0.211401 3 O px
34 -0.193344 2 N px 243 0.186354 11 N px
247 0.169026 11 N px 38 -0.163012 2 N px
57 0.156381 3 O px 216 -0.143923 10 O px
159 0.140930 7 N s 30 -0.127227 2 N px
Vector 34 Occ=0.000000D+00 E=-5.662409D-01
MO Center= -1.5D-01, 7.1D-01, -2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.234737 6 N px 156 -0.231822 7 N px
125 0.227264 6 N px 152 -0.219664 7 N px
34 -0.202314 2 N px 38 -0.190415 2 N px
121 0.149535 6 N px 148 -0.143366 7 N px
30 -0.132720 2 N px 158 -0.130785 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.107935D-01
MO Center= -7.9D-02, 2.6D-01, 9.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.399388 5 C px 98 0.295461 5 C px
129 -0.282714 6 N px 104 0.264853 5 C pz
38 -0.260180 2 N px 41 0.224277 2 N s
125 -0.221610 6 N px 34 -0.197794 2 N px
94 0.187512 5 C px 42 -0.173116 2 N px
Vector 36 Occ=0.000000D+00 E=-3.686271D-01
MO Center= 7.8D-01, 4.7D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493990 9 C px 189 0.325391 9 C px
195 0.260360 9 C pz 247 -0.256811 11 N px
220 -0.248513 10 O px 216 -0.211728 10 O px
185 0.207867 9 C px 102 0.197079 5 C px
191 0.183661 9 C pz 243 -0.171086 11 N px
Vector 37 Occ=0.000000D+00 E=-3.582011D-01
MO Center= -5.4D-01, -1.7D+00, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.056021 2 N s 14 -0.826718 1 O s
10 -0.595490 1 O s 276 0.497487 13 H s
37 0.482577 2 N s 43 -0.274385 2 N py
6 -0.269403 1 O s 39 -0.261506 2 N py
11 0.218475 1 O px 275 0.218710 13 H s
Vector 38 Occ=0.000000D+00 E=-3.424359D-01
MO Center= -5.8D-01, -4.8D-01, 1.3D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.783264 3 O s 132 0.672252 6 N s
84 -0.514222 4 H s 64 0.460714 3 O s
41 -0.438847 2 N s 128 0.408553 6 N s
103 -0.281952 5 C py 60 0.246250 3 O s
44 -0.244834 2 N pz 43 -0.228190 2 N py
Vector 39 Occ=0.000000D+00 E=-3.259001D-01
MO Center= 2.5D-01, 1.6D-01, -4.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.846290 2 N s 196 -0.794556 9 C s
132 0.579578 6 N s 155 0.572464 7 N s
37 0.562983 2 N s 246 0.554849 11 N s
192 -0.500449 9 C s 266 -0.384890 12 H s
14 -0.380976 1 O s 162 -0.352298 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.104913D-01
MO Center= -5.6D-01, -4.3D-01, 6.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.047108 2 N s 37 0.852246 2 N s
105 -0.666757 5 C s 132 -0.638408 6 N s
175 0.431918 8 H s 84 -0.391889 4 H s
155 -0.385314 7 N s 33 0.361463 2 N s
43 0.354600 2 N py 108 -0.334948 5 C pz
Vector 41 Occ=0.000000D+00 E=-2.922432D-01
MO Center= -2.4D-01, 8.9D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.282883 7 N s 132 1.224937 6 N s
175 0.685255 8 H s 84 0.605256 4 H s
105 -0.581087 5 C s 41 -0.473399 2 N s
68 -0.406143 3 O s 176 0.370716 8 H s
155 -0.360624 7 N s 44 0.326418 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.805578D-01
MO Center= 4.6D-02, -2.4D-01, -1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.027246 6 N s 105 1.005617 5 C s
159 0.993403 7 N s 266 -0.555361 12 H s
192 -0.545719 9 C s 196 0.481003 9 C s
44 -0.451971 2 N pz 14 -0.406221 1 O s
68 0.362981 3 O s 37 0.352699 2 N s
Vector 43 Occ=0.000000D+00 E=-2.642360D-01
MO Center= -1.1D-01, -1.1D+00, 6.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.803950 6 N s 196 -0.683840 9 C s
84 0.671602 4 H s 276 -0.660223 13 H s
68 -0.499738 3 O s 266 0.456356 12 H s
14 0.443276 1 O s 267 0.445454 12 H s
246 -0.419838 11 N s 85 0.396874 4 H s
Vector 44 Occ=0.000000D+00 E=-2.453610D-01
MO Center= 2.8D-01, 1.9D-01, -7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.786469 9 C s 105 -1.075128 5 C s
192 0.878093 9 C s 132 -0.867324 6 N s
108 0.714657 5 C pz 250 0.634111 11 N s
253 0.612352 11 N pz 162 0.579062 7 N pz
41 -0.520060 2 N s 199 0.417221 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.383395D-01
MO Center= 1.6D-01, 5.2D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.994498 9 C s 108 -0.869066 5 C pz
68 -0.777090 3 O s 105 -0.744283 5 C s
41 0.636317 2 N s 14 0.599601 1 O s
192 0.601163 9 C s 84 0.441029 4 H s
276 -0.414374 13 H s 43 0.381832 2 N py
Vector 46 Occ=0.000000D+00 E=-2.278018D-01
MO Center= 1.8D-01, 3.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.504980 6 N s 41 0.968277 2 N s
108 -0.944208 5 C pz 106 0.935341 5 C px
276 0.853623 13 H s 159 -0.813063 7 N s
162 -0.641086 7 N pz 223 -0.531131 10 O s
196 -0.467626 9 C s 199 -0.465206 9 C pz
Vector 47 Occ=0.000000D+00 E=-2.126029D-01
MO Center= 1.6D-01, -4.6D-01, 1.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.864873 2 N s 107 1.730062 5 C py
159 -1.460849 7 N s 196 -1.198558 9 C s
101 1.153332 5 C s 14 -1.095590 1 O s
135 -0.973472 6 N pz 134 0.839829 6 N py
108 -0.834511 5 C pz 68 -0.761370 3 O s
Vector 48 Occ=0.000000D+00 E=-1.931915D-01
MO Center= 2.6D-02, -8.5D-02, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.049417 6 N s 159 -6.716576 7 N s
162 -2.420222 7 N pz 135 -1.977067 6 N pz
107 -1.614743 5 C py 105 1.436641 5 C s
108 1.219962 5 C pz 14 -1.003500 1 O s
252 0.998486 11 N py 161 0.940155 7 N py
Vector 49 Occ=0.000000D+00 E=-1.892889D-01
MO Center= -2.0D-01, 6.9D-02, -3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.908456 1 O s 106 -0.894904 5 C px
197 0.817222 9 C px 43 0.703940 2 N py
159 -0.695951 7 N s 160 0.669384 7 N px
68 -0.598630 3 O s 134 0.557101 6 N py
42 -0.494813 2 N px 105 0.493690 5 C s
Vector 50 Occ=0.000000D+00 E=-1.814337D-01
MO Center= -5.3D-02, 6.7D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.777730 6 N s 159 -2.293502 7 N s
105 1.268946 5 C s 253 -1.214530 11 N pz
107 -0.980852 5 C py 161 0.857575 7 N py
196 -0.777899 9 C s 160 0.695512 7 N px
106 0.623067 5 C px 42 0.595405 2 N px
Vector 51 Occ=0.000000D+00 E=-1.745945D-01
MO Center= -3.0D-02, 5.5D-01, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.024911 6 N s 159 -2.703070 7 N s
108 -2.180621 5 C pz 41 1.966629 2 N s
68 -1.633651 3 O s 250 -1.619385 11 N s
105 1.001528 5 C s 161 0.937813 7 N py
84 0.930949 4 H s 199 0.928969 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.613366D-01
MO Center= 7.5D-01, -6.5D-03, -1.2D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.735770 9 C s 41 -2.905750 2 N s
108 1.910878 5 C pz 198 -1.791927 9 C py
68 1.272953 3 O s 101 -1.169800 5 C s
252 1.084701 11 N py 161 0.954899 7 N py
199 0.823965 9 C pz 132 -0.711337 6 N s
Vector 53 Occ=0.000000D+00 E=-1.554789D-01
MO Center= -3.1D-01, -3.4D-02, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.241020 2 N s 108 -3.118036 5 C pz
159 3.100086 7 N s 68 -2.770348 3 O s
196 -2.473373 9 C s 106 1.987361 5 C px
132 -1.870092 6 N s 44 1.184202 2 N pz
135 1.173849 6 N pz 198 -1.168781 9 C py
Vector 54 Occ=0.000000D+00 E=-1.513547D-01
MO Center= -8.7D-02, -8.7D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.206967 9 C s 252 -2.006251 11 N py
41 1.829029 2 N s 107 1.455086 5 C py
14 -1.412236 1 O s 43 -1.173352 2 N py
44 1.130649 2 N pz 68 -1.135651 3 O s
250 -0.940137 11 N s 42 -0.856888 2 N px
Vector 55 Occ=0.000000D+00 E=-1.413742D-01
MO Center= -3.7D-01, -1.5D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.817994 2 N s 196 -2.698456 9 C s
44 2.174663 2 N pz 68 -1.944772 3 O s
199 -1.725216 9 C pz 105 1.707962 5 C s
43 -1.292048 2 N py 250 1.250241 11 N s
85 -1.216413 4 H s 276 -1.092858 13 H s
Vector 56 Occ=0.000000D+00 E=-1.320569D-01
MO Center= -2.3D-01, -3.8D-01, 4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.394562 7 N s 132 -6.215625 6 N s
68 3.263906 3 O s 41 -2.463032 2 N s
135 2.389022 6 N pz 162 2.366980 7 N pz
107 -2.274075 5 C py 43 -2.077229 2 N py
42 2.051493 2 N px 196 1.967445 9 C s
Vector 57 Occ=0.000000D+00 E=-1.214366D-01
MO Center= -3.7D-01, 8.0D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.079145 5 C py 176 -1.935625 8 H s
161 1.636486 7 N py 134 -1.620880 6 N py
196 -1.600693 9 C s 250 1.512265 11 N s
42 1.487941 2 N px 106 -1.198990 5 C px
41 1.187954 2 N s 43 -1.140260 2 N py
Vector 58 Occ=0.000000D+00 E=-1.199308D-01
MO Center= 2.9D-01, -6.4D-01, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.941550 9 C s 105 -2.779744 5 C s
250 -2.399321 11 N s 267 -2.139476 12 H s
134 -1.688634 6 N py 68 1.505782 3 O s
159 1.501588 7 N s 84 -1.264691 4 H s
162 1.151189 7 N pz 14 -1.073626 1 O s
Vector 59 Occ=0.000000D+00 E=-1.125220D-01
MO Center= 7.4D-01, 3.4D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.080999 5 C s 196 -4.596845 9 C s
108 -3.803156 5 C pz 14 2.616747 1 O s
43 2.593124 2 N py 199 -2.424809 9 C pz
267 -2.345637 12 H s 197 2.092091 9 C px
106 2.032798 5 C px 250 -1.600274 11 N s
Vector 60 Occ=0.000000D+00 E=-1.098958D-01
MO Center= 1.8D-02, 3.8D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.495116 12 H s 250 -1.973259 11 N s
105 -1.955109 5 C s 196 -1.756179 9 C s
133 1.478645 6 N px 132 1.446974 6 N s
134 -1.399177 6 N py 14 -1.196152 1 O s
135 -1.041295 6 N pz 41 1.010506 2 N s
Vector 61 Occ=0.000000D+00 E=-1.042362D-01
MO Center= 1.2D-01, 8.2D-01, -9.6D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.054305 9 C s 159 -8.145104 7 N s
132 6.847499 6 N s 105 -5.795160 5 C s
108 5.737375 5 C pz 199 4.628417 9 C pz
41 -4.448581 2 N s 107 -2.749703 5 C py
106 -2.659683 5 C px 135 -2.407722 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.950566D-02
MO Center= -4.2D-01, 1.8D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.769558 5 C s 196 -4.237092 9 C s
250 -2.939198 11 N s 199 -2.113268 9 C pz
41 -1.905254 2 N s 108 -1.821901 5 C pz
134 1.573222 6 N py 135 -1.518876 6 N pz
197 1.482478 9 C px 107 1.323957 5 C py
Vector 63 Occ=0.000000D+00 E=-8.869755D-02
MO Center= -1.1D-01, 6.6D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.874416 9 C s 105 -6.193563 5 C s
108 4.571595 5 C pz 107 -4.367716 5 C py
41 -4.312986 2 N s 199 3.113618 9 C pz
132 -3.041288 6 N s 160 -2.902501 7 N px
252 2.529195 11 N py 135 2.254323 6 N pz
Vector 64 Occ=0.000000D+00 E=-8.267300D-02
MO Center= -6.8D-01, -1.0D+00, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.763320 6 N s 43 -5.425560 2 N py
159 -5.193798 7 N s 107 5.049614 5 C py
41 4.551942 2 N s 196 -3.767869 9 C s
162 -3.301333 7 N pz 14 -2.964142 1 O s
250 2.927856 11 N s 135 -1.705357 6 N pz
Vector 65 Occ=0.000000D+00 E=-7.655681D-02
MO Center= -3.9D-02, -8.1D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.620337 2 N py 132 -3.593680 6 N s
159 2.801462 7 N s 106 2.733672 5 C px
14 2.679640 1 O s 196 2.582195 9 C s
108 2.011953 5 C pz 251 -1.977386 11 N px
42 -1.711813 2 N px 68 -1.668595 3 O s
Vector 66 Occ=0.000000D+00 E=-5.981135D-02
MO Center= 3.3D-01, -8.5D-01, -4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.292244 7 N s 132 -6.268836 6 N s
105 -5.486830 5 C s 196 4.155615 9 C s
135 3.642552 6 N pz 108 3.314006 5 C pz
107 -3.094700 5 C py 267 -2.428304 12 H s
160 -2.172898 7 N px 198 -2.020576 9 C py
Vector 67 Occ=0.000000D+00 E=-5.614247D-02
MO Center= 2.4D-02, -2.2D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.495629 9 C s 159 -8.042585 7 N s
41 -7.998326 2 N s 250 -7.408345 11 N s
105 5.547667 5 C s 101 3.074446 5 C s
132 3.071017 6 N s 68 2.225305 3 O s
43 -2.143309 2 N py 161 2.019833 7 N py
Vector 68 Occ=0.000000D+00 E=-5.394555D-02
MO Center= 6.2D-01, -8.0D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.560748 5 C s 41 -6.028995 2 N s
159 -5.559312 7 N s 44 -5.154112 2 N pz
253 -4.844185 11 N pz 132 4.584217 6 N s
196 -4.573374 9 C s 68 4.452558 3 O s
250 -2.901911 11 N s 43 -2.808378 2 N py
Vector 69 Occ=0.000000D+00 E=-4.389732D-02
MO Center= 1.2D-01, 2.0D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.941400 5 C s 196 -5.827784 9 C s
41 -4.980584 2 N s 132 4.444237 6 N s
161 3.322249 7 N py 175 -2.884622 8 H s
253 -2.772682 11 N pz 162 -2.477551 7 N pz
251 2.146914 11 N px 267 -2.092080 12 H s
Vector 70 Occ=0.000000D+00 E=-3.496406D-02
MO Center= -2.2D-01, -3.2D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.743041 7 N s 132 -11.600034 6 N s
135 5.469981 6 N pz 250 -4.365379 11 N s
134 -4.197258 6 N py 43 -3.726831 2 N py
162 3.427940 7 N pz 44 -3.208136 2 N pz
133 -2.791284 6 N px 106 2.588293 5 C px
Vector 71 Occ=0.000000D+00 E=-3.355946D-02
MO Center= -4.0D-01, -1.1D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.832615 5 C s 196 -5.632826 9 C s
42 2.879444 2 N px 108 -2.734853 5 C pz
14 -1.990249 1 O s 253 -1.990638 11 N pz
133 1.814025 6 N px 69 -1.787224 3 O px
44 1.741834 2 N pz 198 1.676598 9 C py
Vector 72 Occ=0.000000D+00 E=-2.591561D-02
MO Center= 2.7D-02, -1.4D-01, 7.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.128603 2 N s 250 -9.345057 11 N s
105 -8.673976 5 C s 196 5.518838 9 C s
44 -4.917050 2 N pz 108 -4.566585 5 C pz
107 3.603598 5 C py 14 -3.394211 1 O s
132 -2.976771 6 N s 159 -2.944585 7 N s
Vector 73 Occ=0.000000D+00 E=-1.929415D-02
MO Center= 6.1D-01, 3.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.798015 2 N s 132 -10.560465 6 N s
198 5.792240 9 C py 108 -5.414848 5 C pz
252 -4.980675 11 N py 162 4.779249 7 N pz
250 4.795771 11 N s 107 4.497398 5 C py
266 -4.154538 12 H s 159 3.608055 7 N s
Vector 74 Occ=0.000000D+00 E=-9.941665D-04
MO Center= -2.3D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.614117 9 C s 108 -9.164149 5 C pz
105 8.794842 5 C s 159 7.743188 7 N s
44 6.945757 2 N pz 106 6.149448 5 C px
68 -4.684455 3 O s 250 -4.690514 11 N s
42 -4.507235 2 N px 135 4.494393 6 N pz
Vector 75 Occ=0.000000D+00 E= 5.303558D-03
MO Center= -2.3D-01, 2.3D-01, 8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -12.233128 5 C pz 105 11.718646 5 C s
250 -11.294879 11 N s 196 -9.872165 9 C s
41 9.057933 2 N s 106 8.038048 5 C px
68 -6.584214 3 O s 43 6.550276 2 N py
42 -5.395243 2 N px 44 5.050855 2 N pz
Vector 76 Occ=0.000000D+00 E= 1.400008D-02
MO Center= -6.9D-03, -6.4D-01, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.325031 7 N s 132 -14.898544 6 N s
135 6.799700 6 N pz 250 -6.650699 11 N s
276 -6.123066 13 H s 42 5.673754 2 N px
162 5.568020 7 N pz 107 -5.095020 5 C py
15 -4.743819 1 O px 68 4.179690 3 O s
Vector 77 Occ=0.000000D+00 E= 2.603912D-02
MO Center= 7.0D-01, 6.5D-01, -7.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.760975 2 N s 196 -17.647778 9 C s
132 -14.079434 6 N s 105 11.978278 5 C s
108 -9.585660 5 C pz 107 8.961888 5 C py
159 5.750181 7 N s 106 5.603739 5 C px
199 -4.642372 9 C pz 14 -4.140071 1 O s
Vector 78 Occ=0.000000D+00 E= 2.716125D-02
MO Center= 6.4D-01, 6.1D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.759565 6 N s 159 -18.972160 7 N s
196 17.835830 9 C s 105 -13.852711 5 C s
108 13.294833 5 C pz 41 -11.306187 2 N s
135 -6.902658 6 N pz 107 -6.668070 5 C py
197 -4.110385 9 C px 106 -2.891507 5 C px
Vector 79 Occ=0.000000D+00 E= 3.937037D-02
MO Center= 1.1D-01, 2.3D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.135337 7 N s 134 -4.998702 6 N py
252 -4.969830 11 N py 266 -4.695490 12 H s
107 4.668073 5 C py 43 -4.033632 2 N py
108 -3.056380 5 C pz 135 2.810650 6 N pz
132 -2.568189 6 N s 192 2.470115 9 C s
Vector 80 Occ=0.000000D+00 E= 5.208042D-02
MO Center= -2.8D-01, 6.8D-01, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.814610 7 N s 132 36.591556 6 N s
41 18.041791 2 N s 196 -14.171365 9 C s
105 11.458981 5 C s 162 -11.023009 7 N pz
108 -10.879463 5 C pz 135 -10.166068 6 N pz
250 -6.545149 11 N s 160 6.145892 7 N px
Vector 81 Occ=0.000000D+00 E= 7.093970D-02
MO Center= 1.1D-02, 5.2D-01, -6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.151104 7 N s 132 -12.639103 6 N s
161 -6.645058 7 N py 223 -6.090960 10 O s
252 -5.474232 11 N py 135 4.391699 6 N pz
43 4.130819 2 N py 44 -4.147679 2 N pz
266 -3.844648 12 H s 68 3.732237 3 O s
Vector 82 Occ=0.000000D+00 E= 7.580101D-02
MO Center= 4.4D-01, 1.3D+00, -1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.986178 7 N s 132 -14.568902 6 N s
250 -9.990535 11 N s 161 -8.770485 7 N py
162 6.504341 7 N pz 44 -4.981331 2 N pz
252 -4.616040 11 N py 175 4.336403 8 H s
68 4.228827 3 O s 135 3.553104 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.396885D-02
MO Center= 8.3D-01, 7.3D-01, -1.6D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.300783 6 N s 159 -22.773585 7 N s
196 15.686584 9 C s 105 -14.670988 5 C s
41 -9.264827 2 N s 199 7.663991 9 C pz
108 7.159460 5 C pz 162 -6.528466 7 N pz
14 5.600675 1 O s 135 -5.257547 6 N pz
Vector 84 Occ=0.000000D+00 E= 8.727112D-02
MO Center= 1.1D+00, 1.8D-01, -1.8D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -20.786224 7 N s 132 19.205930 6 N s
105 -16.987139 5 C s 196 15.964737 9 C s
199 7.708870 9 C pz 108 7.568590 5 C pz
107 -6.437117 5 C py 135 -6.098076 6 N pz
134 5.715999 6 N py 43 4.611051 2 N py
Vector 85 Occ=0.000000D+00 E= 9.250018D-02
MO Center= 5.4D-01, -1.6D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 22.516995 5 C s 196 -21.659321 9 C s
43 12.613810 2 N py 14 12.280787 1 O s
132 -12.023361 6 N s 108 -10.340886 5 C pz
68 -9.503378 3 O s 159 7.668436 7 N s
199 -7.689843 9 C pz 42 -7.219150 2 N px
Vector 86 Occ=0.000000D+00 E= 9.621393D-02
MO Center= -2.3D-01, -6.1D-01, 7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.543388 2 N s 68 -13.030320 3 O s
14 -11.225609 1 O s 252 -7.287940 11 N py
105 -6.856771 5 C s 44 5.984334 2 N pz
84 5.701261 4 H s 70 5.544161 3 O py
135 -4.768133 6 N pz 132 4.325294 6 N s
Vector 87 Occ=0.000000D+00 E= 1.151215D-01
MO Center= -1.6D-03, 5.5D-02, -6.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.557141 6 N s 68 -9.154181 3 O s
41 9.073168 2 N s 159 6.825988 7 N s
44 4.128791 2 N pz 14 -3.790815 1 O s
135 3.548145 6 N pz 250 3.437946 11 N s
162 2.697009 7 N pz 42 -2.435591 2 N px
Vector 88 Occ=0.000000D+00 E= 1.410159D-01
MO Center= -1.5D-01, 1.8D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 54.648449 7 N s 132 -45.361151 6 N s
135 22.054481 6 N pz 134 -15.248025 6 N py
162 14.587415 7 N pz 14 -14.149998 1 O s
196 -12.440386 9 C s 43 -11.705519 2 N py
68 10.405040 3 O s 105 9.442395 5 C s
Vector 89 Occ=0.000000D+00 E= 1.612270D-01
MO Center= 2.8D-01, 5.5D-01, -6.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.896750 7 N s 132 13.004630 6 N s
196 8.084129 9 C s 105 -6.129914 5 C s
175 5.163526 8 H s 223 -3.769774 10 O s
84 -3.098362 4 H s 68 2.912321 3 O s
192 2.891052 9 C s 161 -2.760912 7 N py
Vector 90 Occ=0.000000D+00 E= 1.693981D-01
MO Center= -7.0D-01, -5.8D-01, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.907758 7 N s 132 -28.059424 6 N s
68 -15.382932 3 O s 135 11.113906 6 N pz
14 9.309906 1 O s 41 8.142232 2 N s
162 7.634310 7 N pz 43 6.643527 2 N py
134 -4.991877 6 N py 276 -4.803524 13 H s
Vector 91 Occ=0.000000D+00 E= 2.071721D-01
MO Center= -4.3D-01, -1.2D+00, 7.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.144752 7 N s 132 -17.374128 6 N s
135 7.659230 6 N pz 43 6.507872 2 N py
14 6.317448 1 O s 68 -5.810615 3 O s
250 -4.544936 11 N s 162 4.441185 7 N pz
253 -3.377881 11 N pz 71 3.320671 3 O pz
Vector 92 Occ=0.000000D+00 E= 2.175006D-01
MO Center= -4.5D-01, -9.8D-01, 1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.721246 7 N s 132 -17.282736 6 N s
135 9.192259 6 N pz 84 -6.750840 4 H s
134 -5.856669 6 N py 162 5.875073 7 N pz
276 -3.997851 13 H s 133 -3.753636 6 N px
71 3.558413 3 O pz 43 -3.375843 2 N py
Vector 93 Occ=0.000000D+00 E= 2.431705D-01
MO Center= -3.0D-01, -7.5D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.085018 2 N s 196 -10.734103 9 C s
108 -8.975437 5 C pz 105 8.442154 5 C s
14 -6.970961 1 O s 43 -6.585582 2 N py
44 5.973514 2 N pz 250 -5.762255 11 N s
84 -4.331940 4 H s 101 3.811548 5 C s
Vector 94 Occ=0.000000D+00 E= 2.577801D-01
MO Center= -1.2D-01, -4.6D-01, 5.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.929637 7 N s 41 -11.698750 2 N s
132 -10.843407 6 N s 68 9.549482 3 O s
135 6.923627 6 N pz 105 6.401170 5 C s
134 -5.413622 6 N py 162 5.391381 7 N pz
196 -4.497902 9 C s 103 -4.290923 5 C py
Vector 95 Occ=0.000000D+00 E= 2.602718D-01
MO Center= -1.0D-01, -2.1D-02, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.399024 3 O s 44 -10.022439 2 N pz
196 9.565967 9 C s 250 -9.199843 11 N s
43 -8.160612 2 N py 14 -7.227537 1 O s
41 -7.181001 2 N s 42 6.932109 2 N px
108 5.482306 5 C pz 159 -5.487631 7 N s
Vector 96 Occ=0.000000D+00 E= 2.681470D-01
MO Center= 2.6D-01, 9.5D-01, -1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.194810 6 N s 159 -11.986979 7 N s
135 -5.814963 6 N pz 175 -4.828491 8 H s
196 4.698147 9 C s 161 4.659250 7 N py
108 4.416328 5 C pz 41 -4.293780 2 N s
162 -4.214690 7 N pz 105 -3.954160 5 C s
Vector 97 Occ=0.000000D+00 E= 2.781157D-01
MO Center= 3.3D-01, 4.7D-02, -4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.971621 6 N s 159 -10.917283 7 N s
105 -7.833200 5 C s 108 5.986871 5 C pz
250 5.607732 11 N s 196 5.578141 9 C s
135 -4.309143 6 N pz 223 -3.377099 10 O s
106 -3.268380 5 C px 43 -3.135040 2 N py
Vector 98 Occ=0.000000D+00 E= 2.843782D-01
MO Center= 4.8D-01, 4.9D-01, -9.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.284843 7 N s 250 -10.252902 11 N s
175 -7.482886 8 H s 161 6.951314 7 N py
266 6.782822 12 H s 132 -6.155756 6 N s
105 5.809391 5 C s 252 3.674916 11 N py
135 3.644933 6 N pz 246 -3.241874 11 N s
Vector 99 Occ=0.000000D+00 E= 2.925337D-01
MO Center= 4.0D-01, -1.7D-01, -6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.116543 7 N s 132 7.644553 6 N s
196 5.522847 9 C s 68 5.448480 3 O s
44 -4.617537 2 N pz 108 3.948545 5 C pz
43 -3.637322 2 N py 105 -3.650415 5 C s
42 3.044217 2 N px 14 -3.007899 1 O s
Vector 100 Occ=0.000000D+00 E= 3.236737D-01
MO Center= 7.0D-02, -4.8D-02, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.660761 2 N s 159 -9.828127 7 N s
108 -9.050882 5 C pz 196 -8.910361 9 C s
68 -7.573509 3 O s 105 5.187913 5 C s
132 4.770680 6 N s 107 4.397712 5 C py
106 4.059744 5 C px 252 -3.924361 11 N py
Vector 101 Occ=0.000000D+00 E= 3.358292D-01
MO Center= 2.7D-01, 4.2D-01, -5.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.944116 6 N s 159 -3.867984 7 N s
251 -2.623248 11 N px 160 2.486651 7 N px
135 -2.274494 6 N pz 266 2.224968 12 H s
162 -2.104007 7 N pz 134 1.899631 6 N py
42 -1.758675 2 N px 253 1.688493 11 N pz
Vector 102 Occ=0.000000D+00 E= 3.365794D-01
MO Center= -2.0D-01, 1.3D-01, 1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.996843 7 N s 105 -5.310698 5 C s
41 4.518008 2 N s 101 4.243835 5 C s
68 -3.805490 3 O s 103 -3.718734 5 C py
132 -3.570209 6 N s 162 3.167600 7 N pz
249 -3.025545 11 N pz 135 2.991292 6 N pz
Vector 103 Occ=0.000000D+00 E= 3.439485D-01
MO Center= -2.3D-01, 5.2D-01, -1.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.646543 2 N s 42 -3.384515 2 N px
43 2.886614 2 N py 105 -2.826704 5 C s
68 -2.607506 3 O s 104 -2.500517 5 C pz
106 2.434516 5 C px 102 2.383153 5 C px
132 -2.233277 6 N s 159 1.993021 7 N s
Vector 104 Occ=0.000000D+00 E= 3.641355D-01
MO Center= 4.5D-02, 1.0D-01, 6.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.693967 2 N s 159 11.011871 7 N s
101 -7.300703 5 C s 108 -7.309882 5 C pz
250 -6.996492 11 N s 196 -5.892071 9 C s
194 -4.553640 9 C py 132 -4.498084 6 N s
192 4.290569 9 C s 135 3.427492 6 N pz
Vector 105 Occ=0.000000D+00 E= 3.832908D-01
MO Center= -2.1D-01, 6.1D-01, -1.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.280270 11 N s 132 5.722515 6 N s
159 -5.519128 7 N s 162 -3.699817 7 N pz
105 -3.519199 5 C s 246 3.131160 11 N s
106 -3.049026 5 C px 108 2.789461 5 C pz
104 2.552118 5 C pz 128 -2.418545 6 N s
Vector 106 Occ=0.000000D+00 E= 3.915401D-01
MO Center= -1.4D-01, -5.2D-01, 5.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.284328 2 N s 105 7.683511 5 C s
101 6.942911 5 C s 196 -6.823503 9 C s
14 -5.916448 1 O s 43 -5.653361 2 N py
250 -4.259832 11 N s 159 4.169325 7 N s
108 -4.076429 5 C pz 266 -3.468308 12 H s
Vector 107 Occ=0.000000D+00 E= 3.985486D-01
MO Center= -4.3D-01, -5.9D-02, 6.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.393876 7 N s 132 -7.868743 6 N s
41 -7.386965 2 N s 43 -7.076831 2 N py
135 6.464366 6 N pz 68 6.034554 3 O s
134 -5.611064 6 N py 250 5.594884 11 N s
104 5.183351 5 C pz 44 -3.758847 2 N pz
Vector 108 Occ=0.000000D+00 E= 4.208741D-01
MO Center= 1.8D-01, 4.9D-02, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.053798 5 C s 196 -5.563291 9 C s
44 3.626243 2 N pz 108 -3.162168 5 C pz
68 -2.989531 3 O s 41 -2.281451 2 N s
175 -2.105480 8 H s 106 2.075177 5 C px
101 2.042576 5 C s 104 1.984102 5 C pz
Vector 109 Occ=0.000000D+00 E= 4.276966D-01
MO Center= -5.0D-02, 5.1D-01, 2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.105771 2 N s 132 -11.348196 6 N s
161 -6.693113 7 N py 252 -6.672162 11 N py
250 -6.459823 11 N s 159 6.002779 7 N s
104 -5.284966 5 C pz 128 -4.963616 6 N s
155 4.530049 7 N s 107 4.498113 5 C py
Vector 110 Occ=0.000000D+00 E= 4.306087D-01
MO Center= -1.7D-01, 1.6D-01, 6.9D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.424077 5 C s 159 16.845682 7 N s
132 -15.287486 6 N s 196 -12.214623 9 C s
41 -9.639851 2 N s 101 9.456745 5 C s
108 -7.499405 5 C pz 135 7.146776 6 N pz
134 -4.017081 6 N py 14 3.845951 1 O s
Vector 111 Occ=0.000000D+00 E= 4.484925D-01
MO Center= -8.7D-02, 2.4D-01, 3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.317831 5 C s 196 -9.343339 9 C s
159 5.710810 7 N s 108 -5.393492 5 C pz
223 5.188246 10 O s 250 -4.719122 11 N s
42 -4.683489 2 N px 44 4.465746 2 N pz
106 4.412855 5 C px 101 4.335474 5 C s
Vector 112 Occ=0.000000D+00 E= 4.528502D-01
MO Center= -1.1D-01, 4.4D-01, 4.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.818238 6 N s 159 -6.503096 7 N s
103 -6.020135 5 C py 223 5.838944 10 O s
192 -5.248201 9 C s 196 -5.127829 9 C s
44 4.587636 2 N pz 104 4.179402 5 C pz
14 -4.090974 1 O s 68 -4.080236 3 O s
Vector 113 Occ=0.000000D+00 E= 4.742839D-01
MO Center= 8.4D-02, -4.9D-01, 1.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.538851 9 C s 41 8.322406 2 N s
101 7.458246 5 C s 250 -6.319659 11 N s
14 -5.287933 1 O s 252 -4.465805 11 N py
108 -4.292890 5 C pz 105 3.739094 5 C s
68 -3.603770 3 O s 37 -2.948624 2 N s
Vector 114 Occ=0.000000D+00 E= 4.765993D-01
MO Center= 2.0D-01, -1.4D-03, -2.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.233727 6 N s 159 -15.557896 7 N s
196 12.265091 9 C s 41 -9.587586 2 N s
192 7.169661 9 C s 135 -7.055606 6 N pz
108 6.959114 5 C pz 223 -6.770545 10 O s
101 5.244146 5 C s 195 -4.704767 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.108778D-01
MO Center= -2.8D-01, -2.5D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.622085 2 N s 132 -5.624098 6 N s
14 -4.493960 1 O s 192 4.220056 9 C s
108 -3.966066 5 C pz 159 3.800342 7 N s
196 -3.617564 9 C s 101 3.580391 5 C s
105 3.577609 5 C s 250 -3.439501 11 N s
Vector 116 Occ=0.000000D+00 E= 5.250344D-01
MO Center= 4.1D-02, 9.9D-01, -6.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.294199 6 N s 159 -13.703728 7 N s
223 -8.035799 10 O s 195 -5.603132 9 C pz
250 5.176413 11 N s 105 -5.111111 5 C s
162 -5.068072 7 N pz 135 -5.014377 6 N pz
196 3.739586 9 C s 134 3.574476 6 N py
Vector 117 Occ=0.000000D+00 E= 5.301053D-01
MO Center= 5.1D-02, 7.9D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.259885 6 N s 159 -9.211111 7 N s
192 4.303416 9 C s 196 4.112315 9 C s
105 -3.485910 5 C s 161 2.471245 7 N py
194 2.413254 9 C py 155 -2.156852 7 N s
41 2.131030 2 N s 162 -1.722746 7 N pz
Vector 118 Occ=0.000000D+00 E= 5.448903D-01
MO Center= 3.6D-01, 2.4D-01, -5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.519133 7 N s 41 -7.679808 2 N s
192 -7.347572 9 C s 132 -6.620150 6 N s
250 6.537021 11 N s 196 -6.055513 9 C s
161 -4.583219 7 N py 157 -4.091746 7 N py
105 3.595743 5 C s 195 -3.587544 9 C pz
Vector 119 Occ=0.000000D+00 E= 5.529083D-01
MO Center= 4.0D-01, 3.1D-01, -7.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.845485 6 N s 159 -5.839310 7 N s
196 1.744779 9 C s 162 -1.581791 7 N pz
135 -1.427940 6 N pz 105 -1.401808 5 C s
250 -1.393810 11 N s 102 1.350922 5 C px
41 1.264352 2 N s 192 1.131008 9 C s
Vector 120 Occ=0.000000D+00 E= 5.788547D-01
MO Center= 1.6D-01, -2.1D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.058049 7 N s 132 13.035747 6 N s
155 5.658609 7 N s 101 -5.605300 5 C s
37 4.294739 2 N s 162 -4.179097 7 N pz
135 -3.799674 6 N pz 246 3.814481 11 N s
250 -3.382490 11 N s 41 3.179031 2 N s
Vector 121 Occ=0.000000D+00 E= 5.802038D-01
MO Center= 4.8D-02, -1.3D+00, 8.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.487722 5 C s 192 3.470582 9 C s
250 -2.775773 11 N s 10 -2.326744 1 O s
275 2.243659 13 H s 11 2.080913 1 O px
248 -1.924678 11 N py 161 1.816665 7 N py
12 1.726745 1 O py 175 -1.649195 8 H s
Vector 122 Occ=0.000000D+00 E= 6.228050D-01
MO Center= 1.3D-01, -2.1D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.269995 5 C s 132 -8.676602 6 N s
196 -8.464767 9 C s 246 5.569352 11 N s
104 4.394710 5 C pz 192 -4.228364 9 C s
44 3.944846 2 N pz 101 3.963980 5 C s
159 3.581436 7 N s 68 -3.551007 3 O s
Vector 123 Occ=0.000000D+00 E= 6.440229D-01
MO Center= -3.4D-01, 4.5D-01, 4.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.410363 6 N s 159 -11.758776 7 N s
68 -7.483037 3 O s 43 6.020546 2 N py
103 -6.040144 5 C py 135 -5.117572 6 N pz
250 -4.863377 11 N s 14 4.774544 1 O s
107 -4.774543 5 C py 161 -4.582074 7 N py
Vector 124 Occ=0.000000D+00 E= 6.573864D-01
MO Center= 1.8D-01, 4.2D-01, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.150067 2 N s 250 -5.216824 11 N s
159 4.772324 7 N s 252 -4.617716 11 N py
132 -4.240576 6 N s 266 -4.215647 12 H s
248 -4.046505 11 N py 103 3.998506 5 C py
155 -3.570559 7 N s 161 -3.508321 7 N py
Vector 125 Occ=0.000000D+00 E= 6.768185D-01
MO Center= 4.4D-01, 2.1D-01, -8.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.309076 6 N s 159 -5.429300 7 N s
41 -4.660526 2 N s 196 3.905275 9 C s
192 2.995815 9 C s 108 2.600254 5 C pz
68 2.581688 3 O s 105 -2.421903 5 C s
161 2.125946 7 N py 43 -2.025879 2 N py
Vector 126 Occ=0.000000D+00 E= 6.916794D-01
MO Center= -2.3D-01, -1.0D-01, 5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.690581 6 N s 159 -9.433335 7 N s
196 7.978129 9 C s 105 -5.224537 5 C s
192 4.910711 9 C s 41 -3.831616 2 N s
101 -3.836734 5 C s 128 3.203679 6 N s
250 -3.219082 11 N s 108 3.179671 5 C pz
Vector 127 Occ=0.000000D+00 E= 7.069518D-01
MO Center= -1.6D-01, -2.4D-02, 3.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.190369 7 N s 132 -7.960480 6 N s
246 -7.889300 11 N s 101 7.535234 5 C s
196 6.067276 9 C s 41 -5.731798 2 N s
195 3.813925 9 C pz 135 3.696736 6 N pz
175 -3.403361 8 H s 192 3.392105 9 C s
Vector 128 Occ=0.000000D+00 E= 7.076701D-01
MO Center= -3.3D-01, -2.6D-01, 8.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.663659 7 N s 68 5.520853 3 O s
132 -5.284378 6 N s 246 3.864856 11 N s
14 -3.556340 1 O s 101 -3.505574 5 C s
43 -3.460161 2 N py 155 -3.181317 7 N s
42 3.065507 2 N px 104 2.743702 5 C pz
Vector 129 Occ=0.000000D+00 E= 7.224676D-01
MO Center= -5.7D-01, -3.5D-01, 1.5D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.826286 1 O s 159 -6.234182 7 N s
132 5.201927 6 N s 192 -4.420115 9 C s
43 4.102121 2 N py 39 3.912365 2 N py
195 -3.212525 9 C pz 68 -3.115844 3 O s
155 2.997139 7 N s 252 2.475488 11 N py
Vector 130 Occ=0.000000D+00 E= 7.503542D-01
MO Center= 1.4D-01, -8.1D-02, -4.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.804124 7 N s 132 -11.340083 6 N s
161 -5.830743 7 N py 101 5.572937 5 C s
250 -4.551782 11 N s 162 4.319118 7 N pz
155 -4.026990 7 N s 135 3.580303 6 N pz
107 -3.273281 5 C py 252 -3.136749 11 N py
Vector 131 Occ=0.000000D+00 E= 7.599953D-01
MO Center= 8.1D-02, 3.1D-01, 1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.025901 6 N s 159 -7.014576 7 N s
68 3.509994 3 O s 14 -2.820876 1 O s
135 -2.320191 6 N pz 64 1.990778 3 O s
192 1.938325 9 C s 39 -1.861834 2 N py
250 -1.795757 11 N s 12 -1.729154 1 O py
Vector 132 Occ=0.000000D+00 E= 7.691985D-01
MO Center= -2.7D-01, 9.8D-02, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.373055 7 N s 132 -10.611362 6 N s
135 4.431068 6 N pz 101 3.373078 5 C s
162 3.189991 7 N pz 68 -3.126469 3 O s
134 -2.984475 6 N py 64 -2.734133 3 O s
37 2.225632 2 N s 160 -2.023899 7 N px
Vector 133 Occ=0.000000D+00 E= 7.985519D-01
MO Center= -1.9D-01, -3.7D-01, 6.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.860080 7 N s 135 4.565654 6 N pz
41 -4.478256 2 N s 132 -4.417074 6 N s
39 3.649829 2 N py 134 -3.593580 6 N py
192 3.343095 9 C s 103 -2.958805 5 C py
223 -2.948751 10 O s 246 -2.621448 11 N s
Vector 134 Occ=0.000000D+00 E= 8.024825D-01
MO Center= 1.0D+00, 3.4D-01, -1.9D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.342711 6 N s 159 -2.715867 7 N s
14 -2.479625 1 O s 43 -1.650315 2 N py
105 -1.453570 5 C s 192 1.418541 9 C s
198 -1.408579 9 C py 220 -1.392461 10 O px
196 1.362712 9 C s 107 1.205138 5 C py
Vector 135 Occ=0.000000D+00 E= 8.192642D-01
MO Center= 1.1D+00, 2.2D-01, -1.6D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.512214 7 N s 132 10.097335 6 N s
192 9.769646 9 C s 41 6.002416 2 N s
223 -5.187374 10 O s 219 -4.359586 10 O s
135 -4.328016 6 N pz 105 4.246999 5 C s
68 -3.395896 3 O s 162 -3.202861 7 N pz
Vector 136 Occ=0.000000D+00 E= 8.322051D-01
MO Center= 4.9D-01, 2.4D-01, -1.0D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.058727 6 N s 159 -12.876771 7 N s
105 -7.328329 5 C s 196 7.218438 9 C s
101 4.515210 5 C s 14 -4.351087 1 O s
192 -4.296378 9 C s 43 -4.245238 2 N py
199 3.700922 9 C pz 135 -3.516601 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.440214D-01
MO Center= 2.4D-01, -1.1D-01, 1.2D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.128118 6 N s 159 -5.088552 7 N s
196 3.668798 9 C s 101 3.614865 5 C s
41 -3.261753 2 N s 37 -3.167588 2 N s
250 -2.705301 11 N s 105 -2.637935 5 C s
107 -2.324891 5 C py 108 2.217237 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.572892D-01
MO Center= 9.0D-02, 2.7D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.952566 2 N s 159 3.834774 7 N s
101 -3.371147 5 C s 132 -3.381763 6 N s
250 3.246242 11 N s 105 -2.773778 5 C s
196 2.264151 9 C s 246 2.123360 11 N s
68 -1.819833 3 O s 135 1.499977 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.623519D-01
MO Center= 4.4D-01, 3.2D-02, -5.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.490623 7 N s 132 -14.102751 6 N s
101 -8.215454 5 C s 135 5.516500 6 N pz
246 4.856108 11 N s 162 3.984314 7 N pz
44 -3.927790 2 N pz 68 3.500232 3 O s
14 3.407384 1 O s 37 3.213702 2 N s
Vector 140 Occ=0.000000D+00 E= 8.907550D-01
MO Center= -1.1D-01, -9.4D-02, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.360284 3 O s 37 -5.694097 2 N s
105 5.581523 5 C s 41 -4.462477 2 N s
246 -4.285955 11 N s 155 -4.161812 7 N s
196 -4.045049 9 C s 192 3.618939 9 C s
195 3.343214 9 C pz 101 3.284668 5 C s
Vector 141 Occ=0.000000D+00 E= 9.127291D-01
MO Center= -2.7D-02, 7.5D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.614001 6 N s 159 -10.399842 7 N s
128 -7.448118 6 N s 196 6.781478 9 C s
103 6.393486 5 C py 155 6.270856 7 N s
105 -6.071942 5 C s 41 -5.880724 2 N s
108 4.795643 5 C pz 192 -4.717600 9 C s
Vector 142 Occ=0.000000D+00 E= 9.457993D-01
MO Center= 4.0D-03, -5.4D-01, 3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.790735 5 C pz 101 -4.953292 5 C s
246 4.735371 11 N s 249 4.404444 11 N pz
43 -4.282246 2 N py 102 -3.809061 5 C px
250 3.692147 11 N s 37 -3.564980 2 N s
14 -3.522923 1 O s 247 -2.876594 11 N px
Vector 143 Occ=0.000000D+00 E= 9.809447D-01
MO Center= -7.6D-02, -2.5D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.876324 9 C s 101 5.611703 5 C s
41 -4.643466 2 N s 37 -4.163449 2 N s
128 2.712161 6 N s 105 2.568756 5 C s
158 -2.500664 7 N pz 156 2.259251 7 N px
103 -2.211188 5 C py 196 -2.066302 9 C s
Vector 144 Occ=0.000000D+00 E= 9.958207D-01
MO Center= 4.0D-01, -4.6D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.586078 9 C s 101 8.254872 5 C s
249 -6.912379 11 N pz 159 5.427874 7 N s
194 5.360256 9 C py 132 -5.119313 6 N s
41 -3.917214 2 N s 195 -3.255716 9 C pz
247 3.132509 11 N px 246 2.934132 11 N s
Vector 145 Occ=0.000000D+00 E= 1.019932D+00
MO Center= 1.3D-01, 4.2D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -4.483386 7 N py 128 4.203601 6 N s
175 3.113602 8 H s 252 -3.032410 11 N py
155 -2.938271 7 N s 194 -2.950642 9 C py
246 -2.891925 11 N s 158 -2.820883 7 N pz
132 -2.667575 6 N s 43 2.608004 2 N py
Vector 146 Occ=0.000000D+00 E= 1.027487D+00
MO Center= -1.3D-01, -5.3D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.929677 2 N s 104 -4.797520 5 C pz
37 4.250175 2 N s 192 3.339015 9 C s
246 -3.168995 11 N s 158 3.087798 7 N pz
276 -2.980523 13 H s 128 -2.651148 6 N s
250 -2.605764 11 N s 10 2.151748 1 O s
Vector 147 Occ=0.000000D+00 E= 1.043830D+00
MO Center= 3.7D-02, 1.2D-01, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.967919 6 N s 159 2.434241 7 N s
155 -2.306307 7 N s 196 -2.227140 9 C s
132 -2.117849 6 N s 192 2.004214 9 C s
104 1.956870 5 C pz 249 1.954268 11 N pz
103 -1.900754 5 C py 84 -1.861788 4 H s
Vector 148 Occ=0.000000D+00 E= 1.055195D+00
MO Center= 7.9D-02, 4.7D-01, -3.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.763172 7 N s 128 7.549789 6 N s
132 -7.164705 6 N s 158 -5.973254 7 N pz
192 -5.026229 9 C s 246 -4.877799 11 N s
266 3.837360 12 H s 194 -3.785383 9 C py
250 -3.675818 11 N s 156 3.495259 7 N px
Vector 149 Occ=0.000000D+00 E= 1.074667D+00
MO Center= -3.6D-01, -4.8D-01, 1.1D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.256282 5 C s 159 8.310420 7 N s
37 -6.635823 2 N s 132 -6.275375 6 N s
84 -4.812335 4 H s 68 4.545106 3 O s
192 -4.309307 9 C s 105 4.089039 5 C s
196 -3.961901 9 C s 103 -3.428711 5 C py
Vector 150 Occ=0.000000D+00 E= 1.082866D+00
MO Center= 1.8D-01, 4.2D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.584676 7 N s 101 6.897104 5 C s
105 6.280055 5 C s 246 -5.350238 11 N s
250 -5.317423 11 N s 196 -4.936387 9 C s
132 -4.488745 6 N s 108 -4.245681 5 C pz
37 -3.725852 2 N s 155 3.721942 7 N s
Vector 151 Occ=0.000000D+00 E= 1.151104D+00
MO Center= -4.0D-02, -5.6D-02, -7.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.240799 6 N s 159 -4.477322 7 N s
14 4.335114 1 O s 155 2.923843 7 N s
135 -2.299459 6 N pz 248 -2.137298 11 N py
162 -2.060325 7 N pz 276 -2.039494 13 H s
175 -2.024306 8 H s 266 -2.030991 12 H s
Vector 152 Occ=0.000000D+00 E= 1.168647D+00
MO Center= 2.3D-01, 6.1D-01, -6.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.316474 6 N s 14 4.233822 1 O s
68 -3.508856 3 O s 175 -3.396544 8 H s
43 3.244191 2 N py 159 -3.117796 7 N s
219 -2.752789 10 O s 155 2.520891 7 N s
161 2.292512 7 N py 250 2.114836 11 N s
Vector 153 Occ=0.000000D+00 E= 1.186728D+00
MO Center= 3.7D-02, 9.7D-02, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.762164 3 O s 101 -4.507297 5 C s
194 -4.127571 9 C py 249 3.548040 11 N pz
248 -3.490831 11 N py 103 3.446055 5 C py
39 -2.833249 2 N py 250 -2.782030 11 N s
40 -2.602958 2 N pz 37 2.337049 2 N s
Vector 154 Occ=0.000000D+00 E= 1.239371D+00
MO Center= -1.4D-02, -4.3D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.420011 2 N s 14 -7.551866 1 O s
68 -7.561243 3 O s 108 -5.438391 5 C pz
196 -5.227478 9 C s 132 -4.471146 6 N s
159 4.331193 7 N s 248 -3.518050 11 N py
44 3.410386 2 N pz 246 -3.364653 11 N s
Vector 155 Occ=0.000000D+00 E= 1.241788D+00
MO Center= 2.7D-01, 1.9D-02, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.188851 2 N s 159 6.657153 7 N s
132 -5.775730 6 N s 14 -4.507269 1 O s
68 -4.314507 3 O s 108 -3.018499 5 C pz
196 -2.976331 9 C s 252 -2.679843 11 N py
266 -2.677828 12 H s 246 -2.401299 11 N s
Vector 156 Occ=0.000000D+00 E= 1.279455D+00
MO Center= 9.4D-02, 7.7D-02, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.389934 9 C s 14 -4.341906 1 O s
157 3.753054 7 N py 248 -3.581167 11 N py
43 -2.984690 2 N py 155 -2.964602 7 N s
175 -2.744673 8 H s 161 2.727312 7 N py
219 -2.537756 10 O s 246 -2.446483 11 N s
Vector 157 Occ=0.000000D+00 E= 1.295180D+00
MO Center= -3.0D-01, -9.9D-02, 6.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.399025 3 O s 14 -8.328666 1 O s
43 -5.911132 2 N py 64 -3.619305 3 O s
42 3.589148 2 N px 44 -3.569312 2 N pz
155 -3.289895 7 N s 157 2.837845 7 N py
195 2.543048 9 C pz 10 2.342866 1 O s
Vector 158 Occ=0.000000D+00 E= 1.314632D+00
MO Center= 1.7D-01, -1.4D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.314888 2 N s 104 -5.954844 5 C pz
192 4.440187 9 C s 105 -3.986968 5 C s
37 3.416710 2 N s 40 -2.981228 2 N pz
219 -2.853723 10 O s 103 2.828866 5 C py
102 2.796321 5 C px 196 2.672903 9 C s
Vector 159 Occ=0.000000D+00 E= 1.319063D+00
MO Center= -3.8D-01, -3.0D-01, 9.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.618053 2 N s 132 -6.376442 6 N s
159 6.368804 7 N s 68 -5.343966 3 O s
64 4.936357 3 O s 135 3.811762 6 N pz
157 3.536116 7 N py 108 -3.435620 5 C pz
103 3.217880 5 C py 196 -3.176448 9 C s
Vector 160 Occ=0.000000D+00 E= 1.336301D+00
MO Center= -1.4D-01, 1.2D-02, 3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.998615 7 N s 132 -6.041949 6 N s
14 5.825323 1 O s 196 -5.715384 9 C s
105 5.107700 5 C s 68 -3.745314 3 O s
103 3.685755 5 C py 192 3.584060 9 C s
108 -3.366061 5 C pz 135 2.946114 6 N pz
Vector 161 Occ=0.000000D+00 E= 1.343671D+00
MO Center= -7.3D-02, -1.1D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.695952 6 N s 159 -5.553868 7 N s
14 -5.025239 1 O s 68 4.595150 3 O s
192 3.787430 9 C s 196 3.225980 9 C s
64 -3.032964 3 O s 246 -2.772254 11 N s
37 2.749773 2 N s 105 -2.743635 5 C s
Vector 162 Occ=0.000000D+00 E= 1.345758D+00
MO Center= -2.6D-01, -3.4D-01, 6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.778804 2 N s 192 4.628079 9 C s
132 3.952030 6 N s 104 -3.691404 5 C pz
159 -3.703543 7 N s 219 -3.183086 10 O s
246 -2.716571 11 N s 101 -2.401175 5 C s
64 -2.164676 3 O s 102 2.111327 5 C px
Vector 163 Occ=0.000000D+00 E= 1.376134D+00
MO Center= -2.1D-01, -5.0D-01, 6.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.011082 3 O s 101 -6.313228 5 C s
105 -5.395189 5 C s 44 -4.393074 2 N pz
37 4.345966 2 N s 195 -4.235522 9 C pz
246 4.036850 11 N s 219 -3.969313 10 O s
43 -3.902114 2 N py 196 3.798620 9 C s
Vector 164 Occ=0.000000D+00 E= 1.403111D+00
MO Center= 7.1D-02, 1.4D-01, 1.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.165419 9 C s 128 -7.088396 6 N s
219 -6.424650 10 O s 41 4.589851 2 N s
195 -4.169851 9 C pz 101 4.142909 5 C s
158 4.034580 7 N pz 68 -3.483715 3 O s
157 -3.361102 7 N py 223 -3.177731 10 O s
Vector 165 Occ=0.000000D+00 E= 1.407294D+00
MO Center= 4.3D-01, 4.8D-02, -6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.832588 5 C s 246 -5.494015 11 N s
159 5.010048 7 N s 250 -4.895243 11 N s
105 4.749421 5 C s 132 -4.539087 6 N s
37 -4.082867 2 N s 248 -3.949077 11 N py
249 -3.903606 11 N pz 247 3.590451 11 N px
Vector 166 Occ=0.000000D+00 E= 1.441087D+00
MO Center= -2.5D-01, -1.4D-01, 5.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.040930 5 C s 37 12.913082 2 N s
104 -7.757399 5 C pz 132 5.766908 6 N s
159 -5.571509 7 N s 39 5.038700 2 N py
102 4.488415 5 C px 14 4.391534 1 O s
40 -4.138722 2 N pz 105 -4.086106 5 C s
Vector 167 Occ=0.000000D+00 E= 1.509691D+00
MO Center= 5.2D-01, 4.1D-01, -9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.536108 2 N s 68 -2.902739 3 O s
196 -2.649039 9 C s 128 -2.609983 6 N s
195 2.435428 9 C pz 105 2.416350 5 C s
132 -2.150443 6 N s 101 2.105821 5 C s
155 2.052735 7 N s 108 -1.966500 5 C pz
Vector 168 Occ=0.000000D+00 E= 1.525404D+00
MO Center= 1.5D-01, 2.7D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.126294 6 N s 155 -6.675114 7 N s
41 -6.447875 2 N s 37 -6.131239 2 N s
246 -4.950181 11 N s 265 4.709683 12 H s
159 4.577435 7 N s 103 -4.386342 5 C py
101 4.057052 5 C s 248 3.954606 11 N py
Vector 169 Occ=0.000000D+00 E= 1.596345D+00
MO Center= -1.3D-01, 5.8D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.585477 5 C s 128 -8.994083 6 N s
246 -6.166209 11 N s 192 4.784029 9 C s
41 -3.881339 2 N s 103 3.713932 5 C py
130 2.891707 6 N py 219 -2.807149 10 O s
104 -2.760429 5 C pz 132 -2.411093 6 N s
Vector 170 Occ=0.000000D+00 E= 1.618921D+00
MO Center= 3.9D-01, 2.4D-01, -7.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.745310 6 N s 246 -10.333859 11 N s
159 -9.647845 7 N s 192 9.481661 9 C s
101 6.849147 5 C s 103 -5.462488 5 C py
37 -4.538941 2 N s 195 4.306162 9 C pz
155 -4.206416 7 N s 135 -2.871121 6 N pz
Vector 171 Occ=0.000000D+00 E= 1.641700D+00
MO Center= -9.8D-02, 3.3D-01, 6.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.861657 7 N s 155 14.607234 7 N s
132 11.890180 6 N s 128 -10.148803 6 N s
192 -5.492829 9 C s 195 -5.477752 9 C pz
131 5.172605 6 N pz 135 -4.818387 6 N pz
158 4.778669 7 N pz 250 4.074477 11 N s
Vector 172 Occ=0.000000D+00 E= 1.656846D+00
MO Center= 1.7D-01, -7.2D-02, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.668767 11 N s 159 7.941764 7 N s
155 -7.445686 7 N s 132 -6.824899 6 N s
128 5.465688 6 N s 101 -4.599060 5 C s
192 -4.595482 9 C s 265 -3.040354 12 H s
104 3.017796 5 C pz 162 2.994376 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.659132D+00
MO Center= -1.7D-01, -4.1D-01, 6.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.706840 6 N s 155 -6.635217 7 N s
246 -5.675950 11 N s 192 5.225721 9 C s
195 4.316970 9 C pz 250 -3.908999 11 N s
103 -3.366577 5 C py 105 2.681963 5 C s
101 -2.250928 5 C s 157 2.234169 7 N py
Vector 174 Occ=0.000000D+00 E= 1.737464D+00
MO Center= 1.4D-01, 8.7D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.473813 11 N s 192 -4.812030 9 C s
174 4.339072 8 H s 195 -4.187008 9 C pz
161 -3.734671 7 N py 157 -3.501769 7 N py
155 -3.448791 7 N s 196 -3.436031 9 C s
101 -3.405903 5 C s 175 2.919835 8 H s
Vector 175 Occ=0.000000D+00 E= 1.776112D+00
MO Center= 6.3D-01, 1.8D-01, -1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.492001 2 N s 10 1.460965 1 O s
159 -1.430615 7 N s 132 1.422447 6 N s
207 1.097892 9 C d 0 11 -1.033700 1 O px
220 1.035855 10 O px 43 -1.020212 2 N py
275 -0.979381 13 H s 37 -0.925596 2 N s
Vector 176 Occ=0.000000D+00 E= 1.796789D+00
MO Center= -2.9D-02, -6.2D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.500626 2 N s 10 3.434343 1 O s
275 -2.841910 13 H s 11 -2.179953 1 O px
101 -1.829009 5 C s 108 -1.656967 5 C pz
104 -1.312509 5 C pz 107 1.203106 5 C py
250 -1.203642 11 N s 282 -1.133421 13 H py
Vector 177 Occ=0.000000D+00 E= 1.850359D+00
MO Center= 6.1D-02, 2.5D-01, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.924471 2 N s 103 4.871016 5 C py
174 -4.047278 8 H s 104 -3.682237 5 C pz
155 3.617611 7 N s 37 3.491946 2 N s
40 -3.070590 2 N pz 108 -2.637426 5 C pz
107 2.441454 5 C py 132 -2.433252 6 N s
Vector 178 Occ=0.000000D+00 E= 1.859413D+00
MO Center= 2.2D-02, -2.6D-01, 2.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.902653 5 C s 128 -4.627315 6 N s
250 -4.514122 11 N s 105 3.508199 5 C s
265 -3.512081 12 H s 10 -2.847728 1 O s
41 -2.780955 2 N s 83 -2.640899 4 H s
248 -2.483553 11 N py 275 2.474970 13 H s
Vector 179 Occ=0.000000D+00 E= 1.921983D+00
MO Center= -7.7D-02, -8.8D-01, 5.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.962886 13 H s 10 -4.170794 1 O s
265 3.698675 12 H s 246 -3.120970 11 N s
250 2.859195 11 N s 41 -2.623911 2 N s
11 2.318937 1 O px 37 2.204116 2 N s
108 2.179389 5 C pz 101 -2.097671 5 C s
Vector 180 Occ=0.000000D+00 E= 1.961167D+00
MO Center= -5.5D-01, -8.6D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.334420 3 O s 83 -5.797426 4 H s
39 -4.783524 2 N py 104 3.864482 5 C pz
66 -3.337090 3 O py 132 -3.165126 6 N s
250 3.129720 11 N s 12 -3.047013 1 O py
102 -2.676160 5 C px 10 -2.507011 1 O s
Vector 181 Occ=0.000000D+00 E= 2.002510D+00
MO Center= -3.8D-01, -9.8D-01, 1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.712260 1 O s 37 -5.000525 2 N s
132 -4.545821 6 N s 39 4.455062 2 N py
159 4.104895 7 N s 83 -3.957463 4 H s
64 3.079065 3 O s 196 -2.611872 9 C s
41 2.534084 2 N s 12 2.412512 1 O py
Vector 182 Occ=0.000000D+00 E= 2.050842D+00
MO Center= -6.6D-01, -5.8D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.436036 3 O s 37 -5.286798 2 N s
132 -5.026694 6 N s 159 4.958172 7 N s
41 3.238124 2 N s 128 -3.190740 6 N s
40 -2.873728 2 N pz 67 -2.642741 3 O pz
101 2.627201 5 C s 103 2.422682 5 C py
Vector 183 Occ=0.000000D+00 E= 2.130055D+00
MO Center= -1.2D-01, -6.3D-01, 5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.824516 2 N s 41 -3.908057 2 N s
64 -3.886980 3 O s 10 -3.140129 1 O s
132 -3.133927 6 N s 159 2.978262 7 N s
101 -2.905956 5 C s 196 2.420991 9 C s
66 2.152815 3 O py 83 2.088085 4 H s
Vector 184 Occ=0.000000D+00 E= 2.177523D+00
MO Center= 3.9D-01, 2.0D-01, -6.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.632866 2 N s 37 -4.082369 2 N s
64 2.722206 3 O s 159 -2.062594 7 N s
206 -1.884265 9 C d -1 68 -1.830690 3 O s
196 -1.748519 9 C s 14 -1.660888 1 O s
108 -1.602476 5 C pz 66 -1.594453 3 O py
Vector 185 Occ=0.000000D+00 E= 2.218320D+00
MO Center= -2.1D-01, -2.9D-01, 6.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.046958 9 C s 155 3.527226 7 N s
41 -3.314639 2 N s 132 3.105480 6 N s
219 -3.079245 10 O s 68 3.012682 3 O s
37 2.759341 2 N s 105 -2.699613 5 C s
195 -2.621904 9 C pz 223 -2.403721 10 O s
Vector 186 Occ=0.000000D+00 E= 2.281646D+00
MO Center= 1.3D+00, 6.6D-01, -2.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.742922 10 O s 192 9.552667 9 C s
195 -4.980661 9 C pz 222 -4.777988 10 O pz
223 -4.628882 10 O s 159 -4.177907 7 N s
132 3.514068 6 N s 104 -3.246253 5 C pz
128 -3.006112 6 N s 193 2.541442 9 C px
Vector 187 Occ=0.000000D+00 E= 2.375277D+00
MO Center= 1.5D-01, 9.1D-02, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.672326 7 N s 132 -1.329953 6 N s
98 -1.266491 5 C px 41 1.189455 2 N s
42 -1.018243 2 N px 68 -0.989198 3 O s
106 0.970370 5 C px 196 -0.964368 9 C s
94 0.871574 5 C px 189 -0.874631 9 C px
Vector 188 Occ=0.000000D+00 E= 2.410791D+00
MO Center= -5.8D-01, -7.6D-01, 1.4D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.540991 2 N s 68 -4.167386 3 O s
108 -3.108863 5 C pz 196 -2.445252 9 C s
43 2.432236 2 N py 44 1.802949 2 N pz
106 1.637638 5 C px 14 1.590596 1 O s
64 1.549246 3 O s 42 -1.499210 2 N px
Vector 189 Occ=0.000000D+00 E= 2.412730D+00
MO Center= -2.2D-01, -1.2D+00, 4.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.443501 2 N s 14 3.180652 1 O s
159 -2.657387 7 N s 43 2.573629 2 N py
250 2.515793 11 N s 275 -2.051878 13 H s
192 -2.035682 9 C s 276 1.695659 13 H s
39 -1.632869 2 N py 37 -1.552705 2 N s
Vector 190 Occ=0.000000D+00 E= 2.459103D+00
MO Center= -1.8D-01, -3.6D-01, 5.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.009209 2 N s 68 -3.711789 3 O s
108 -3.092968 5 C pz 44 2.550467 2 N pz
250 -2.177447 11 N s 196 -2.036406 9 C s
14 -1.843165 1 O s 159 1.816650 7 N s
246 -1.731368 11 N s 128 1.695506 6 N s
Vector 191 Occ=0.000000D+00 E= 2.596047D+00
MO Center= 4.1D-01, 6.3D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.454600 12 H s 248 4.098408 11 N py
101 -3.962392 5 C s 174 -3.812693 8 H s
159 -3.688397 7 N s 105 -3.564094 5 C s
157 3.512480 7 N py 132 3.391319 6 N s
250 2.904285 11 N s 37 1.986344 2 N s
Vector 192 Occ=0.000000D+00 E= 2.770506D+00
MO Center= 2.5D-01, 9.3D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.930408 7 N s 132 -7.921218 6 N s
250 6.407032 11 N s 192 -5.982839 9 C s
246 5.086288 11 N s 174 4.498708 8 H s
157 -4.142568 7 N py 41 -3.619563 2 N s
248 3.308457 11 N py 101 -3.287603 5 C s
Vector 193 Occ=0.000000D+00 E= 2.836246D+00
MO Center= 4.4D-01, 3.3D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.547552 3 O s 250 1.284486 11 N s
41 -1.243838 2 N s 105 -1.246525 5 C s
108 1.159652 5 C pz 196 1.094621 9 C s
43 -0.971409 2 N py 42 0.827937 2 N px
44 -0.821718 2 N pz 106 -0.753517 5 C px
Vector 194 Occ=0.000000D+00 E= 2.853100D+00
MO Center= 2.9D-01, 2.2D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.069615 7 N s 155 -1.729025 7 N s
128 1.635062 6 N s 192 -1.447400 9 C s
246 1.118209 11 N s 132 -1.012535 6 N s
219 0.988497 10 O s 104 0.927772 5 C pz
105 0.916511 5 C s 196 -0.886318 9 C s
Vector 195 Occ=0.000000D+00 E= 2.878094D+00
MO Center= 5.1D-01, 4.4D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.760867 11 N s 246 -3.174049 11 N s
192 2.627729 9 C s 159 -2.604220 7 N s
132 2.343682 6 N s 41 -2.259319 2 N s
155 2.035290 7 N s 219 -1.974003 10 O s
265 1.894265 12 H s 128 -1.849974 6 N s
Vector 196 Occ=0.000000D+00 E= 2.906217D+00
MO Center= 3.5D-01, 1.4D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.274754 7 N s 132 -1.150065 6 N s
68 -0.916158 3 O s 192 0.836843 9 C s
246 -0.828870 11 N s 155 0.799970 7 N s
37 0.762747 2 N s 275 0.695797 13 H s
43 0.664865 2 N py 64 -0.651716 3 O s
Vector 197 Occ=0.000000D+00 E= 2.938870D+00
MO Center= 3.2D-01, -7.8D-03, -4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.190413 5 C s 128 -2.835972 6 N s
37 -2.262514 2 N s 155 2.154453 7 N s
41 1.971134 2 N s 246 -1.929815 11 N s
250 1.922468 11 N s 105 -1.587711 5 C s
223 -1.467356 10 O s 39 -1.375163 2 N py
Vector 198 Occ=0.000000D+00 E= 3.005537D+00
MO Center= 2.7D-01, 6.2D-01, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.657820 7 N s 128 4.310881 6 N s
103 -3.049332 5 C py 132 2.387151 6 N s
37 -2.296494 2 N s 130 -2.086191 6 N py
249 -1.936548 11 N pz 190 1.861583 9 C py
99 -1.845853 5 C py 40 1.496004 2 N pz
Vector 199 Occ=0.000000D+00 E= 3.008626D+00
MO Center= 5.1D-01, 3.6D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.705751 9 C d 0 40 0.684456 2 N pz
159 0.650087 7 N s 207 -0.646202 9 C d 0
104 0.619209 5 C pz 103 -0.600943 5 C py
155 -0.543736 7 N s 64 -0.501127 3 O s
203 -0.503137 9 C d 1 41 -0.488375 2 N s
Vector 200 Occ=0.000000D+00 E= 3.088018D+00
MO Center= 5.8D-01, 4.5D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.303865 7 N s 250 -2.239250 11 N s
194 -2.026028 9 C py 157 -1.857523 7 N py
206 -1.749745 9 C d -1 161 -1.504642 7 N py
41 1.380330 2 N s 198 -1.297469 9 C py
174 1.192379 8 H s 252 -1.101334 11 N py
Vector 201 Occ=0.000000D+00 E= 3.117652D+00
MO Center= 3.2D-01, -1.1D-02, -4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.397705 6 N s 159 -3.970476 7 N s
128 2.923311 6 N s 101 -2.517407 5 C s
265 2.335873 12 H s 250 2.301085 11 N s
37 -2.269183 2 N s 192 -2.268352 9 C s
248 2.151636 11 N py 135 -1.961609 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.138585D+00
MO Center= 3.1D-01, 1.7D-01, -5.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.194432 5 C s 192 -4.097925 9 C s
249 -3.568439 11 N pz 41 -3.510664 2 N s
246 -2.307047 11 N s 104 -2.209917 5 C pz
196 1.928967 9 C s 247 1.770993 11 N px
159 -1.593963 7 N s 195 -1.593526 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.184463D+00
MO Center= -4.4D-02, 1.6D+00, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.000080 5 C s 152 0.919251 7 N px
148 -0.742650 7 N px 41 -0.725732 2 N s
246 -0.725076 11 N s 37 0.670850 2 N s
249 -0.672023 11 N pz 68 0.597144 3 O s
104 -0.589304 5 C pz 250 -0.531020 11 N s
Vector 204 Occ=0.000000D+00 E= 3.221517D+00
MO Center= -1.2D-02, 2.0D-01, -6.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.051284 11 N s 159 -3.127097 7 N s
37 -2.705594 2 N s 132 2.616405 6 N s
104 2.460392 5 C pz 248 2.396990 11 N py
250 2.210065 11 N s 101 -2.019889 5 C s
105 -1.763084 5 C s 115 -1.659194 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.262606D+00
MO Center= 1.1D-01, 1.3D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.198733 6 N s 248 4.234592 11 N py
250 4.051383 11 N s 101 -3.928487 5 C s
159 -3.780730 7 N s 105 -3.212297 5 C s
195 -3.073170 9 C pz 37 2.978454 2 N s
41 -2.873302 2 N s 155 2.746497 7 N s
Vector 206 Occ=0.000000D+00 E= 3.305697D+00
MO Center= 3.1D-01, -1.2D-01, -4.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.208932 11 N s 37 -3.207886 2 N s
219 -3.101371 10 O s 191 -2.144692 9 C pz
195 -2.032837 9 C pz 41 1.999123 2 N s
39 -1.555325 2 N py 100 1.524817 5 C pz
104 1.449633 5 C pz 64 1.354825 3 O s
Vector 207 Occ=0.000000D+00 E= 3.336133D+00
MO Center= 6.4D-01, -4.3D-01, -7.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.437863 11 N s 219 -1.980005 10 O s
195 -1.741349 9 C pz 248 1.452505 11 N py
37 -1.304121 2 N s 250 1.291666 11 N s
191 -1.253488 9 C pz 155 1.152921 7 N s
132 0.965827 6 N s 104 0.933873 5 C pz
Vector 208 Occ=0.000000D+00 E= 3.353413D+00
MO Center= -9.8D-01, -1.1D+00, 2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.727135 7 N s 132 -3.358897 6 N s
135 1.575324 6 N pz 134 -0.946992 6 N py
40 -0.925828 2 N pz 68 0.884130 3 O s
86 0.839069 4 H px 103 0.835858 5 C py
162 0.832031 7 N pz 64 0.745292 3 O s
Vector 209 Occ=0.000000D+00 E= 3.391859D+00
MO Center= -4.9D-01, -1.0D+00, 7.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.524103 5 C s 105 1.274273 5 C s
39 -1.206109 2 N py 37 -1.135534 2 N s
196 -1.029861 9 C s 34 0.857766 2 N px
44 0.855218 2 N pz 104 0.854799 5 C pz
159 -0.858153 7 N s 68 -0.753420 3 O s
Vector 210 Occ=0.000000D+00 E= 3.407835D+00
MO Center= -7.0D-01, -9.4D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.971563 7 N s 132 -2.575100 6 N s
41 -1.195767 2 N s 43 1.162177 2 N py
42 -1.070204 2 N px 135 0.987404 6 N pz
246 -0.943839 11 N s 280 0.805242 13 H pz
68 -0.735896 3 O s 105 0.713819 5 C s
Vector 211 Occ=0.000000D+00 E= 3.438460D+00
MO Center= -3.3D-01, 7.4D-01, 2.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.994804 7 N s 125 -0.836023 6 N px
132 -0.803741 6 N s 39 0.790346 2 N py
246 -0.691459 11 N s 34 -0.639113 2 N px
121 0.615173 6 N px 133 -0.594240 6 N px
42 -0.529571 2 N px 37 0.519026 2 N s
Vector 212 Occ=0.000000D+00 E= 3.496747D+00
MO Center= 2.5D-01, 8.3D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.282339 6 N s 175 -1.989070 8 H s
192 1.971515 9 C s 159 -1.819977 7 N s
161 1.798754 7 N py 266 1.432060 12 H s
157 1.385821 7 N py 252 1.328557 11 N py
219 -1.208975 10 O s 207 1.069467 9 C d 0
Vector 213 Occ=0.000000D+00 E= 3.540259D+00
MO Center= -5.9D-01, -1.7D+00, 8.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.617625 2 N py 105 1.263750 5 C s
68 -1.240289 3 O s 132 -1.067506 6 N s
196 -0.970421 9 C s 44 0.963318 2 N pz
159 0.906425 7 N s 278 0.787404 13 H px
108 -0.763141 5 C pz 14 0.658960 1 O s
Vector 214 Occ=0.000000D+00 E= 3.559841D+00
MO Center= -1.1D-01, -7.7D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.486763 7 N s 132 -1.919585 6 N s
249 1.677679 11 N pz 104 1.451031 5 C pz
219 1.417552 10 O s 115 -1.288662 5 C d -1
155 -1.279232 7 N s 247 -1.242655 11 N px
37 -1.187912 2 N s 41 1.171785 2 N s
Vector 215 Occ=0.000000D+00 E= 3.573180D+00
MO Center= 2.7D-02, 1.0D+00, -5.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.719018 7 N s 132 1.586524 6 N s
249 -1.032469 11 N pz 104 -0.962220 5 C pz
37 0.908049 2 N s 192 0.847316 9 C s
68 0.820562 3 O s 196 0.810279 9 C s
152 -0.806133 7 N px 102 0.782922 5 C px
Vector 216 Occ=0.000000D+00 E= 3.626691D+00
MO Center= 6.5D-01, -4.1D-01, -7.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.286520 6 N s 159 -1.240816 7 N s
247 1.119601 11 N px 243 -0.801030 11 N px
105 -0.691524 5 C s 249 0.680352 11 N pz
268 0.671463 12 H px 239 0.612555 11 N px
14 -0.601299 1 O s 250 0.568981 11 N s
Vector 217 Occ=0.000000D+00 E= 3.637194D+00
MO Center= -3.1D-01, 7.0D-03, 6.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.207101 2 N s 132 3.095609 6 N s
192 2.864456 9 C s 246 -2.690779 11 N s
41 2.470350 2 N s 105 -2.216109 5 C s
159 -2.126746 7 N s 104 -1.837029 5 C pz
196 1.793617 9 C s 252 -1.584710 11 N py
Vector 218 Occ=0.000000D+00 E= 3.682414D+00
MO Center= -1.6D-01, -4.5D-01, 5.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.799384 5 C s 155 -2.653545 7 N s
266 -1.979317 12 H s 192 1.929786 9 C s
37 -1.518300 2 N s 250 1.485439 11 N s
128 1.472437 6 N s 84 1.235784 4 H s
246 -1.055067 11 N s 157 0.940184 7 N py
Vector 219 Occ=0.000000D+00 E= 3.730881D+00
MO Center= -1.2D-01, 2.8D-01, -4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.084736 2 N s 159 -3.987177 7 N s
101 -3.763696 5 C s 105 -3.073883 5 C s
196 3.067309 9 C s 104 -2.770993 5 C pz
132 2.569292 6 N s 246 -1.906306 11 N s
41 1.792776 2 N s 249 -1.780740 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.746464D+00
MO Center= -4.6D-01, -8.3D-01, 7.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.405757 11 N s 192 -2.532772 9 C s
101 -2.331215 5 C s 155 2.329898 7 N s
276 -1.949593 13 H s 157 -1.536431 7 N py
128 -1.505077 6 N s 195 -1.347423 9 C pz
64 1.088987 3 O s 14 1.069065 1 O s
Vector 221 Occ=0.000000D+00 E= 3.776217D+00
MO Center= -9.7D-01, -1.1D+00, 2.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.553444 7 N s 101 4.125610 5 C s
132 -3.204681 6 N s 68 3.014396 3 O s
84 -2.930056 4 H s 105 2.627966 5 C s
37 -2.272616 2 N s 135 2.010234 6 N pz
39 -1.998825 2 N py 196 -1.773099 9 C s
Vector 222 Occ=0.000000D+00 E= 3.829581D+00
MO Center= 7.5D-01, -3.0D-01, -9.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.841104 9 C s 159 -4.015926 7 N s
132 3.740341 6 N s 196 2.550211 9 C s
248 -2.313321 11 N py 105 -1.952487 5 C s
128 -1.863004 6 N s 249 1.667710 11 N pz
157 1.625839 7 N py 246 -1.617181 11 N s
Vector 223 Occ=0.000000D+00 E= 3.852162D+00
MO Center= 2.0D-01, 8.7D-01, -7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.761250 5 C s 159 4.558935 7 N s
132 -4.048729 6 N s 192 3.334202 9 C s
105 2.844117 5 C s 246 -2.651743 11 N s
250 -2.364479 11 N s 249 -2.129074 11 N pz
158 2.111294 7 N pz 247 1.739667 11 N px
Vector 224 Occ=0.000000D+00 E= 3.917999D+00
MO Center= -4.3D-01, -4.1D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.588869 6 N s 159 -3.042477 7 N s
246 -2.489740 11 N s 101 2.457166 5 C s
250 -2.378867 11 N s 128 2.206468 6 N s
155 -2.211575 7 N s 192 2.109545 9 C s
10 -1.648491 1 O s 103 -1.624625 5 C py
Vector 225 Occ=0.000000D+00 E= 4.099477D+00
MO Center= -2.4D-01, 1.7D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.321477 6 N s 155 -2.254256 7 N s
101 -1.890289 5 C s 158 -1.403089 7 N pz
159 1.282573 7 N s 246 -1.237223 11 N s
132 -1.195187 6 N s 41 1.155295 2 N s
131 -1.134446 6 N pz 103 -1.121435 5 C py
Vector 226 Occ=0.000000D+00 E= 4.285340D+00
MO Center= -3.1D-01, 1.7D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.544435 6 N s 159 5.159919 7 N s
132 -4.068392 6 N s 155 -3.948971 7 N s
41 2.214755 2 N s 158 -1.979320 7 N pz
68 -1.834690 3 O s 192 1.794268 9 C s
131 -1.565657 6 N pz 37 -1.530976 2 N s
Vector 227 Occ=0.000000D+00 E= 4.314401D+00
MO Center= -7.6D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.035221 9 C s 132 -0.896980 6 N s
219 -0.873342 10 O s 105 0.850634 5 C s
196 -0.749690 9 C s 155 -0.726123 7 N s
174 0.600083 8 H s 246 -0.574271 11 N s
166 0.566435 7 N d 1 138 0.552191 6 N d 0
Vector 228 Occ=0.000000D+00 E= 4.321712D+00
MO Center= 2.1D-01, 1.1D+00, -9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.889538 6 N s 159 -3.752230 7 N s
192 -2.404257 9 C s 155 2.257827 7 N s
105 -2.175547 5 C s 196 2.085672 9 C s
219 1.768366 10 O s 174 -1.435174 8 H s
128 -1.354823 6 N s 135 -1.285686 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.357419D+00
MO Center= -1.5D-01, 4.3D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.264900 5 C s 37 -3.819234 2 N s
155 2.242077 7 N s 128 -1.769540 6 N s
103 -1.548634 5 C py 246 -1.437274 11 N s
158 1.394291 7 N pz 40 1.254982 2 N pz
131 1.188111 6 N pz 159 -1.093327 7 N s
Vector 230 Occ=0.000000D+00 E= 4.413572D+00
MO Center= -2.8D-01, 8.4D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.207334 5 C s 37 -0.872394 2 N s
103 -0.701354 5 C py 40 0.644489 2 N pz
41 -0.612465 2 N s 246 -0.582333 11 N s
38 -0.551100 2 N px 64 -0.536546 3 O s
102 0.493551 5 C px 140 0.471891 6 N d 2
Vector 231 Occ=0.000000D+00 E= 4.450514D+00
MO Center= 1.6D-01, -1.4D-01, -9.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.602444 11 N d 0 64 0.544782 3 O s
39 -0.530213 2 N py 159 -0.498532 7 N s
192 -0.442049 9 C s 257 -0.433689 11 N d 1
40 -0.423767 2 N pz 261 -0.421601 11 N d 0
246 0.405929 11 N s 38 0.387329 2 N px
Vector 232 Occ=0.000000D+00 E= 4.478925D+00
MO Center= -2.8D-01, -9.6D-02, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.182900 6 N s 132 -0.807092 6 N s
159 0.734363 7 N s 45 0.728874 2 N d -2
50 -0.695304 2 N d -2 105 0.639895 5 C s
155 -0.607362 7 N s 103 -0.598442 5 C py
196 -0.580554 9 C s 41 -0.576853 2 N s
Vector 233 Occ=0.000000D+00 E= 4.516621D+00
MO Center= -2.6D-01, 4.4D-01, 3.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.439851 6 N s 101 -0.823239 5 C s
155 -0.667388 7 N s 103 -0.583703 5 C py
64 -0.574608 3 O s 129 0.525638 6 N px
170 -0.494529 7 N d 0 65 -0.491846 3 O px
138 0.444246 6 N d 0 158 -0.444089 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.549515D+00
MO Center= -9.6D-03, 6.1D-01, -2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.984013 5 C s 128 -5.428822 6 N s
155 2.091034 7 N s 37 -2.058917 2 N s
246 -1.936920 11 N s 105 1.807848 5 C s
103 1.452375 5 C py 252 -1.441920 11 N py
130 1.234358 6 N py 131 1.191833 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.560723D+00
MO Center= -5.8D-01, 2.4D-01, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.077421 3 O px 128 -0.969450 6 N s
57 -0.860157 3 O px 132 -0.825393 6 N s
65 -0.674634 3 O px 103 0.666239 5 C py
159 0.660198 7 N s 42 -0.490517 2 N px
63 0.487253 3 O pz 67 -0.484051 3 O pz
Vector 236 Occ=0.000000D+00 E= 4.578294D+00
MO Center= -1.3D-01, 5.9D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.831763 5 C s 246 -1.524745 11 N s
105 1.454656 5 C s 37 -1.375657 2 N s
128 -1.318684 6 N s 250 -0.882366 11 N s
129 -0.648852 6 N px 192 0.640401 9 C s
14 -0.568765 1 O s 155 0.570210 7 N s
Vector 237 Occ=0.000000D+00 E= 4.594173D+00
MO Center= -2.2D-01, -1.1D+00, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.464020 5 C s 37 -2.017300 2 N s
246 -1.900191 11 N s 105 1.872283 5 C s
14 -1.767568 1 O s 43 -1.457969 2 N py
44 1.396045 2 N pz 41 1.365916 2 N s
196 -1.337690 9 C s 159 -1.292173 7 N s
Vector 238 Occ=0.000000D+00 E= 4.624486D+00
MO Center= 5.2D-01, 6.0D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.627892 6 N s 159 -3.346043 7 N s
155 3.077204 7 N s 246 -2.522263 11 N s
128 -1.803973 6 N s 131 1.763686 6 N pz
135 -1.718389 6 N pz 134 1.656347 6 N py
158 1.585616 7 N pz 130 -1.525576 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646138D+00
MO Center= 7.4D-01, 2.9D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.903339 10 O px 212 -0.725134 10 O px
132 0.703240 6 N s 220 -0.673185 10 O px
159 -0.605442 7 N s 218 0.521666 10 O pz
43 0.442856 2 N py 259 0.441055 11 N d -2
116 0.418627 5 C d 0 214 -0.420602 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.676251D+00
MO Center= 8.3D-02, -4.5D-04, -7.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.961956 6 N s 196 0.605991 9 C s
39 0.568083 2 N py 114 -0.567566 5 C d -2
105 -0.539744 5 C s 38 -0.524487 2 N px
141 -0.520745 6 N d -2 41 -0.506339 2 N s
128 0.508114 6 N s 159 -0.504146 7 N s
Vector 241 Occ=0.000000D+00 E= 4.691074D+00
MO Center= -2.7D-01, 1.0D+00, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.576758 6 N s 159 -4.507710 7 N s
37 -2.175179 2 N s 155 -2.023411 7 N s
192 1.886409 9 C s 130 -1.427709 6 N py
104 1.412961 5 C pz 195 1.399095 9 C pz
128 1.324208 6 N s 103 -1.292614 5 C py
Vector 242 Occ=0.000000D+00 E= 4.729841D+00
MO Center= 6.7D-01, 1.8D-01, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.862519 6 N s 216 0.811781 10 O px
212 -0.637341 10 O px 14 -0.592575 1 O s
43 -0.563830 2 N py 263 0.549213 11 N d 2
37 -0.525590 2 N s 258 -0.484559 11 N d 2
155 -0.475917 7 N s 259 -0.471489 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.793130D+00
MO Center= -1.6D-01, 2.2D-01, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.920608 7 N s 104 1.863190 5 C pz
192 1.644663 9 C s 159 1.618049 7 N s
37 -1.349226 2 N s 128 1.263344 6 N s
132 -1.146882 6 N s 68 1.078578 3 O s
135 1.077310 6 N pz 195 1.080222 9 C pz
Vector 244 Occ=0.000000D+00 E= 4.817863D+00
MO Center= 1.9D-02, 7.3D-01, -3.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.084399 7 N s 105 -2.054154 5 C s
128 -1.800717 6 N s 132 1.657142 6 N s
131 1.336287 6 N pz 196 1.284493 9 C s
108 1.155684 5 C pz 130 -1.126059 6 N py
192 -1.035886 9 C s 195 -0.920725 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.833034D+00
MO Center= 4.6D-01, -4.5D-01, -4.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.007776 5 C s 41 -2.552288 2 N s
37 -2.089615 2 N s 128 -1.748367 6 N s
104 1.514302 5 C pz 105 1.361079 5 C s
132 1.268332 6 N s 40 1.241565 2 N pz
260 1.129822 11 N d -1 250 -1.114608 11 N s
Vector 246 Occ=0.000000D+00 E= 4.880879D+00
MO Center= 3.0D-01, -4.9D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.780016 7 N s 132 -1.690688 6 N s
101 1.584546 5 C s 246 -1.479134 11 N s
135 1.235187 6 N pz 64 1.203501 3 O s
104 -1.155789 5 C pz 155 -0.982744 7 N s
249 -0.902319 11 N pz 196 0.894713 9 C s
Vector 247 Occ=0.000000D+00 E= 4.905457D+00
MO Center= -8.1D-02, -1.5D-01, 3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.306006 2 N s 103 1.242040 5 C py
68 -1.035253 3 O s 132 -1.006165 6 N s
64 0.905429 3 O s 101 -0.881721 5 C s
99 0.863696 5 C py 266 -0.819981 12 H s
104 -0.796680 5 C pz 252 -0.788237 11 N py
Vector 248 Occ=0.000000D+00 E= 4.988855D+00
MO Center= -5.1D-02, 8.3D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.838473 7 N s 132 5.727253 6 N s
135 -2.291283 6 N pz 131 2.091821 6 N pz
158 2.083273 7 N pz 246 1.993274 11 N s
194 1.627740 9 C py 101 -1.575181 5 C s
128 -1.565882 6 N s 162 -1.523960 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.057843D+00
MO Center= 9.1D-02, 2.8D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.024207 7 N s 104 -2.066795 5 C pz
265 -2.070133 12 H s 128 -1.847165 6 N s
37 1.795276 2 N s 159 -1.673163 7 N s
41 1.646609 2 N s 105 1.559284 5 C s
250 -1.552466 11 N s 196 -1.355772 9 C s
Vector 250 Occ=0.000000D+00 E= 5.096249D+00
MO Center= -2.0D-01, -9.9D-01, 8.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.992933 6 N s 51 1.361309 2 N d -1
246 1.353073 11 N s 10 -1.314369 1 O s
265 -1.313272 12 H s 43 1.282993 2 N py
118 1.281112 5 C d 2 14 1.170542 1 O s
39 -1.010834 2 N py 9 0.944104 1 O pz
Vector 251 Occ=0.000000D+00 E= 5.136041D+00
MO Center= 5.1D-01, 5.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.412887 7 N s 194 -1.918013 9 C py
132 -1.701342 6 N s 250 -1.643491 11 N s
157 -1.613325 7 N py 174 1.467441 8 H s
206 -1.442698 9 C d -1 101 1.341093 5 C s
245 1.197421 11 N pz 244 -1.072866 11 N py
Vector 252 Occ=0.000000D+00 E= 5.212724D+00
MO Center= -4.0D-01, -8.5D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.807510 7 N s 132 -3.946413 6 N s
135 2.195869 6 N pz 10 1.967421 1 O s
14 -1.516535 1 O s 64 1.483141 3 O s
134 -1.344286 6 N py 162 1.154901 7 N pz
115 1.099853 5 C d -1 275 -1.100703 13 H s
Vector 253 Occ=0.000000D+00 E= 5.331783D+00
MO Center= -9.2D-02, -1.2D-01, 3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.306449 2 N s 155 2.007571 7 N s
104 -1.769533 5 C pz 101 -1.756730 5 C s
192 -1.673214 9 C s 10 1.647914 1 O s
41 1.590726 2 N s 64 -1.551492 3 O s
14 -1.542541 1 O s 68 1.428176 3 O s
Vector 254 Occ=0.000000D+00 E= 5.416209D+00
MO Center= 4.8D-02, 5.1D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.741734 7 N s 265 2.611328 12 H s
174 -2.519924 8 H s 250 2.385295 11 N s
128 -2.204122 6 N s 248 1.552847 11 N py
132 -1.488448 6 N s 249 1.460264 11 N pz
247 -1.387670 11 N px 14 1.376608 1 O s
Vector 255 Occ=0.000000D+00 E= 5.560890D+00
MO Center= 3.0D-01, -4.6D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.136739 7 N s 246 5.062731 11 N s
132 -4.350913 6 N s 68 -2.255451 3 O s
192 -1.738247 9 C s 161 -1.608581 7 N py
14 1.505281 1 O s 155 -1.500734 7 N s
196 -1.425434 9 C s 116 -1.369835 5 C d 0
Vector 256 Occ=0.000000D+00 E= 5.587633D+00
MO Center= -2.2D-01, 5.6D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.162998 6 N s 246 -1.679320 11 N s
103 -1.372232 5 C py 154 -1.100377 7 N pz
64 -1.048922 3 O s 159 -1.038071 7 N s
14 -1.012740 1 O s 192 0.978316 9 C s
127 -0.945151 6 N pz 10 0.891820 1 O s
Vector 257 Occ=0.000000D+00 E= 5.733500D+00
MO Center= 2.3D-01, -4.4D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.603949 6 N s 159 -3.580466 7 N s
219 -3.243119 10 O s 192 2.516637 9 C s
41 -2.187982 2 N s 196 1.951559 9 C s
105 -1.458216 5 C s 191 -1.455735 9 C pz
8 -1.349468 1 O py 195 -1.315483 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.817776D+00
MO Center= 6.4D-01, 1.6D-02, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.020916 10 O s 192 -3.455142 9 C s
159 3.217508 7 N s 132 -3.017982 6 N s
196 -2.602963 9 C s 191 2.486577 9 C pz
105 2.431773 5 C s 195 1.957298 9 C pz
218 1.738696 10 O pz 222 1.470867 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.896752D+00
MO Center= -6.8D-01, -2.4D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.078330 2 N s 104 -2.047207 5 C pz
128 -1.855486 6 N s 219 -1.781475 10 O s
37 1.711221 2 N s 63 -1.597931 3 O pz
40 -1.561954 2 N pz 36 -1.489672 2 N pz
115 1.286368 5 C d -1 192 1.276446 9 C s
Vector 260 Occ=0.000000D+00 E= 6.396336D+00
MO Center= -4.8D-01, -1.1D+00, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -0.616468 6 N s 72 -0.609022 3 O d -2
21 0.590217 1 O d 1 41 -0.498884 2 N s
196 0.465939 9 C s 108 0.434975 5 C pz
20 -0.420035 1 O d 0 68 0.352433 3 O s
73 -0.348852 3 O d -1 26 -0.336042 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.411110D+00
MO Center= 1.3D+00, 6.8D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.806714 10 O d -2 231 -0.549682 10 O d 2
228 0.504800 10 O d -1 232 -0.431244 10 O d -2
236 0.294463 10 O d 2 233 -0.269972 10 O d -1
205 0.210705 9 C d -2 230 0.182310 10 O d 1
21 0.138627 1 O d 1 209 -0.134212 9 C d 2
Vector 262 Occ=0.000000D+00 E= 6.435080D+00
MO Center= -8.3D-01, -6.3D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.673852 3 O d -2 159 0.595392 7 N s
75 0.486798 3 O d 1 74 -0.463247 3 O d 0
21 0.453610 1 O d 1 196 0.421663 9 C s
10 0.418254 1 O s 68 0.396329 3 O s
77 -0.393963 3 O d -2 41 -0.374175 2 N s
Vector 263 Occ=0.000000D+00 E= 6.469858D+00
MO Center= 1.4D+00, 7.5D-01, -2.7D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.689354 9 C s 105 1.550732 5 C s
195 1.547993 9 C pz 219 1.402131 10 O s
155 -1.271087 7 N s 246 -1.035020 11 N s
159 0.967693 7 N s 108 -0.844803 5 C pz
231 -0.835231 10 O d 2 223 0.823879 10 O s
Vector 264 Occ=0.000000D+00 E= 6.493257D+00
MO Center= -7.4D-01, -8.2D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.628614 6 N s 41 0.623740 2 N s
74 -0.612157 3 O d 0 103 0.569092 5 C py
75 0.521479 3 O d 1 159 0.501493 7 N s
21 -0.478291 1 O d 1 38 0.440634 2 N px
79 0.406874 3 O d 0 20 0.401484 1 O d 0
Vector 265 Occ=0.000000D+00 E= 6.551872D+00
MO Center= -3.7D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.080910 11 N s 37 1.043643 2 N s
41 1.009686 2 N s 19 -0.918145 1 O d -1
192 0.821410 9 C s 250 -0.774965 11 N s
104 -0.770861 5 C pz 40 -0.690831 2 N pz
101 -0.674274 5 C s 132 0.644027 6 N s
Vector 266 Occ=0.000000D+00 E= 6.592371D+00
MO Center= -1.7D-01, -1.9D+00, 1.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.244006 1 O s 14 1.161205 1 O s
11 -0.880699 1 O px 275 -0.807050 13 H s
246 -0.639996 11 N s 250 -0.628607 11 N s
39 0.610917 2 N py 37 -0.603468 2 N s
18 0.580412 1 O d -2 22 -0.545888 1 O d 2
Vector 267 Occ=0.000000D+00 E= 6.677058D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.857261 10 O d 0 234 -0.661499 10 O d 0
230 -0.585060 10 O d 1 220 -0.504849 10 O px
207 -0.462725 9 C d 0 235 0.449808 10 O d 1
231 -0.422886 10 O d 2 208 0.328908 9 C d 1
236 0.324285 10 O d 2 222 -0.301034 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.721494D+00
MO Center= -4.6D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.673229 7 N s 64 -1.386559 3 O s
40 1.300974 2 N pz 14 1.252006 1 O s
68 -1.213992 3 O s 101 1.204910 5 C s
103 -1.175209 5 C py 132 -1.172448 6 N s
10 1.110110 1 O s 66 0.958209 3 O py
Vector 269 Occ=0.000000D+00 E= 6.770790D+00
MO Center= -7.0D-01, -9.1D-01, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.955630 2 N s 64 -2.601407 3 O s
10 -2.056446 1 O s 68 -1.652777 3 O s
66 1.403242 3 O py 83 1.330384 4 H s
196 1.249691 9 C s 40 0.910822 2 N pz
105 -0.869316 5 C s 275 0.813301 13 H s
Vector 270 Occ=0.000000D+00 E= 6.812571D+00
MO Center= -7.4D-01, -8.2D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.401736 1 O s 39 2.147211 2 N py
10 1.866081 1 O s 68 -1.761818 3 O s
64 -1.381294 3 O s 43 1.328328 2 N py
132 1.175737 6 N s 159 -1.173205 7 N s
275 -0.912139 13 H s 104 -0.904712 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.853036D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.572088 9 C s 219 -2.577216 10 O s
132 2.217494 6 N s 159 -1.998593 7 N s
223 -1.701381 10 O s 222 -1.544394 10 O pz
196 1.285351 9 C s 250 -1.056258 11 N s
246 -1.024570 11 N s 230 0.871177 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.897112D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.323016 9 C d -1 221 1.058614 10 O py
228 -0.986341 10 O d -1 233 0.961497 10 O d -1
246 0.798078 11 N s 248 0.785944 11 N py
205 -0.606804 9 C d -2 192 -0.568410 9 C s
155 -0.529105 7 N s 157 0.524323 7 N py
Vector 273 Occ=0.000000D+00 E= 7.002335D+00
MO Center= -1.0D+00, -2.8D-01, 2.3D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.265996 3 O s 83 2.110104 4 H s
67 -1.829757 3 O pz 39 -1.217746 2 N py
14 -1.108824 1 O s 78 1.089712 3 O d -1
73 -1.018891 3 O d -1 43 -0.975490 2 N py
64 -0.959945 3 O s 44 -0.893166 2 N pz
Vector 274 Occ=0.000000D+00 E= 7.024319D+00
MO Center= -1.5D-01, -1.9D+00, 1.4D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.448664 2 N s 14 -1.777452 1 O s
12 -1.765045 1 O py 275 -1.769964 13 H s
23 0.915787 1 O d -2 18 -0.891065 1 O d -2
192 0.874512 9 C s 159 0.830761 7 N s
246 -0.783234 11 N s 43 -0.771601 2 N py
Vector 275 Occ=0.000000D+00 E= 2.352618D+01
MO Center= 1.1D-01, 4.4D-02, -9.3D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.040687 5 C s 92 -1.844267 5 C s
101 -1.617916 5 C s 246 1.266965 11 N s
192 -1.190871 9 C s 37 1.018214 2 N s
184 0.967901 9 C s 97 -0.878236 5 C s
183 -0.874856 9 C s 219 0.852604 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372834D+01
MO Center= 6.8D-01, 4.8D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.061640 9 C s 183 -1.848319 9 C s
219 1.749202 10 O s 192 -1.265377 9 C s
196 1.102918 9 C s 188 -1.071179 9 C s
105 -1.056693 5 C s 93 -0.978793 5 C s
195 0.934696 9 C pz 92 0.877116 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498652D+01
MO Center= -2.1D-01, 6.5D-01, 9.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.498875 5 C s 147 -1.376613 7 N s
29 -1.307190 2 N s 146 1.295296 7 N s
28 1.227227 2 N s 120 -1.150588 6 N s
119 1.083182 6 N s 128 -0.856309 6 N s
250 -0.858200 11 N s 192 0.781987 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516864D+01
MO Center= -2.6D-01, 1.8D-01, 4.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.750299 2 N s 28 1.634148 2 N s
147 1.365493 7 N s 146 -1.277823 7 N s
192 -0.642909 9 C s 250 0.606833 11 N s
41 -0.591502 2 N s 104 0.594387 5 C pz
33 0.511261 2 N s 120 0.505152 6 N s
Vector 279 Occ=0.000000D+00 E= 3.520288D+01
MO Center= 5.0D-02, 5.7D-01, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.371276 6 N s 238 -1.361443 11 N s
119 1.282854 6 N s 237 1.275514 11 N s
147 1.039373 7 N s 146 -0.971835 7 N s
159 -0.882409 7 N s 128 -0.859439 6 N s
103 0.701665 5 C py 29 0.683269 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528891D+01
MO Center= 2.3D-01, 3.0D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.737923 11 N s 237 1.623959 11 N s
120 1.347800 6 N s 119 -1.257600 6 N s
246 -1.085088 11 N s 128 0.907012 6 N s
195 0.664342 9 C pz 147 -0.649307 7 N s
103 -0.618500 5 C py 146 0.605587 7 N s
Vector 281 Occ=0.000000D+00 E= 4.953105D+01
MO Center= -2.8D-01, -1.7D+00, 1.6D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.128517 2 N s 2 -2.111163 1 O s
1 2.019603 1 O s 14 1.060358 1 O s
56 -1.031465 3 O s 55 0.986773 3 O s
10 -0.773242 1 O s 68 0.760348 3 O s
108 0.529962 5 C pz 196 0.517361 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956302D+01
MO Center= -8.4D-01, -5.5D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.095215 3 O s 55 2.002839 3 O s
68 1.271128 3 O s 2 1.025428 1 O s
1 -0.980183 1 O s 64 -0.963988 3 O s
41 -0.765217 2 N s 14 -0.625522 1 O s
132 0.587099 6 N s 44 -0.560352 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967069D+01
MO Center= 1.3D+00, 7.5D-01, -2.6D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334447 10 O s 210 2.230040 10 O s
195 -0.775881 9 C pz 219 -0.707829 10 O s
128 -0.512202 6 N s 105 -0.463385 5 C s
223 -0.463398 10 O s 215 0.423341 10 O s
155 0.400695 7 N s 193 0.394164 9 C px
center of mass
--------------
x = 0.12923815 y = 0.04803959 z = -0.03277291
moments of inertia (a.u.)
------------------
1782.769534398515 -90.000797814209 502.717171418068
-90.000797814209 1411.090953740371 478.716568651852
502.717171418068 478.716568651852 884.649093516558
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.795789 -4.121970 -4.121970 7.448152
1 0 1 0 -0.690713 -0.854885 -0.854885 1.019057
1 0 0 1 0.742278 0.556799 0.556799 -0.371321
2 2 0 0 -28.972678 -82.448370 -82.448370 135.924062
2 1 1 0 3.959098 -22.165125 -22.165125 48.289347
2 1 0 1 -7.683542 127.126997 127.126997 -261.937535
2 0 2 0 -10.647122 -177.390084 -177.390084 344.133046
2 0 1 1 -11.627619 120.585600 120.585600 -252.798818
2 0 0 2 -17.200413 -308.317466 -308.317466 599.434520
Line search:
step= 1.00 grad=-3.6D-04 hess= 1.2D-04 energy= -522.553386 mode=downhill
new step= 1.52 predicted energy= -522.553418
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 7
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.08393383 -2.08347426 1.36995831
2 N 7.0000 -0.46630737 -0.80058413 1.28229908
3 O 8.0000 -1.06702500 -0.21371277 2.31779951
4 H 1.0000 -1.33131755 -0.90352537 2.96794192
5 C 6.0000 -0.05503322 -0.08126366 0.26489517
6 N 7.0000 -0.43092234 1.27985893 0.17973269
7 N 7.0000 0.04431593 1.68248830 -0.89269290
8 H 1.0000 -0.10821000 2.65690816 -1.19966478
9 C 6.0000 0.83296311 0.61041432 -1.67873325
10 O 8.0000 1.36918045 0.76764353 -2.69720876
11 N 7.0000 0.67006314 -0.46603578 -0.79910060
12 H 1.0000 1.11136029 -1.36924281 -0.95841421
13 H 1.0000 -0.83397598 -2.66445755 1.10476972
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.0061638258
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
7.5045832580 0.9983982905 -0.4768447170
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1700.6
Time prior to 1st pass: 1700.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5533268185 -9.92D+02 1.93D-04 5.92D-04 1713.7
d= 0,ls=0.0,diis 2 -522.5534141325 -8.73D-05 3.18D-05 3.68D-05 1726.9
d= 0,ls=0.0,diis 3 -522.5534051439 8.99D-06 2.50D-05 1.25D-04 1739.9
d= 0,ls=0.0,diis 4 -522.5534173712 -1.22D-05 6.65D-06 5.49D-06 1753.0
d= 0,ls=0.0,diis 5 -522.5534178480 -4.77D-07 2.68D-06 1.86D-06 1766.1
Total DFT energy = -522.553417847986
One electron energy = -1615.221471591058
Coulomb energy = 688.761542123953
Exchange-Corr. energy = -65.099652206723
Nuclear repulsion energy = 469.006163825842
Numeric. integr. density = 66.000008073521
Total iterative time = 65.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962119D+01
MO Center= -8.4D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551328 1 O s 2 0.469654 1 O s
41 -0.030357 2 N s 14 0.027057 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961990D+01
MO Center= -1.1D+00, -2.1D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551325 3 O s 56 0.469640 3 O s
68 0.030790 3 O s 41 -0.030456 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954021D+01
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469646 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495357D+01
MO Center= -4.7D-01, -8.0D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557510 2 N s 29 0.465558 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487704D+01
MO Center= 4.4D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557310 7 N s 147 0.465638 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485619D+01
MO Center= -4.3D-01, 1.3D+00, 1.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557324 6 N s 120 0.465697 6 N s
128 -0.031525 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480270D+01
MO Center= 6.7D-01, -4.7D-01, -8.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465514 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075297D+01
MO Center= -5.5D-02, -8.1D-02, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462922 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073611D+01
MO Center= 8.3D-01, 6.1D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563071 9 C s 184 0.462863 9 C s
Vector 10 Occ=2.000000D+00 E=-1.632499D+00
MO Center= -5.2D-01, -9.5D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363577 2 N s 6 0.272945 1 O s
60 0.270565 3 O s 41 0.253303 2 N s
64 0.213845 3 O s 10 0.210813 1 O s
68 -0.179845 3 O s 37 0.169729 2 N s
29 -0.130077 2 N s 14 -0.118021 1 O s
Vector 11 Occ=2.000000D+00 E=-1.567930D+00
MO Center= -3.7D-03, 1.0D+00, -4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328072 7 N s 124 0.310084 6 N s
128 0.176595 6 N s 155 0.174776 7 N s
188 0.135407 9 C s 97 0.131350 5 C s
242 0.128629 11 N s 246 0.121812 11 N s
147 -0.118834 7 N s 120 -0.112608 6 N s
Vector 12 Occ=2.000000D+00 E=-1.494801D+00
MO Center= -5.2D-01, -1.0D+00, 1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.371589 3 O s 6 0.366654 1 O s
10 0.306744 1 O s 64 -0.305981 3 O s
68 0.188336 3 O s 14 -0.146217 1 O s
56 0.127879 3 O s 2 -0.126539 1 O s
35 -0.116021 2 N py 43 -0.104407 2 N py
Vector 13 Occ=2.000000D+00 E=-1.488045D+00
MO Center= 9.8D-01, 6.6D-01, -2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.452582 10 O s 219 0.313204 10 O s
188 0.259050 9 C s 211 -0.157322 10 O s
124 -0.118202 6 N s 218 0.104327 10 O pz
60 0.098756 3 O s 184 -0.098308 9 C s
210 -0.098434 10 O s 191 -0.091403 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.403452D+00
MO Center= 3.3D-01, -3.6D-02, -4.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.381064 11 N s 246 0.255105 11 N s
97 0.235873 5 C s 151 -0.199111 7 N s
238 -0.139647 11 N s 6 -0.118195 1 O s
124 -0.111337 6 N s 10 -0.100858 1 O s
215 -0.100186 10 O s 93 -0.088185 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321649D+00
MO Center= -1.9D-01, -3.9D-01, 6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.251525 2 N s 97 0.216716 5 C s
37 0.209423 2 N s 242 -0.209410 11 N s
60 -0.198471 3 O s 246 -0.180914 11 N s
64 -0.170621 3 O s 6 -0.168619 1 O s
41 -0.146336 2 N s 10 -0.143909 1 O s
Vector 16 Occ=2.000000D+00 E=-1.213493D+00
MO Center= -9.8D-02, 8.5D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309877 7 N s 155 0.268371 7 N s
124 -0.265251 6 N s 128 -0.256201 6 N s
33 0.190976 2 N s 37 0.137453 2 N s
41 -0.130170 2 N s 99 -0.128573 5 C py
196 0.128554 9 C s 6 -0.120347 1 O s
Vector 17 Occ=2.000000D+00 E=-1.109521D+00
MO Center= 3.0D-01, 4.5D-01, -6.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.356183 7 N s 132 -0.284370 6 N s
188 -0.223217 9 C s 196 -0.191651 9 C s
244 -0.153788 11 N py 242 0.150363 11 N s
154 0.134863 7 N pz 192 -0.132072 9 C s
105 0.130267 5 C s 126 0.128006 6 N py
Vector 18 Occ=2.000000D+00 E=-1.087882D+00
MO Center= -1.6D-01, -3.1D-01, 5.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235390 5 C s 33 -0.175288 2 N s
36 -0.147627 2 N pz 60 0.141173 3 O s
37 -0.135182 2 N s 245 0.134640 11 N pz
64 0.133963 3 O s 8 -0.129884 1 O py
63 0.126382 3 O pz 155 0.116866 7 N s
Vector 19 Occ=2.000000D+00 E=-1.064178D+00
MO Center= -2.1D-01, -1.0D+00, 8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219862 1 O py 35 -0.192708 2 N py
4 0.147129 1 O py 159 -0.133430 7 N s
63 0.131353 3 O pz 12 0.127595 1 O py
31 -0.126531 2 N py 275 -0.114341 13 H s
34 0.101133 2 N px 274 -0.099334 13 H s
Vector 20 Occ=2.000000D+00 E=-1.013097D+00
MO Center= -1.8D-01, -3.0D-01, 6.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.200531 2 N pz 63 -0.190827 3 O pz
245 0.184998 11 N pz 100 -0.166311 5 C pz
188 -0.158157 9 C s 132 0.144739 6 N s
32 0.133809 2 N pz 159 -0.130316 7 N s
59 -0.127726 3 O pz 241 0.124004 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.846337D-01
MO Center= -1.3D-01, 4.6D-01, 9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.179504 6 N pz 153 0.162511 7 N py
99 0.156372 5 C py 154 -0.139539 7 N pz
128 0.131034 6 N s 174 0.126832 8 H s
126 -0.125919 6 N py 123 0.123302 6 N pz
149 0.113431 7 N py 95 0.107972 5 C py
Vector 22 Occ=2.000000D+00 E=-9.647377D-01
MO Center= -2.7D-01, -2.3D-01, 6.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.195205 7 N s 34 0.187140 2 N px
10 0.152772 1 O s 35 0.144796 2 N py
37 -0.131474 2 N s 98 0.130520 5 C px
30 0.123423 2 N px 132 -0.123656 6 N s
7 0.119933 1 O px 38 0.119403 2 N px
Vector 23 Occ=2.000000D+00 E=-9.429297D-01
MO Center= 5.6D-01, 2.8D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.255475 11 N py 159 0.208724 7 N s
153 0.200788 7 N py 265 -0.186015 12 H s
190 -0.183173 9 C py 240 0.173994 11 N py
132 -0.155207 6 N s 149 0.133941 7 N py
264 -0.131452 12 H s 186 -0.124963 9 C py
Vector 24 Occ=2.000000D+00 E=-9.171680D-01
MO Center= 4.5D-03, 3.2D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185847 7 N px 10 -0.153506 1 O s
125 0.151674 6 N px 159 -0.147265 7 N s
7 -0.142260 1 O px 156 0.131105 7 N px
148 0.120229 7 N px 189 0.110675 9 C px
6 -0.106128 1 O s 11 -0.100397 1 O px
Vector 25 Occ=2.000000D+00 E=-8.573135D-01
MO Center= -6.9D-01, -3.9D-01, 1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.282704 7 N s 64 0.275512 3 O s
62 0.273364 3 O py 132 -0.264455 6 N s
66 0.194615 3 O py 58 0.190479 3 O py
60 0.186615 3 O s 83 -0.139265 4 H s
9 -0.113964 1 O pz 63 -0.112604 3 O pz
Vector 26 Occ=2.000000D+00 E=-8.554691D-01
MO Center= 1.2D+00, 6.7D-01, -2.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.424728 10 O s 215 0.287241 10 O s
218 -0.281808 10 O pz 188 -0.216104 9 C s
214 -0.204073 10 O pz 192 -0.176402 9 C s
191 0.167015 9 C pz 216 0.163450 10 O px
222 -0.144961 10 O pz 159 0.119035 7 N s
Vector 27 Occ=2.000000D+00 E=-8.218916D-01
MO Center= 4.2D-01, 1.2D-01, -6.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.177882 9 C px 216 0.176292 10 O px
7 0.148371 1 O px 10 0.137672 1 O s
220 0.136390 10 O px 185 0.119236 9 C px
212 0.118382 10 O px 125 -0.117499 6 N px
243 0.116834 11 N px 218 0.114052 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.179600D-01
MO Center= -1.2D-01, -5.8D-01, 7.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.231986 1 O px 10 0.208365 1 O s
11 0.171562 1 O px 3 0.160696 1 O px
61 -0.137988 3 O px 6 0.133788 1 O s
152 0.128446 7 N px 125 0.118356 6 N px
62 -0.117741 3 O py 65 -0.114925 3 O px
Vector 29 Occ=2.000000D+00 E=-7.903903D-01
MO Center= -6.4D-02, 1.1D+00, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391949 6 N s 124 0.230889 6 N s
126 0.204642 6 N py 217 0.172833 10 O py
127 0.166906 6 N pz 125 -0.164705 6 N px
155 -0.153807 7 N s 130 0.150083 6 N py
122 0.139145 6 N py 221 0.130247 10 O py
Vector 30 Occ=2.000000D+00 E=-7.756433D-01
MO Center= 2.2D-01, 8.3D-02, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.185229 3 O px 243 -0.177682 11 N px
98 -0.167219 5 C px 65 0.160436 3 O px
216 0.161030 10 O px 247 -0.140044 11 N px
57 0.125848 3 O px 220 0.121952 10 O px
102 -0.117111 5 C px 239 -0.115777 11 N px
Vector 31 Occ=2.000000D+00 E=-7.677037D-01
MO Center= -3.0D-01, -1.6D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.382027 1 O pz 13 0.341907 1 O pz
5 0.262614 1 O pz 132 -0.171544 6 N s
62 0.164757 3 O py 159 0.165470 7 N s
41 0.146240 2 N s 7 -0.134707 1 O px
66 0.132625 3 O py 61 -0.123560 3 O px
Vector 32 Occ=2.000000D+00 E=-7.042651D-01
MO Center= 8.9D-01, 8.3D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.351125 10 O py 221 0.283688 10 O py
213 0.241570 10 O py 159 -0.184599 7 N s
128 -0.165922 6 N s 41 0.136001 2 N s
216 -0.126147 10 O px 127 -0.113027 6 N pz
154 0.105320 7 N pz 134 0.098010 6 N py
Vector 33 Occ=2.000000D+00 E=-6.769333D-01
MO Center= -4.0D-02, -2.6D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.226737 3 O px 65 0.210257 3 O px
34 -0.192805 2 N px 243 0.186947 11 N px
247 0.169466 11 N px 38 -0.162631 2 N px
57 0.155575 3 O px 216 -0.144277 10 O px
159 0.136669 7 N s 30 -0.126861 2 N px
Vector 34 Occ=0.000000D+00 E=-5.664870D-01
MO Center= -1.5D-01, 7.1D-01, -2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235477 6 N px 156 -0.232582 7 N px
125 0.228324 6 N px 152 -0.220429 7 N px
34 -0.201971 2 N px 38 -0.189946 2 N px
121 0.150231 6 N px 148 -0.143879 7 N px
30 -0.132454 2 N px 158 -0.130613 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.101431D-01
MO Center= -7.8D-02, 2.6D-01, 9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.402546 5 C px 98 0.296420 5 C px
129 -0.283274 6 N px 104 0.263935 5 C pz
38 -0.260632 2 N px 125 -0.221458 6 N px
41 0.212630 2 N s 34 -0.197921 2 N px
94 0.188043 5 C px 42 -0.174549 2 N px
Vector 36 Occ=0.000000D+00 E=-3.685197D-01
MO Center= 7.8D-01, 4.7D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.494530 9 C px 189 0.325832 9 C px
195 0.260174 9 C pz 247 -0.256908 11 N px
220 -0.248850 10 O px 216 -0.211994 10 O px
185 0.208155 9 C px 102 0.199406 5 C px
191 0.182922 9 C pz 243 -0.171244 11 N px
Vector 37 Occ=0.000000D+00 E=-3.579339D-01
MO Center= -5.6D-01, -1.7D+00, 8.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.079786 2 N s 14 -0.821150 1 O s
10 -0.592210 1 O s 276 0.500454 13 H s
37 0.485530 2 N s 6 -0.266002 1 O s
43 -0.266601 2 N py 39 -0.250294 2 N py
11 0.221116 1 O px 275 0.219048 13 H s
Vector 38 Occ=0.000000D+00 E=-3.430601D-01
MO Center= -5.7D-01, -4.6D-01, 1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.790111 3 O s 132 0.658682 6 N s
84 -0.513144 4 H s 64 0.465911 3 O s
41 -0.433446 2 N s 128 0.400827 6 N s
103 -0.281344 5 C py 43 -0.252467 2 N py
60 0.248802 3 O s 44 -0.244091 2 N pz
Vector 39 Occ=0.000000D+00 E=-3.258793D-01
MO Center= 2.7D-01, 1.7D-01, -4.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.825500 2 N s 196 -0.791685 9 C s
132 0.603166 6 N s 155 0.574146 7 N s
37 0.556809 2 N s 246 0.545224 11 N s
192 -0.504890 9 C s 14 -0.394360 1 O s
266 -0.392694 12 H s 162 -0.361115 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.108263D-01
MO Center= -5.9D-01, -4.9D-01, 7.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.046316 2 N s 37 0.859894 2 N s
105 -0.654213 5 C s 132 -0.638489 6 N s
84 -0.422059 4 H s 175 0.421318 8 H s
155 -0.377866 7 N s 33 0.363249 2 N s
43 0.341042 2 N py 108 -0.331248 5 C pz
Vector 41 Occ=0.000000D+00 E=-2.921207D-01
MO Center= -2.4D-01, 9.1D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.301190 7 N s 132 1.226116 6 N s
175 0.692409 8 H s 105 -0.610941 5 C s
84 0.606906 4 H s 41 -0.455267 2 N s
68 -0.420650 3 O s 176 0.369843 8 H s
155 -0.364360 7 N s 44 0.338832 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.808892D-01
MO Center= 6.4D-02, -2.2D-01, -1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.992722 5 C s 132 -0.983691 6 N s
159 0.972397 7 N s 266 -0.562932 12 H s
192 -0.541581 9 C s 196 0.494734 9 C s
44 -0.452218 2 N pz 14 -0.391893 1 O s
68 0.367803 3 O s 37 0.333963 2 N s
Vector 43 Occ=0.000000D+00 E=-2.642002D-01
MO Center= -1.1D-01, -1.1D+00, 6.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.817890 6 N s 196 -0.711262 9 C s
84 0.676090 4 H s 276 -0.653434 13 H s
68 -0.499124 3 O s 266 0.460000 12 H s
267 0.446421 12 H s 14 0.436043 1 O s
246 -0.420502 11 N s 106 0.402905 5 C px
Vector 44 Occ=0.000000D+00 E=-2.453642D-01
MO Center= 2.8D-01, 1.9D-01, -6.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.783143 9 C s 105 -1.063162 5 C s
192 0.871896 9 C s 132 -0.865998 6 N s
108 0.706389 5 C pz 250 0.627676 11 N s
253 0.611780 11 N pz 162 0.575509 7 N pz
41 -0.520543 2 N s 199 0.413424 9 C pz
Vector 45 Occ=0.000000D+00 E=-2.384229D-01
MO Center= 1.6D-01, 5.3D-01, -3.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.993968 9 C s 108 -0.866532 5 C pz
68 -0.768499 3 O s 105 -0.751071 5 C s
14 0.610325 1 O s 41 0.608237 2 N s
192 0.598924 9 C s 84 0.439655 4 H s
276 -0.416304 13 H s 43 0.382118 2 N py
Vector 46 Occ=0.000000D+00 E=-2.278095D-01
MO Center= 1.8D-01, 3.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.510864 6 N s 41 0.970871 2 N s
108 -0.951981 5 C pz 106 0.934000 5 C px
276 0.858757 13 H s 159 -0.825419 7 N s
162 -0.646792 7 N pz 223 -0.529270 10 O s
196 -0.484348 9 C s 68 -0.467078 3 O s
Vector 47 Occ=0.000000D+00 E=-2.127832D-01
MO Center= 1.7D-01, -4.5D-01, -1.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.861605 2 N s 107 1.721233 5 C py
159 -1.448849 7 N s 196 -1.167257 9 C s
101 1.140992 5 C s 14 -1.102179 1 O s
135 -0.966842 6 N pz 134 0.842717 6 N py
108 -0.823474 5 C pz 68 -0.751487 3 O s
Vector 48 Occ=0.000000D+00 E=-1.931763D-01
MO Center= 2.2D-02, -8.8D-02, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.064847 6 N s 159 -6.725334 7 N s
162 -2.421702 7 N pz 135 -1.976322 6 N pz
107 -1.643147 5 C py 105 1.425514 5 C s
108 1.240223 5 C pz 252 1.001159 11 N py
14 -0.989813 1 O s 161 0.949733 7 N py
Vector 49 Occ=0.000000D+00 E=-1.892894D-01
MO Center= -2.0D-01, 7.3D-02, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.925608 1 O s 106 -0.887678 5 C px
197 0.814489 9 C px 43 0.722120 2 N py
160 0.666399 7 N px 159 -0.648635 7 N s
68 -0.580939 3 O s 134 0.555600 6 N py
42 -0.484809 2 N px 105 0.483938 5 C s
Vector 50 Occ=0.000000D+00 E=-1.815260D-01
MO Center= -4.7D-02, 6.4D-02, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.712896 6 N s 159 -2.216144 7 N s
105 1.259008 5 C s 253 -1.205186 11 N pz
107 -0.973634 5 C py 161 0.840641 7 N py
196 -0.793957 9 C s 160 0.687335 7 N px
106 0.644313 5 C px 276 -0.612982 13 H s
Vector 51 Occ=0.000000D+00 E=-1.742596D-01
MO Center= -2.6D-02, 5.6D-01, 4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.013414 6 N s 159 -2.654273 7 N s
108 -2.276519 5 C pz 41 2.066771 2 N s
68 -1.697010 3 O s 250 -1.617259 11 N s
105 0.993122 5 C s 84 0.953404 4 H s
44 0.937667 2 N pz 161 0.929161 7 N py
Vector 52 Occ=0.000000D+00 E=-1.609949D-01
MO Center= 7.9D-01, 2.0D-02, -1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.598647 9 C s 41 -2.642016 2 N s
198 -1.830891 9 C py 108 1.696749 5 C pz
101 -1.153444 5 C s 252 1.133072 11 N py
68 1.100424 3 O s 161 1.013243 7 N py
199 0.825179 9 C pz 132 -0.657711 6 N s
Vector 53 Occ=0.000000D+00 E=-1.555573D-01
MO Center= -3.6D-01, -1.8D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.428045 2 N s 159 3.163195 7 N s
108 -3.131486 5 C pz 68 -2.869349 3 O s
196 -2.530687 9 C s 106 2.006911 5 C px
132 -1.848934 6 N s 44 1.259265 2 N pz
267 -1.170948 12 H s 14 -1.161218 1 O s
Vector 54 Occ=0.000000D+00 E=-1.514065D-01
MO Center= -6.7D-02, -7.4D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.451563 9 C s 252 -1.987101 11 N py
41 1.485539 2 N s 107 1.440321 5 C py
14 -1.347458 1 O s 43 -1.137858 2 N py
44 1.059357 2 N pz 68 -0.984457 3 O s
108 0.981186 5 C pz 250 -0.935807 11 N s
Vector 55 Occ=0.000000D+00 E=-1.413042D-01
MO Center= -3.6D-01, -1.4D-01, 1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.846181 2 N s 196 -2.703357 9 C s
44 2.159577 2 N pz 68 -1.910537 3 O s
199 -1.721813 9 C pz 105 1.704676 5 C s
43 -1.351043 2 N py 250 1.231019 11 N s
85 -1.212059 4 H s 276 -1.101348 13 H s
Vector 56 Occ=0.000000D+00 E=-1.317669D-01
MO Center= -2.5D-01, -4.1D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.243560 7 N s 132 -6.073366 6 N s
68 3.243450 3 O s 41 -2.433228 2 N s
135 2.365190 6 N pz 162 2.322616 7 N pz
107 -2.286340 5 C py 43 -2.113375 2 N py
42 2.065739 2 N px 196 2.046462 9 C s
Vector 57 Occ=0.000000D+00 E=-1.213820D-01
MO Center= -3.5D-01, 8.6D-01, -9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.011226 5 C py 176 -1.939162 8 H s
134 -1.697281 6 N py 161 1.666923 7 N py
42 1.528548 2 N px 250 1.366820 11 N s
196 -1.266023 9 C s 106 -1.207699 5 C px
43 -1.188413 2 N py 41 1.149087 2 N s
Vector 58 Occ=0.000000D+00 E=-1.200099D-01
MO Center= 2.7D-01, -7.2D-01, 7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.982559 9 C s 105 -2.662124 5 C s
250 -2.507312 11 N s 267 -2.241321 12 H s
134 -1.568998 6 N py 68 1.515151 3 O s
159 1.384529 7 N s 84 -1.271628 4 H s
162 1.171173 7 N pz 107 -1.129532 5 C py
Vector 59 Occ=0.000000D+00 E=-1.125232D-01
MO Center= 7.2D-01, 3.8D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.156997 5 C s 196 -4.744049 9 C s
108 -3.828205 5 C pz 14 2.654908 1 O s
43 2.661629 2 N py 199 -2.452806 9 C pz
267 -2.280121 12 H s 197 2.096821 9 C px
106 2.050516 5 C px 161 -1.610201 7 N py
Vector 60 Occ=0.000000D+00 E=-1.098094D-01
MO Center= 3.1D-02, 3.7D-01, -1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 2.518446 12 H s 105 -2.155856 5 C s
250 -1.929905 11 N s 196 -1.667103 9 C s
132 1.471856 6 N s 133 1.461276 6 N px
134 -1.415629 6 N py 14 -1.231870 1 O s
41 1.079332 2 N s 135 -1.035245 6 N pz
Vector 61 Occ=0.000000D+00 E=-1.043693D-01
MO Center= 9.7D-02, 7.9D-01, -9.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.997748 9 C s 159 -8.173844 7 N s
132 6.864918 6 N s 108 5.698039 5 C pz
105 -5.654233 5 C s 199 4.581011 9 C pz
41 -4.468143 2 N s 107 -2.706445 5 C py
106 -2.637501 5 C px 135 -2.454845 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.935855D-02
MO Center= -3.9D-01, 2.4D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.788004 5 C s 196 -4.205454 9 C s
250 -2.980878 11 N s 199 -2.139924 9 C pz
41 -1.938495 2 N s 108 -1.839947 5 C pz
134 1.516411 6 N py 197 1.477830 9 C px
135 -1.461530 6 N pz 107 1.360840 5 C py
Vector 63 Occ=0.000000D+00 E=-8.870857D-02
MO Center= -1.1D-01, 6.4D-01, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.945847 9 C s 105 -6.325506 5 C s
108 4.573457 5 C pz 107 -4.519906 5 C py
41 -4.236286 2 N s 132 -3.305525 6 N s
199 3.134692 9 C pz 160 -2.923754 7 N px
252 2.583900 11 N py 135 2.341507 6 N pz
Vector 64 Occ=0.000000D+00 E=-8.263852D-02
MO Center= -6.9D-01, -9.9D-01, 9.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.644622 6 N s 43 -5.372933 2 N py
159 -5.202574 7 N s 107 4.966378 5 C py
41 4.490294 2 N s 196 -3.512410 9 C s
162 -3.248064 7 N pz 250 2.945831 11 N s
14 -2.907748 1 O s 135 -1.653432 6 N pz
Vector 65 Occ=0.000000D+00 E=-7.641408D-02
MO Center= -2.3D-02, -7.4D-02, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.626792 2 N py 132 -3.578298 6 N s
159 2.779418 7 N s 196 2.763961 9 C s
14 2.695776 1 O s 106 2.700886 5 C px
108 2.111899 5 C pz 251 -1.938956 11 N px
42 -1.681890 2 N px 68 -1.608026 3 O s
Vector 66 Occ=0.000000D+00 E=-5.981757D-02
MO Center= 3.4D-01, -8.9D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.214713 7 N s 132 -6.176053 6 N s
105 -5.350727 5 C s 196 4.176986 9 C s
135 3.605649 6 N pz 108 3.323827 5 C pz
107 -3.069552 5 C py 267 -2.466000 12 H s
160 -2.148251 7 N px 198 -2.039907 9 C py
Vector 67 Occ=0.000000D+00 E=-5.584006D-02
MO Center= 2.3D-02, -2.4D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.226681 9 C s 159 -8.575213 7 N s
41 -8.347467 2 N s 250 -7.554223 11 N s
105 6.015969 5 C s 132 3.381059 6 N s
101 3.138363 5 C s 68 2.519908 3 O s
43 -2.351669 2 N py 135 -2.071161 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.376688D-02
MO Center= 6.0D-01, -7.6D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.380790 5 C s 41 -5.429031 2 N s
196 -5.372981 9 C s 159 -5.268080 7 N s
44 -5.161004 2 N pz 253 -4.983336 11 N pz
132 4.627639 6 N s 68 4.251882 3 O s
43 -2.722043 2 N py 250 -2.435448 11 N s
Vector 69 Occ=0.000000D+00 E=-4.395888D-02
MO Center= 1.2D-01, 2.2D-01, -1.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.875458 5 C s 196 -5.615399 9 C s
41 -4.891979 2 N s 132 4.312753 6 N s
161 3.342079 7 N py 175 -2.872300 8 H s
253 -2.759715 11 N pz 162 -2.407709 7 N pz
251 2.176180 11 N px 267 -2.066915 12 H s
Vector 70 Occ=0.000000D+00 E=-3.484213D-02
MO Center= -2.2D-01, -3.1D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.733235 7 N s 132 -11.585516 6 N s
135 5.480349 6 N pz 250 -4.369088 11 N s
134 -4.206978 6 N py 43 -3.783577 2 N py
162 3.419747 7 N pz 44 -3.141007 2 N pz
133 -2.772036 6 N px 106 2.559018 5 C px
Vector 71 Occ=0.000000D+00 E=-3.379665D-02
MO Center= -3.8D-01, -1.0D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.250110 5 C s 196 -5.249118 9 C s
42 2.954132 2 N px 108 -2.610169 5 C pz
14 -1.998093 1 O s 253 -1.903420 11 N pz
133 1.828564 6 N px 69 -1.777911 3 O px
198 1.620505 9 C py 44 1.589794 2 N pz
Vector 72 Occ=0.000000D+00 E=-2.590808D-02
MO Center= 2.3D-02, -1.6D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.089581 2 N s 250 -9.366438 11 N s
105 -8.938355 5 C s 196 5.744975 9 C s
44 -5.008261 2 N pz 108 -4.393158 5 C pz
107 3.575370 5 C py 14 -3.434241 1 O s
159 -3.084117 7 N s 42 2.819365 2 N px
Vector 73 Occ=0.000000D+00 E=-1.928623D-02
MO Center= 6.1D-01, 3.2D-01, -9.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.989388 2 N s 132 -10.774136 6 N s
198 5.804055 9 C py 108 -5.390036 5 C pz
252 -4.984367 11 N py 162 4.854720 7 N pz
250 4.703390 11 N s 107 4.563317 5 C py
266 -4.136077 12 H s 159 3.708942 7 N s
Vector 74 Occ=0.000000D+00 E=-7.680393D-04
MO Center= -2.2D-01, -1.7D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.891653 9 C s 108 -9.372385 5 C pz
105 9.030859 5 C s 159 8.000227 7 N s
44 6.988095 2 N pz 106 6.221019 5 C px
68 -4.686489 3 O s 250 -4.679823 11 N s
135 4.601961 6 N pz 42 -4.513620 2 N px
Vector 75 Occ=0.000000D+00 E= 5.089552D-03
MO Center= -2.3D-01, 2.2D-01, 5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -12.308289 5 C pz 105 11.765760 5 C s
250 -10.919471 11 N s 196 -10.022770 9 C s
41 9.132673 2 N s 106 8.087999 5 C px
68 -6.772397 3 O s 43 6.672446 2 N py
42 -5.712762 2 N px 44 5.170993 2 N pz
Vector 76 Occ=0.000000D+00 E= 1.309404D-02
MO Center= -1.5D-02, -6.4D-01, 7.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.598204 7 N s 132 -13.507524 6 N s
250 -7.312144 11 N s 135 6.616432 6 N pz
276 -6.037320 13 H s 107 -5.522972 5 C py
42 5.446266 2 N px 162 5.233734 7 N pz
15 -4.748223 1 O px 134 -4.108300 6 N py
Vector 77 Occ=0.000000D+00 E= 2.587377D-02
MO Center= 5.8D-01, 7.0D-01, -5.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -20.214871 9 C s 41 18.952771 2 N s
132 -18.685302 6 N s 105 14.168293 5 C s
108 -11.435672 5 C pz 159 9.970888 7 N s
107 9.720724 5 C py 106 5.900664 5 C px
199 -4.972607 9 C pz 14 -4.204634 1 O s
Vector 78 Occ=0.000000D+00 E= 2.752131D-02
MO Center= 7.9D-01, 5.7D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.169241 6 N s 159 -16.616461 7 N s
196 14.789332 9 C s 105 -11.704277 5 C s
108 11.603330 5 C pz 41 -8.546168 2 N s
135 -6.305432 6 N pz 107 -5.151094 5 C py
197 -4.150206 9 C px 44 -2.581212 2 N pz
Vector 79 Occ=0.000000D+00 E= 3.973930D-02
MO Center= 1.2D-01, 2.4D-01, -3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.568000 7 N s 134 -5.005373 6 N py
252 -4.912334 11 N py 107 4.690645 5 C py
266 -4.712052 12 H s 43 -4.108705 2 N py
108 -3.137729 5 C pz 132 -2.979125 6 N s
135 2.952722 6 N pz 192 2.462741 9 C s
Vector 80 Occ=0.000000D+00 E= 5.229543D-02
MO Center= -2.9D-01, 7.1D-01, 6.7D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 36.498091 6 N s 159 -36.676569 7 N s
41 18.071861 2 N s 196 -14.274975 9 C s
105 11.507781 5 C s 162 -11.101052 7 N pz
108 -10.889721 5 C pz 135 -10.177645 6 N pz
250 -6.650781 11 N s 160 6.235245 7 N px
Vector 81 Occ=0.000000D+00 E= 7.149739D-02
MO Center= 3.4D-02, 4.9D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.771765 7 N s 132 -13.375559 6 N s
161 -6.918374 7 N py 223 -6.152918 10 O s
252 -5.684408 11 N py 135 4.401166 6 N pz
43 4.286972 2 N py 44 -4.115391 2 N pz
266 -3.920568 12 H s 70 -3.414064 3 O py
Vector 82 Occ=0.000000D+00 E= 7.585174D-02
MO Center= 4.5D-01, 1.3D+00, -1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.951690 7 N s 132 -14.622357 6 N s
250 -9.893570 11 N s 161 -8.853261 7 N py
162 6.482204 7 N pz 44 -4.898535 2 N pz
252 -4.788960 11 N py 175 4.365883 8 H s
68 3.932709 3 O s 176 3.508398 8 H s
Vector 83 Occ=0.000000D+00 E= 8.401290D-02
MO Center= 8.7D-01, 7.4D-01, -1.7D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.263259 6 N s 159 -23.727894 7 N s
196 16.626086 9 C s 105 -15.704504 5 C s
41 -8.690682 2 N s 199 8.073460 9 C pz
108 7.558863 5 C pz 162 -6.814698 7 N pz
135 -5.672962 6 N pz 14 5.290764 1 O s
Vector 84 Occ=0.000000D+00 E= 8.753231D-02
MO Center= 1.0D+00, 1.5D-01, -1.7D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.801038 7 N s 132 18.107072 6 N s
105 -16.161483 5 C s 196 15.130287 9 C s
199 7.294863 9 C pz 108 7.200828 5 C pz
107 -6.394521 5 C py 135 -5.843500 6 N pz
134 5.699570 6 N py 43 4.625649 2 N py
Vector 85 Occ=0.000000D+00 E= 9.257823D-02
MO Center= 5.5D-01, -2.1D-01, -7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 22.992368 5 C s 196 -21.864662 9 C s
14 12.988746 1 O s 43 12.765428 2 N py
132 -12.185846 6 N s 108 -10.239422 5 C pz
68 -8.390451 3 O s 159 7.899298 7 N s
199 -7.815452 9 C pz 42 -7.090636 2 N px
Vector 86 Occ=0.000000D+00 E= 9.671254D-02
MO Center= -3.1D-01, -6.2D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.966463 2 N s 68 -13.949742 3 O s
14 -10.788227 1 O s 252 -7.401165 11 N py
44 6.615224 2 N pz 84 5.898086 4 H s
70 5.793054 3 O py 105 -4.981994 5 C s
135 -4.937879 6 N pz 159 -4.346273 7 N s
Vector 87 Occ=0.000000D+00 E= 1.154351D-01
MO Center= 6.3D-03, 6.3D-02, -9.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.262731 6 N s 68 -9.140761 3 O s
41 8.914327 2 N s 159 6.458196 7 N s
44 4.215176 2 N pz 14 -3.611647 1 O s
250 3.480074 11 N s 135 3.382609 6 N pz
42 -2.562741 2 N px 162 2.545060 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.419279D-01
MO Center= -1.4D-01, 1.8D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 55.045432 7 N s 132 -45.558949 6 N s
135 22.263381 6 N pz 134 -15.325505 6 N py
162 14.686417 7 N pz 14 -14.183083 1 O s
196 -12.346763 9 C s 43 -11.700414 2 N py
68 10.894501 3 O s 160 -9.404786 7 N px
Vector 89 Occ=0.000000D+00 E= 1.616749D-01
MO Center= 2.7D-01, 5.4D-01, -5.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.723963 7 N s 132 12.038984 6 N s
196 7.881787 9 C s 105 -6.075357 5 C s
175 5.103455 8 H s 223 -3.690171 10 O s
84 -3.187375 4 H s 192 2.891145 9 C s
68 2.790293 3 O s 161 -2.737895 7 N py
Vector 90 Occ=0.000000D+00 E= 1.694453D-01
MO Center= -7.3D-01, -5.9D-01, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.680439 7 N s 132 -28.751909 6 N s
68 -15.232712 3 O s 135 11.357985 6 N pz
14 9.105653 1 O s 41 7.990373 2 N s
162 7.833692 7 N pz 43 6.499976 2 N py
134 -5.152509 6 N py 276 -4.771636 13 H s
Vector 91 Occ=0.000000D+00 E= 2.073831D-01
MO Center= -4.2D-01, -1.2D+00, 7.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.875450 7 N s 132 -18.082695 6 N s
135 7.874731 6 N pz 43 6.877124 2 N py
14 6.772999 1 O s 68 -5.889441 3 O s
162 4.635384 7 N pz 250 -4.596386 11 N s
253 -3.420355 11 N pz 133 -3.384022 6 N px
Vector 92 Occ=0.000000D+00 E= 2.176893D-01
MO Center= -4.3D-01, -9.7D-01, 1.0D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.046823 7 N s 132 -16.740255 6 N s
135 8.983816 6 N pz 84 -6.584297 4 H s
134 -5.745996 6 N py 162 5.754379 7 N pz
276 -3.940149 13 H s 133 -3.689976 6 N px
71 3.489647 3 O pz 43 -3.353140 2 N py
Vector 93 Occ=0.000000D+00 E= 2.425335D-01
MO Center= -3.0D-01, -7.2D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.215745 2 N s 196 -10.982366 9 C s
108 -9.094838 5 C pz 105 8.543708 5 C s
14 -6.560883 1 O s 43 -6.198839 2 N py
44 6.178681 2 N pz 250 -5.570427 11 N s
84 -4.297691 4 H s 101 3.933623 5 C s
Vector 94 Occ=0.000000D+00 E= 2.580037D-01
MO Center= -1.4D-01, -4.9D-01, 5.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.058075 7 N s 41 -11.691172 2 N s
132 -10.951694 6 N s 68 10.511554 3 O s
135 7.196288 6 N pz 105 6.224334 5 C s
134 -5.687719 6 N py 162 5.579641 7 N pz
250 -4.844402 11 N s 43 -4.356399 2 N py
Vector 95 Occ=0.000000D+00 E= 2.602236D-01
MO Center= -8.5D-02, -4.5D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.100371 3 O s 196 10.371578 9 C s
44 -10.071613 2 N pz 250 -8.797424 11 N s
43 -8.149048 2 N py 159 -7.843422 7 N s
14 -7.177538 1 O s 42 7.063630 2 N px
41 -6.777511 2 N s 108 5.932598 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.681624D-01
MO Center= 2.3D-01, 9.6D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.407657 6 N s 159 -12.045606 7 N s
135 -5.957684 6 N pz 175 -4.844184 8 H s
196 4.691923 9 C s 108 4.662991 5 C pz
41 -4.634832 2 N s 161 4.573291 7 N py
162 -4.219862 7 N pz 105 -4.179706 5 C s
Vector 97 Occ=0.000000D+00 E= 2.776962D-01
MO Center= 3.5D-01, 2.8D-02, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.851327 6 N s 159 -11.206868 7 N s
105 -7.650950 5 C s 250 6.132428 11 N s
108 5.777932 5 C pz 196 5.086107 9 C s
135 -4.471859 6 N pz 223 -3.394246 10 O s
106 -3.157471 5 C px 162 -2.955888 7 N pz
Vector 98 Occ=0.000000D+00 E= 2.842408D-01
MO Center= 4.6D-01, 5.4D-01, -9.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.511025 7 N s 250 -10.011518 11 N s
175 -7.606238 8 H s 161 7.062732 7 N py
266 6.732662 12 H s 105 5.350010 5 C s
132 -5.206373 6 N s 252 3.739453 11 N py
135 3.321927 6 N pz 246 -3.178762 11 N s
Vector 99 Occ=0.000000D+00 E= 2.921228D-01
MO Center= 4.1D-01, -1.8D-01, -6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.891512 7 N s 132 7.514516 6 N s
196 5.508628 9 C s 68 5.343049 3 O s
44 -4.487262 2 N pz 108 3.960501 5 C pz
43 -3.631343 2 N py 105 -3.571606 5 C s
42 3.059359 2 N px 14 -2.993442 1 O s
Vector 100 Occ=0.000000D+00 E= 3.231346D-01
MO Center= 5.6D-02, -5.5D-02, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.271275 2 N s 159 -9.723507 7 N s
108 -8.995173 5 C pz 196 -8.909671 9 C s
68 -7.295357 3 O s 105 5.323349 5 C s
132 4.593178 6 N s 107 4.417554 5 C py
106 4.108246 5 C px 101 -3.885570 5 C s
Vector 101 Occ=0.000000D+00 E= 3.358459D-01
MO Center= 2.1D-01, 2.1D-01, -3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.074191 7 N s 132 -4.267708 6 N s
135 2.814175 6 N pz 162 2.731335 7 N pz
266 -2.681726 12 H s 160 -2.659134 7 N px
251 2.668103 11 N px 134 -2.502395 6 N py
101 2.350589 5 C s 103 -2.080917 5 C py
Vector 102 Occ=0.000000D+00 E= 3.364569D-01
MO Center= -1.2D-01, 4.0D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.613561 5 C s 159 5.181418 7 N s
41 5.125405 2 N s 68 -4.184528 3 O s
101 3.523387 5 C s 103 -3.311709 5 C py
104 -2.842262 5 C pz 249 -2.777904 11 N pz
196 2.627404 9 C s 162 2.430224 7 N pz
Vector 103 Occ=0.000000D+00 E= 3.443025D-01
MO Center= -2.2D-01, 4.8D-01, -1.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -3.411496 2 N px 41 3.325187 2 N s
105 -2.863849 5 C s 43 2.833836 2 N py
132 -2.582569 6 N s 104 -2.532743 5 C pz
68 -2.430923 3 O s 106 2.432589 5 C px
159 2.432198 7 N s 102 2.397312 5 C px
Vector 104 Occ=0.000000D+00 E= 3.637237D-01
MO Center= 2.7D-02, 9.1D-02, 9.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.361163 2 N s 159 11.114427 7 N s
101 -7.556696 5 C s 108 -7.154524 5 C pz
250 -6.864375 11 N s 196 -5.724127 9 C s
132 -4.568160 6 N s 194 -4.529788 9 C py
192 4.269800 9 C s 135 3.483578 6 N pz
Vector 105 Occ=0.000000D+00 E= 3.829955D-01
MO Center= -2.3D-01, 6.5D-01, 2.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.969923 11 N s 132 5.529005 6 N s
159 -5.069548 7 N s 162 -3.707760 7 N pz
105 -3.057776 5 C s 246 3.048833 11 N s
106 -2.865041 5 C px 104 2.748700 5 C pz
108 2.486691 5 C pz 128 -2.398963 6 N s
Vector 106 Occ=0.000000D+00 E= 3.914565D-01
MO Center= -1.0D-01, -5.4D-01, 4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.129446 2 N s 105 8.073056 5 C s
196 -7.094989 9 C s 101 6.963130 5 C s
14 -5.811091 1 O s 43 -5.253400 2 N py
250 -5.109540 11 N s 108 -4.709584 5 C pz
159 4.247101 7 N s 266 -3.613131 12 H s
Vector 107 Occ=0.000000D+00 E= 3.994320D-01
MO Center= -4.2D-01, -6.3D-02, 6.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.472750 7 N s 132 -7.965823 6 N s
43 -7.401794 2 N py 41 -7.198495 2 N s
135 6.534142 6 N pz 68 6.134851 3 O s
134 -5.672030 6 N py 250 5.394745 11 N s
104 5.174470 5 C pz 44 -3.703055 2 N pz
Vector 108 Occ=0.000000D+00 E= 4.204260D-01
MO Center= 1.3D-01, 7.5D-02, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.693268 5 C s 196 -5.876821 9 C s
44 4.033849 2 N pz 41 -3.543076 2 N s
108 -3.277174 5 C pz 68 -3.009045 3 O s
175 -2.392667 8 H s 104 2.341479 5 C pz
161 2.327904 7 N py 106 2.260775 5 C px
Vector 109 Occ=0.000000D+00 E= 4.277140D-01
MO Center= 3.8D-03, 5.1D-01, 2.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -12.384190 6 N s 41 12.134899 2 N s
159 7.320691 7 N s 250 -6.698290 11 N s
252 -6.640275 11 N py 161 -6.265033 7 N py
104 -5.276121 5 C pz 101 4.900979 5 C s
128 -4.922992 6 N s 107 4.567129 5 C py
Vector 110 Occ=0.000000D+00 E= 4.308851D-01
MO Center= -1.5D-01, 1.3D-01, 6.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.396245 5 C s 159 16.274191 7 N s
132 -14.374819 6 N s 196 -12.129900 9 C s
41 -10.589727 2 N s 101 9.084614 5 C s
108 -7.332891 5 C pz 135 7.042197 6 N pz
134 -4.212425 6 N py 14 3.957531 1 O s
Vector 111 Occ=0.000000D+00 E= 4.487856D-01
MO Center= -9.0D-02, 2.6D-01, 3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.934008 5 C s 196 -8.973918 9 C s
159 5.662143 7 N s 108 -5.095314 5 C pz
223 5.036448 10 O s 42 -4.609023 2 N px
250 -4.561083 11 N s 106 4.317970 5 C px
44 4.253790 2 N pz 101 4.157816 5 C s
Vector 112 Occ=0.000000D+00 E= 4.529220D-01
MO Center= -9.9D-02, 4.3D-01, 3.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.122138 6 N s 159 -6.701959 7 N s
103 -6.154841 5 C py 223 5.889647 10 O s
192 -5.244361 9 C s 196 -5.129106 9 C s
44 4.685731 2 N pz 104 4.187191 5 C pz
68 -4.040284 3 O s 14 -3.959481 1 O s
Vector 113 Occ=0.000000D+00 E= 4.751060D-01
MO Center= 2.4D-01, -3.3D-01, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.916080 9 C s 101 8.447862 5 C s
250 -6.450087 11 N s 41 5.844711 2 N s
252 -5.350634 11 N py 14 -5.274691 1 O s
223 -4.423593 10 O s 159 -3.192293 7 N s
37 -2.985271 2 N s 219 -2.998765 10 O s
Vector 114 Occ=0.000000D+00 E= 4.768702D-01
MO Center= 4.0D-02, -1.6D-01, 1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.985116 6 N s 159 -15.144928 7 N s
196 12.197811 9 C s 41 -11.355342 2 N s
108 7.760424 5 C pz 135 -6.668171 6 N pz
223 -5.959044 10 O s 105 -5.276741 5 C s
192 5.063528 9 C s 195 -4.498007 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.107649D-01
MO Center= -2.8D-01, -2.8D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.453866 2 N s 132 -5.676207 6 N s
14 -4.498910 1 O s 192 4.247177 9 C s
108 -3.902071 5 C pz 159 3.875183 7 N s
101 3.669613 5 C s 105 3.636980 5 C s
196 -3.556514 9 C s 250 -3.498017 11 N s
Vector 116 Occ=0.000000D+00 E= 5.250336D-01
MO Center= 4.9D-02, 1.0D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.245746 6 N s 159 -14.624554 7 N s
223 -8.112815 10 O s 195 -5.601641 9 C pz
105 -5.412068 5 C s 162 -5.245415 7 N pz
250 5.085252 11 N s 135 -5.024027 6 N pz
196 4.093675 9 C s 194 3.547402 9 C py
Vector 117 Occ=0.000000D+00 E= 5.302431D-01
MO Center= 2.9D-02, 4.5D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.419592 7 N s 132 7.294674 6 N s
192 4.208966 9 C s 196 3.471398 9 C s
105 -2.742118 5 C s 41 2.675510 2 N s
161 2.349431 7 N py 250 -2.271591 11 N s
155 -2.211741 7 N s 194 1.950134 9 C py
Vector 118 Occ=0.000000D+00 E= 5.449097D-01
MO Center= 3.7D-01, 2.3D-01, -5.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.652077 7 N s 41 -7.444391 2 N s
192 -7.195262 9 C s 132 -6.806168 6 N s
250 6.274941 11 N s 196 -6.038860 9 C s
161 -4.558200 7 N py 157 -3.994490 7 N py
105 3.645171 5 C s 14 3.482533 1 O s
Vector 119 Occ=0.000000D+00 E= 5.532953D-01
MO Center= 3.9D-01, 3.0D-01, -8.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.103255 7 N s 132 6.016769 6 N s
196 1.969582 9 C s 105 -1.632975 5 C s
162 -1.559775 7 N pz 41 1.507204 2 N s
250 -1.464809 11 N s 135 -1.387286 6 N pz
102 1.347170 5 C px 192 1.340313 9 C s
Vector 120 Occ=0.000000D+00 E= 5.789480D-01
MO Center= 1.5D-01, -1.4D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.255270 7 N s 132 -11.803150 6 N s
155 -5.669602 7 N s 101 5.039045 5 C s
37 -4.270132 2 N s 162 4.081508 7 N pz
250 4.088284 11 N s 135 3.434153 6 N pz
246 -3.397268 11 N s 41 -3.273168 2 N s
Vector 121 Occ=0.000000D+00 E= 5.798355D-01
MO Center= 6.5D-02, -1.4D+00, 9.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.357076 6 N s 159 -4.116174 7 N s
105 -3.709549 5 C s 192 -3.644081 9 C s
101 -2.780849 5 C s 275 -2.204093 13 H s
12 -2.016617 1 O py 11 -1.945769 1 O px
10 1.932225 1 O s 246 1.935467 11 N s
Vector 122 Occ=0.000000D+00 E= 6.226706D-01
MO Center= 1.3D-01, -2.1D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.309176 5 C s 132 -8.598652 6 N s
196 -8.557836 9 C s 246 5.590433 11 N s
104 4.392327 5 C pz 192 -4.299465 9 C s
44 4.008053 2 N pz 101 4.003771 5 C s
68 -3.677813 3 O s 159 3.531409 7 N s
Vector 123 Occ=0.000000D+00 E= 6.438561D-01
MO Center= -3.4D-01, 4.7D-01, 4.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.561506 6 N s 159 -11.776068 7 N s
68 -7.472352 3 O s 103 -6.121485 5 C py
43 6.002783 2 N py 135 -5.124183 6 N pz
250 -4.880679 11 N s 107 -4.827451 5 C py
14 4.747886 1 O s 161 -4.588089 7 N py
Vector 124 Occ=0.000000D+00 E= 6.576615D-01
MO Center= 1.8D-01, 4.1D-01, -3.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.102337 2 N s 250 -5.232743 11 N s
252 -4.599158 11 N py 159 4.546063 7 N s
266 -4.195529 12 H s 248 -4.032147 11 N py
103 3.965203 5 C py 132 -3.963884 6 N s
155 -3.590194 7 N s 161 -3.497077 7 N py
Vector 125 Occ=0.000000D+00 E= 6.768360D-01
MO Center= 4.5D-01, 2.1D-01, -8.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.011191 6 N s 159 -5.264176 7 N s
41 -4.522657 2 N s 196 3.708984 9 C s
192 2.875275 9 C s 68 2.517611 3 O s
108 2.488279 5 C pz 105 -2.265215 5 C s
161 2.182571 7 N py 43 -2.021224 2 N py
Vector 126 Occ=0.000000D+00 E= 6.918617D-01
MO Center= -2.3D-01, -1.2D-01, 5.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.581173 6 N s 159 -9.311331 7 N s
196 8.010216 9 C s 105 -5.217021 5 C s
192 4.930028 9 C s 41 -4.031707 2 N s
101 -3.834150 5 C s 108 3.211843 5 C pz
128 3.209332 6 N s 250 -3.139072 11 N s
Vector 127 Occ=0.000000D+00 E= 7.075885D-01
MO Center= 1.2D-01, 8.8D-03, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.696739 11 N s 101 8.297172 5 C s
196 6.270392 9 C s 159 6.227611 7 N s
132 -5.574913 6 N s 41 -4.744122 2 N s
161 4.037112 7 N py 175 -3.899942 8 H s
195 3.454530 9 C pz 105 -3.313914 5 C s
Vector 128 Occ=0.000000D+00 E= 7.086477D-01
MO Center= -6.4D-01, -2.6D-01, 1.4D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.482556 7 N s 132 -7.841904 6 N s
68 5.462573 3 O s 14 -4.447496 1 O s
135 3.593465 6 N pz 43 -3.526212 2 N py
39 -3.281742 2 N py 41 -3.250640 2 N s
192 3.194580 9 C s 42 3.116349 2 N px
Vector 129 Occ=0.000000D+00 E= 7.225434D-01
MO Center= -5.5D-01, -3.7D-01, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.088417 1 O s 159 -6.066166 7 N s
132 4.976209 6 N s 192 -4.608811 9 C s
43 4.316515 2 N py 39 4.044986 2 N py
68 -3.448682 3 O s 195 -3.269640 9 C pz
155 3.041917 7 N s 252 2.462199 11 N py
Vector 130 Occ=0.000000D+00 E= 7.504818D-01
MO Center= 1.5D-01, -1.2D-01, -3.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.699879 7 N s 132 -11.182552 6 N s
161 -5.786025 7 N py 101 5.498341 5 C s
250 -4.580431 11 N s 162 4.300247 7 N pz
155 -4.014693 7 N s 135 3.594868 6 N pz
107 -3.304507 5 C py 252 -3.105739 11 N py
Vector 131 Occ=0.000000D+00 E= 7.605875D-01
MO Center= 9.5D-02, 3.2D-01, -3.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.533385 6 N s 159 -6.511402 7 N s
68 3.469221 3 O s 14 -2.768038 1 O s
135 -2.138876 6 N pz 192 1.917543 9 C s
64 1.879792 3 O s 39 -1.741627 2 N py
250 -1.738336 11 N s 12 -1.716427 1 O py
Vector 132 Occ=0.000000D+00 E= 7.691488D-01
MO Center= -2.8D-01, 5.2D-02, 5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.334261 7 N s 132 -10.622831 6 N s
135 4.383549 6 N pz 101 3.570530 5 C s
68 -3.187067 3 O s 162 3.192109 7 N pz
134 -2.960535 6 N py 64 -2.714654 3 O s
37 2.205792 2 N s 160 -2.005333 7 N px
Vector 133 Occ=0.000000D+00 E= 7.983843D-01
MO Center= -2.0D-01, -3.5D-01, 6.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.336131 7 N s 132 -4.921065 6 N s
135 4.746297 6 N pz 41 -4.503814 2 N s
39 3.765216 2 N py 134 -3.651119 6 N py
192 3.125582 9 C s 103 -3.031225 5 C py
223 -2.944566 10 O s 162 2.697829 7 N pz
Vector 134 Occ=0.000000D+00 E= 8.023323D-01
MO Center= 1.0D+00, 3.5D-01, -2.0D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.307315 6 N s 159 -2.536462 7 N s
14 -2.353034 1 O s 192 1.620871 9 C s
43 -1.610048 2 N py 198 -1.406752 9 C py
105 -1.368264 5 C s 196 1.365705 9 C s
220 -1.346606 10 O px 161 1.204928 7 N py
Vector 135 Occ=0.000000D+00 E= 8.195754D-01
MO Center= 1.1D+00, 2.4D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.532100 7 N s 132 10.161860 6 N s
192 9.723058 9 C s 41 5.999831 2 N s
223 -5.174349 10 O s 135 -4.350147 6 N pz
219 -4.349765 10 O s 105 4.204660 5 C s
68 -3.307895 3 O s 162 -3.222277 7 N pz
Vector 136 Occ=0.000000D+00 E= 8.321678D-01
MO Center= 5.0D-01, 2.7D-01, -1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.124105 6 N s 159 -12.890220 7 N s
105 -7.398551 5 C s 196 7.273259 9 C s
101 4.484610 5 C s 192 -4.401962 9 C s
14 -4.359542 1 O s 43 -4.340296 2 N py
199 3.739992 9 C pz 135 -3.507433 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.442679D-01
MO Center= 2.3D-01, -1.1D-01, -1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.526555 6 N s 159 -4.458611 7 N s
196 3.523256 9 C s 101 3.290875 5 C s
41 -2.958222 2 N s 37 -2.831115 2 N s
105 -2.576189 5 C s 250 -2.532815 11 N s
107 -2.223465 5 C py 108 2.137714 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.576711D-01
MO Center= 1.0D-01, 2.6D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.898252 2 N s 159 3.661488 7 N s
101 -3.290530 5 C s 250 3.285855 11 N s
132 -3.261050 6 N s 105 -2.702965 5 C s
196 2.201732 9 C s 246 2.070052 11 N s
68 -1.845020 3 O s 155 1.522316 7 N s
Vector 139 Occ=0.000000D+00 E= 8.633051D-01
MO Center= 4.0D-01, 1.1D-02, -4.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.360990 7 N s 132 -14.977766 6 N s
101 -8.372404 5 C s 135 5.829552 6 N pz
246 4.879201 11 N s 162 4.199081 7 N pz
44 -4.010215 2 N pz 14 3.503250 1 O s
68 3.506294 3 O s 37 3.281392 2 N s
Vector 140 Occ=0.000000D+00 E= 8.903680D-01
MO Center= -8.0D-02, -8.8D-02, 3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.374097 3 O s 37 -5.742617 2 N s
105 5.693492 5 C s 246 -4.499642 11 N s
41 -4.371058 2 N s 155 -4.292143 7 N s
196 -4.101960 9 C s 192 3.669877 9 C s
101 3.465057 5 C s 195 3.434402 9 C pz
Vector 141 Occ=0.000000D+00 E= 9.132553D-01
MO Center= -4.2D-02, 7.3D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.505457 6 N s 159 -10.307879 7 N s
128 -7.424691 6 N s 196 6.803494 9 C s
103 6.406588 5 C py 155 6.157591 7 N s
41 -6.036028 2 N s 105 -6.045908 5 C s
68 4.928585 3 O s 108 4.813808 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.456789D-01
MO Center= -5.5D-03, -5.5D-01, 3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.798417 5 C pz 101 -4.997513 5 C s
246 4.625470 11 N s 249 4.451257 11 N pz
43 -4.353248 2 N py 102 -3.796668 5 C px
250 3.689014 11 N s 14 -3.629299 1 O s
37 -3.541126 2 N s 247 -2.910070 11 N px
Vector 143 Occ=0.000000D+00 E= 9.816388D-01
MO Center= -1.0D-01, -2.5D-01, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -5.596118 9 C s 101 5.211883 5 C s
41 -4.590693 2 N s 37 -4.168980 2 N s
128 2.718179 6 N s 158 -2.554709 7 N pz
105 2.463062 5 C s 156 2.272210 7 N px
84 2.118765 4 H s 103 -2.084869 5 C py
Vector 144 Occ=0.000000D+00 E= 9.961647D-01
MO Center= 4.0D-01, -4.5D-01, -5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.831787 9 C s 101 8.357380 5 C s
249 -6.862072 11 N pz 159 5.541214 7 N s
194 5.248788 9 C py 132 -5.178435 6 N s
41 -4.214777 2 N s 195 -3.293541 9 C pz
246 3.103282 11 N s 247 3.098888 11 N px
Vector 145 Occ=0.000000D+00 E= 1.020628D+00
MO Center= 1.2D-01, 4.0D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -4.437916 7 N py 128 4.209017 6 N s
175 3.084252 8 H s 252 -3.018699 11 N py
194 -2.992924 9 C py 155 -2.931291 7 N s
246 -2.839979 11 N s 158 -2.824487 7 N pz
43 2.620457 2 N py 84 2.628356 4 H s
Vector 146 Occ=0.000000D+00 E= 1.027684D+00
MO Center= -1.2D-01, -5.0D-01, 9.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.740174 2 N s 104 -4.798481 5 C pz
37 4.211127 2 N s 192 3.222179 9 C s
158 3.137280 7 N pz 246 -3.035030 11 N s
276 -2.928509 13 H s 128 -2.665091 6 N s
250 -2.498552 11 N s 10 2.103310 1 O s
Vector 147 Occ=0.000000D+00 E= 1.044392D+00
MO Center= 6.2D-02, 1.1D-01, -8.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.797851 6 N s 192 2.322399 9 C s
155 -2.278529 7 N s 249 2.138442 11 N pz
196 -2.096299 9 C s 104 1.990926 5 C pz
159 1.899331 7 N s 84 -1.775846 4 H s
103 -1.732292 5 C py 132 -1.700084 6 N s
Vector 148 Occ=0.000000D+00 E= 1.054736D+00
MO Center= 6.4D-02, 4.7D-01, -3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.012443 7 N s 128 7.592139 6 N s
132 -7.316713 6 N s 158 -5.982706 7 N pz
192 -4.987191 9 C s 246 -4.971253 11 N s
194 -3.878429 9 C py 250 -3.770660 11 N s
266 3.750552 12 H s 156 3.511077 7 N px
Vector 149 Occ=0.000000D+00 E= 1.073644D+00
MO Center= -3.6D-01, -4.7D-01, 1.1D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.307110 5 C s 159 8.258093 7 N s
37 -6.686183 2 N s 132 -6.265796 6 N s
84 -4.778348 4 H s 68 4.441551 3 O s
192 -4.280706 9 C s 105 4.181877 5 C s
196 -4.072561 9 C s 103 -3.454420 5 C py
Vector 150 Occ=0.000000D+00 E= 1.082804D+00
MO Center= 1.7D-01, 4.1D-01, -4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.548089 7 N s 101 6.823329 5 C s
105 6.311822 5 C s 246 -5.331705 11 N s
250 -5.328746 11 N s 196 -4.993568 9 C s
132 -4.499022 6 N s 108 -4.301411 5 C pz
37 -3.696196 2 N s 155 3.691659 7 N s
Vector 151 Occ=0.000000D+00 E= 1.152380D+00
MO Center= -3.4D-02, -8.1D-02, -7.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.463974 6 N s 159 -4.704196 7 N s
14 4.428411 1 O s 155 3.031145 7 N s
135 -2.417909 6 N pz 248 -2.239053 11 N py
162 -2.145590 7 N pz 266 -2.119784 12 H s
175 -2.071238 8 H s 276 -2.047393 13 H s
Vector 152 Occ=0.000000D+00 E= 1.168859D+00
MO Center= 2.1D-01, 6.1D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.234080 6 N s 14 4.071271 1 O s
175 -3.327943 8 H s 68 -3.271955 3 O s
43 3.109769 2 N py 159 -3.041175 7 N s
219 -2.685262 10 O s 155 2.449035 7 N s
161 2.247664 7 N py 157 2.053085 7 N py
Vector 153 Occ=0.000000D+00 E= 1.185808D+00
MO Center= 4.3D-02, 1.4D-01, 2.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.991327 3 O s 101 -4.518510 5 C s
194 -4.103947 9 C py 103 3.571474 5 C py
249 3.586491 11 N pz 248 -3.429106 11 N py
39 -2.858301 2 N py 250 -2.796282 11 N s
40 -2.674373 2 N pz 38 2.389143 2 N px
Vector 154 Occ=0.000000D+00 E= 1.239823D+00
MO Center= -2.2D-02, -5.0D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.917175 2 N s 68 -7.855041 3 O s
14 -7.724176 1 O s 108 -5.614685 5 C pz
196 -5.419261 9 C s 132 -4.967481 6 N s
159 4.887252 7 N s 248 -3.582685 11 N py
44 3.491462 2 N pz 246 -3.437807 11 N s
Vector 155 Occ=0.000000D+00 E= 1.242032D+00
MO Center= 2.8D-01, 9.9D-02, -3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.476752 2 N s 159 6.432814 7 N s
132 -5.517699 6 N s 14 -4.135805 1 O s
68 -3.987509 3 O s 108 -2.778944 5 C pz
196 -2.718564 9 C s 252 -2.547708 11 N py
266 -2.552301 12 H s 135 2.281767 6 N pz
Vector 156 Occ=0.000000D+00 E= 1.280549D+00
MO Center= 1.1D-01, 1.0D-01, -2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.409277 9 C s 14 -4.599646 1 O s
157 3.823620 7 N py 248 -3.608189 11 N py
43 -3.115268 2 N py 155 -3.050397 7 N s
175 -2.745406 8 H s 161 2.726252 7 N py
219 -2.530173 10 O s 246 -2.464215 11 N s
Vector 157 Occ=0.000000D+00 E= 1.295870D+00
MO Center= -2.9D-01, -9.4D-02, 6.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.526503 3 O s 14 -8.305894 1 O s
43 -5.921147 2 N py 42 3.666350 2 N px
44 -3.654516 2 N pz 64 -3.656698 3 O s
155 -3.214530 7 N s 157 2.747308 7 N py
195 2.581533 9 C pz 10 2.304360 1 O s
Vector 158 Occ=0.000000D+00 E= 1.316844D+00
MO Center= 1.5D-01, -1.8D-01, -9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.891569 2 N s 104 -6.124960 5 C pz
192 4.341731 9 C s 105 -4.123778 5 C s
37 3.662866 2 N s 219 -2.943799 10 O s
40 -2.919479 2 N pz 102 2.915831 5 C px
196 2.880603 9 C s 103 2.709724 5 C py
Vector 159 Occ=0.000000D+00 E= 1.319498D+00
MO Center= -3.4D-01, -3.4D-01, 8.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.560612 2 N s 132 -6.427841 6 N s
159 6.255461 7 N s 68 -5.048866 3 O s
64 4.919770 3 O s 135 3.768666 6 N pz
157 3.535924 7 N py 103 3.196068 5 C py
108 -3.187794 5 C pz 40 -3.082753 2 N pz
Vector 160 Occ=0.000000D+00 E= 1.335903D+00
MO Center= -1.4D-01, -7.2D-02, 3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.602932 7 N s 132 -5.571557 6 N s
196 -5.404971 9 C s 14 5.168804 1 O s
105 4.702007 5 C s 192 4.376681 9 C s
103 3.762389 5 C py 68 -3.576713 3 O s
108 -3.460688 5 C pz 135 2.966325 6 N pz
Vector 161 Occ=0.000000D+00 E= 1.344122D+00
MO Center= 4.8D-02, 2.7D-01, -9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.795020 3 O s 14 -2.343451 1 O s
132 2.154805 6 N s 43 -2.136475 2 N py
104 1.563124 5 C pz 41 -1.517117 2 N s
159 -1.423170 7 N s 40 1.342190 2 N pz
37 -1.181784 2 N s 44 -1.146961 2 N pz
Vector 162 Occ=0.000000D+00 E= 1.345641D+00
MO Center= -4.1D-01, -6.4D-01, 1.1D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.945377 6 N s 159 -7.092132 7 N s
192 5.285920 9 C s 14 -5.196103 1 O s
37 5.056004 2 N s 196 4.166910 9 C s
246 -4.187121 11 N s 105 -3.820642 5 C s
68 3.683263 3 O s 64 -3.590385 3 O s
Vector 163 Occ=0.000000D+00 E= 1.376044D+00
MO Center= -2.3D-01, -4.4D-01, 7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.397930 3 O s 101 -5.932707 5 C s
105 -5.387321 5 C s 44 -4.543140 2 N pz
195 -4.304050 9 C pz 37 4.187231 2 N s
219 -4.057800 10 O s 43 -4.005023 2 N py
196 3.931657 9 C s 246 3.841027 11 N s
Vector 164 Occ=0.000000D+00 E= 1.402828D+00
MO Center= 8.7D-02, 1.6D-01, -4.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.265061 9 C s 128 -7.078332 6 N s
219 -6.523762 10 O s 41 4.625278 2 N s
195 -4.241552 9 C pz 158 4.046448 7 N pz
101 3.806262 5 C s 68 -3.452513 3 O s
157 -3.351354 7 N py 223 -3.229040 10 O s
Vector 165 Occ=0.000000D+00 E= 1.407677D+00
MO Center= 4.3D-01, 4.1D-02, -6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.040381 5 C s 246 -5.585398 11 N s
159 5.001092 7 N s 250 -4.906558 11 N s
105 4.855506 5 C s 132 -4.534359 6 N s
37 -4.276195 2 N s 248 -3.939424 11 N py
249 -3.903197 11 N pz 247 3.587441 11 N px
Vector 166 Occ=0.000000D+00 E= 1.442363D+00
MO Center= -2.5D-01, -1.4D-01, 5.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.256602 5 C s 37 12.913229 2 N s
104 -7.783689 5 C pz 132 5.474389 6 N s
159 -5.212475 7 N s 39 5.102731 2 N py
102 4.466448 5 C px 14 4.378295 1 O s
40 -4.216224 2 N pz 128 4.171469 6 N s
Vector 167 Occ=0.000000D+00 E= 1.510036D+00
MO Center= 5.1D-01, 4.1D-01, -9.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.534494 2 N s 68 -2.880610 3 O s
128 -2.845702 6 N s 196 -2.653529 9 C s
195 2.470255 9 C pz 105 2.452350 5 C s
155 2.178332 7 N s 101 2.166604 5 C s
132 -2.130179 6 N s 248 -2.046967 11 N py
Vector 168 Occ=0.000000D+00 E= 1.525402D+00
MO Center= 1.6D-01, 2.5D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.026573 6 N s 155 -6.599532 7 N s
41 -6.355460 2 N s 37 -6.316313 2 N s
246 -5.010414 11 N s 265 4.706365 12 H s
159 4.595492 7 N s 103 -4.353980 5 C py
101 4.330759 5 C s 248 3.889834 11 N py
Vector 169 Occ=0.000000D+00 E= 1.598053D+00
MO Center= -1.4D-01, 6.0D-01, 5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.766950 5 C s 128 -9.015659 6 N s
246 -6.412032 11 N s 192 5.046040 9 C s
41 -3.986510 2 N s 103 3.661892 5 C py
130 2.874429 6 N py 219 -2.818450 10 O s
104 -2.787365 5 C pz 252 -2.405048 11 N py
Vector 170 Occ=0.000000D+00 E= 1.619691D+00
MO Center= 3.8D-01, 2.5D-01, -6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.988903 6 N s 246 -10.355082 11 N s
159 -9.864440 7 N s 192 9.421032 9 C s
101 6.702365 5 C s 103 -5.654833 5 C py
37 -4.623743 2 N s 195 4.365094 9 C pz
155 -4.183598 7 N s 130 -2.958627 6 N py
Vector 171 Occ=0.000000D+00 E= 1.641692D+00
MO Center= -1.3D-01, 3.0D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.714013 7 N s 155 14.140716 7 N s
132 11.902818 6 N s 128 -9.649395 6 N s
195 -5.111858 9 C pz 131 5.062482 6 N pz
192 -4.894681 9 C s 135 -4.708333 6 N pz
158 4.678488 7 N pz 162 -3.762479 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.655626D+00
MO Center= -1.4D-02, -1.6D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.584219 7 N s 128 -8.005295 6 N s
159 -8.013058 7 N s 246 -6.781005 11 N s
132 6.121996 6 N s 101 4.937036 5 C s
131 3.406086 6 N pz 162 -2.833169 7 N pz
265 2.801879 12 H s 104 -2.648842 5 C pz
Vector 173 Occ=0.000000D+00 E= 1.659810D+00
MO Center= 7.0D-02, -3.3D-01, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.181859 11 N s 192 -6.995145 9 C s
128 -5.870689 6 N s 155 4.593741 7 N s
195 -4.500572 9 C pz 250 4.522837 11 N s
105 -3.465879 5 C s 103 2.881564 5 C py
157 -2.780944 7 N py 108 2.460532 5 C pz
Vector 174 Occ=0.000000D+00 E= 1.738271D+00
MO Center= 1.4D-01, 8.7D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.372130 11 N s 192 -4.761967 9 C s
174 4.390554 8 H s 195 -4.199387 9 C pz
161 -3.719527 7 N py 157 -3.519320 7 N py
155 -3.475721 7 N s 196 -3.438948 9 C s
101 -3.352431 5 C s 175 2.903605 8 H s
Vector 175 Occ=0.000000D+00 E= 1.776350D+00
MO Center= 6.1D-01, 1.4D-01, -1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.744084 2 N s 10 1.561525 1 O s
159 -1.406020 7 N s 132 1.316219 6 N s
11 -1.109285 1 O px 275 -1.087339 13 H s
207 1.079595 9 C d 0 220 1.019269 10 O px
43 -0.978536 2 N py 37 -0.859014 2 N s
Vector 176 Occ=0.000000D+00 E= 1.795652D+00
MO Center= -1.7D-03, -6.0D-01, 4.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.792831 2 N s 10 3.518128 1 O s
275 -2.950630 13 H s 11 -2.232695 1 O px
101 -1.929267 5 C s 108 -1.745925 5 C pz
104 -1.334578 5 C pz 107 1.318078 5 C py
282 -1.156338 13 H py 83 1.146185 4 H s
Vector 177 Occ=0.000000D+00 E= 1.851912D+00
MO Center= 2.7D-02, 2.1D-01, -9.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.921524 2 N s 103 4.932430 5 C py
174 -3.955644 8 H s 104 -3.632680 5 C pz
155 3.544309 7 N s 37 3.510335 2 N s
40 -3.115613 2 N pz 108 -2.556945 5 C pz
132 -2.473609 6 N s 107 2.435390 5 C py
Vector 178 Occ=0.000000D+00 E= 1.859182D+00
MO Center= 6.9D-02, -1.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.741694 5 C s 128 -4.690256 6 N s
250 -4.620980 11 N s 265 -3.618569 12 H s
105 3.544262 5 C s 10 -2.657756 1 O s
248 -2.560105 11 N py 83 -2.502715 4 H s
155 2.511517 7 N s 41 -2.383396 2 N s
Vector 179 Occ=0.000000D+00 E= 1.921699D+00
MO Center= -8.6D-02, -8.6D-01, 5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.914712 13 H s 10 -4.255719 1 O s
265 3.648640 12 H s 246 -3.022267 11 N s
250 2.892046 11 N s 41 -2.606603 2 N s
11 2.318838 1 O px 37 2.212820 2 N s
108 2.142948 5 C pz 101 -2.012500 5 C s
Vector 180 Occ=0.000000D+00 E= 1.961513D+00
MO Center= -5.6D-01, -8.6D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.315750 3 O s 83 -5.846729 4 H s
39 -4.713141 2 N py 104 3.887944 5 C pz
66 -3.360486 3 O py 132 -3.259005 6 N s
250 3.088904 11 N s 12 -3.064903 1 O py
102 -2.686773 5 C px 159 2.329322 7 N s
Vector 181 Occ=0.000000D+00 E= 2.005350D+00
MO Center= -3.7D-01, -1.0D+00, 1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.800919 1 O s 37 -5.069912 2 N s
39 4.600243 2 N py 132 -4.525694 6 N s
159 4.147157 7 N s 83 -3.882523 4 H s
64 2.980018 3 O s 41 2.606290 2 N s
196 -2.599522 9 C s 12 2.517562 1 O py
Vector 182 Occ=0.000000D+00 E= 2.051305D+00
MO Center= -6.6D-01, -5.6D-01, 1.7D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.527912 3 O s 37 -5.207955 2 N s
132 -4.987998 6 N s 159 4.880344 7 N s
128 -3.330761 6 N s 41 3.093301 2 N s
40 -2.914926 2 N pz 67 -2.627602 3 O pz
101 2.637465 5 C s 103 2.537344 5 C py
Vector 183 Occ=0.000000D+00 E= 2.129791D+00
MO Center= -1.2D-01, -6.2D-01, 5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.719655 2 N s 41 -3.832609 2 N s
64 -3.845524 3 O s 132 -3.119288 6 N s
10 -3.064792 1 O s 159 2.975897 7 N s
101 -2.889857 5 C s 196 2.345298 9 C s
66 2.121684 3 O py 83 2.093921 4 H s
Vector 184 Occ=0.000000D+00 E= 2.178350D+00
MO Center= 4.0D-01, 1.9D-01, -6.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.670130 2 N s 37 -4.111820 2 N s
64 2.722420 3 O s 159 -2.121012 7 N s
206 -1.891320 9 C d -1 68 -1.784924 3 O s
196 -1.714003 9 C s 14 -1.704910 1 O s
66 -1.594356 3 O py 108 -1.580032 5 C pz
Vector 185 Occ=0.000000D+00 E= 2.218278D+00
MO Center= -2.3D-01, -2.9D-01, 6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.117025 9 C s 155 3.550991 7 N s
41 -3.473323 2 N s 219 -3.140631 10 O s
132 3.102840 6 N s 68 3.072038 3 O s
37 2.947719 2 N s 105 -2.753675 5 C s
195 -2.659089 9 C pz 108 2.424917 5 C pz
Vector 186 Occ=0.000000D+00 E= 2.282064D+00
MO Center= 1.3D+00, 6.6D-01, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.744365 10 O s 192 9.555557 9 C s
195 -4.975814 9 C pz 222 -4.778521 10 O pz
223 -4.627094 10 O s 159 -4.202674 7 N s
132 3.502098 6 N s 104 -3.232319 5 C pz
128 -3.023340 6 N s 193 2.535195 9 C px
Vector 187 Occ=0.000000D+00 E= 2.375148D+00
MO Center= 1.4D-01, 6.8D-02, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.693587 7 N s 41 1.301116 2 N s
132 -1.303943 6 N s 98 -1.273966 5 C px
42 -0.979193 2 N px 106 0.965690 5 C px
196 -0.948477 9 C s 68 -0.936286 3 O s
128 0.895155 6 N s 94 0.878470 5 C px
Vector 188 Occ=0.000000D+00 E= 2.410980D+00
MO Center= -1.7D-01, -1.1D+00, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.750621 2 N s 14 -3.060203 1 O s
159 2.557718 7 N s 250 -2.519247 11 N s
43 -2.445035 2 N py 192 1.995903 9 C s
275 1.996197 13 H s 276 -1.694755 13 H s
39 1.637517 2 N py 155 -1.511090 7 N s
Vector 189 Occ=0.000000D+00 E= 2.412091D+00
MO Center= -6.0D-01, -8.3D-01, 1.5D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.377060 2 N s 68 -4.254923 3 O s
108 -3.084912 5 C pz 43 2.598022 2 N py
196 -2.439377 9 C s 44 1.850456 2 N pz
14 1.755968 1 O s 106 1.644839 5 C px
42 -1.600370 2 N px 64 1.582161 3 O s
Vector 190 Occ=0.000000D+00 E= 2.459519D+00
MO Center= -1.9D-01, -3.8D-01, 5.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.015456 2 N s 68 -3.691541 3 O s
108 -3.097341 5 C pz 44 2.539611 2 N pz
250 -2.187885 11 N s 196 -2.021961 9 C s
14 -1.857207 1 O s 159 1.848001 7 N s
246 -1.766932 11 N s 128 1.703998 6 N s
Vector 191 Occ=0.000000D+00 E= 2.596599D+00
MO Center= 4.1D-01, 6.4D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.442287 12 H s 248 4.085223 11 N py
101 -3.934345 5 C s 174 -3.827425 8 H s
159 -3.692855 7 N s 105 -3.545818 5 C s
157 3.520667 7 N py 132 3.376071 6 N s
250 2.875470 11 N s 37 1.965699 2 N s
Vector 192 Occ=0.000000D+00 E= 2.772112D+00
MO Center= 2.5D-01, 9.3D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.957630 7 N s 132 -7.920122 6 N s
250 6.391480 11 N s 192 -6.034798 9 C s
246 5.134417 11 N s 174 4.496834 8 H s
157 -4.128728 7 N py 41 -3.628570 2 N s
248 3.338254 11 N py 101 -3.289571 5 C s
Vector 193 Occ=0.000000D+00 E= 2.835628D+00
MO Center= 4.3D-01, 3.2D-01, -8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.502601 3 O s 105 -1.219629 5 C s
250 1.145906 11 N s 41 -1.126790 2 N s
108 1.104957 5 C pz 196 1.086143 9 C s
43 -0.958319 2 N py 42 0.826254 2 N px
44 -0.811333 2 N pz 106 -0.721325 5 C px
Vector 194 Occ=0.000000D+00 E= 2.851813D+00
MO Center= 2.8D-01, 2.0D-01, -5.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.900202 7 N s 155 -1.588671 7 N s
128 1.514151 6 N s 192 -1.308861 9 C s
246 0.955476 11 N s 132 -0.906099 6 N s
219 0.875545 10 O s 104 0.854751 5 C pz
105 0.813583 5 C s 196 -0.803873 9 C s
Vector 195 Occ=0.000000D+00 E= 2.879082D+00
MO Center= 5.2D-01, 4.5D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.828047 11 N s 246 -3.191274 11 N s
192 2.694586 9 C s 159 -2.609166 7 N s
132 2.326781 6 N s 41 -2.257146 2 N s
155 2.155340 7 N s 219 -2.051071 10 O s
128 -1.983082 6 N s 265 1.903471 12 H s
Vector 196 Occ=0.000000D+00 E= 2.905612D+00
MO Center= 3.5D-01, 1.4D-01, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.402103 7 N s 132 -1.220302 6 N s
68 -0.871863 3 O s 192 0.704812 9 C s
37 0.699524 2 N s 275 0.694071 13 H s
155 0.678655 7 N s 43 0.650605 2 N py
246 -0.646572 11 N s 115 0.585728 5 C d -1
Vector 197 Occ=0.000000D+00 E= 2.939657D+00
MO Center= 3.2D-01, -6.2D-03, -4.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.256090 5 C s 128 -2.918656 6 N s
37 -2.266798 2 N s 155 2.211967 7 N s
246 -1.978265 11 N s 41 1.940974 2 N s
250 1.943995 11 N s 105 -1.564471 5 C s
223 -1.465274 10 O s 39 -1.392469 2 N py
Vector 198 Occ=0.000000D+00 E= 3.005331D+00
MO Center= 2.7D-01, 6.1D-01, -6.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.651322 7 N s 128 4.292336 6 N s
103 -3.078311 5 C py 132 2.410545 6 N s
37 -2.296037 2 N s 130 -2.089184 6 N py
249 -1.936940 11 N pz 190 1.855938 9 C py
99 -1.842791 5 C py 40 1.549907 2 N pz
Vector 199 Occ=0.000000D+00 E= 3.008081D+00
MO Center= 5.2D-01, 3.7D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 0.709991 9 C d 0 207 -0.628399 9 C d 0
159 0.622315 7 N s 40 0.570062 2 N pz
104 0.554453 5 C pz 203 -0.502677 9 C d 1
116 -0.465181 5 C d 0 41 -0.458676 2 N s
64 -0.459055 3 O s 114 0.451405 5 C d -2
Vector 200 Occ=0.000000D+00 E= 3.087888D+00
MO Center= 5.8D-01, 4.5D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.314993 7 N s 250 -2.268317 11 N s
194 -2.030709 9 C py 157 -1.851846 7 N py
206 -1.751749 9 C d -1 161 -1.507890 7 N py
41 1.396331 2 N s 198 -1.295537 9 C py
174 1.183733 8 H s 252 -1.107383 11 N py
Vector 201 Occ=0.000000D+00 E= 3.118292D+00
MO Center= 3.2D-01, -3.9D-03, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.484441 6 N s 159 -4.035672 7 N s
128 2.974415 6 N s 192 -2.382055 9 C s
265 2.345804 12 H s 101 -2.290603 5 C s
37 -2.276131 2 N s 250 2.264048 11 N s
248 2.174848 11 N py 135 -2.001855 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.139550D+00
MO Center= 3.0D-01, 1.7D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.236302 5 C s 192 -4.036908 9 C s
249 -3.575448 11 N pz 41 -3.525322 2 N s
246 -2.303412 11 N s 104 -2.227403 5 C pz
196 1.953363 9 C s 247 1.786554 11 N px
159 -1.569280 7 N s 195 -1.568185 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.184301D+00
MO Center= -4.2D-02, 1.6D+00, -7.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.092256 5 C s 152 0.919113 7 N px
41 -0.747932 2 N s 148 -0.742953 7 N px
246 -0.742373 11 N s 249 -0.702081 11 N pz
37 0.661726 2 N s 68 0.634826 3 O s
104 -0.610443 5 C pz 250 -0.527117 11 N s
Vector 204 Occ=0.000000D+00 E= 3.222095D+00
MO Center= -1.3D-02, 2.0D-01, -9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.023254 11 N s 159 -3.196232 7 N s
37 -2.732047 2 N s 132 2.682785 6 N s
104 2.437707 5 C pz 248 2.404557 11 N py
250 2.177323 11 N s 101 -1.986408 5 C s
105 -1.774500 5 C s 115 -1.677207 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.261873D+00
MO Center= 1.1D-01, 1.2D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.188162 6 N s 248 4.245611 11 N py
250 4.019293 11 N s 101 -3.929370 5 C s
159 -3.778451 7 N s 105 -3.199971 5 C s
195 -3.097650 9 C pz 37 2.923318 2 N s
41 -2.857860 2 N s 155 2.775190 7 N s
Vector 206 Occ=0.000000D+00 E= 3.305653D+00
MO Center= 3.1D-01, -1.3D-01, -4.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.107275 11 N s 37 -3.217192 2 N s
219 -3.020795 10 O s 191 -2.098425 9 C pz
41 2.005722 2 N s 195 -1.941261 9 C pz
39 -1.602488 2 N py 100 1.521408 5 C pz
104 1.467113 5 C pz 64 1.343770 3 O s
Vector 207 Occ=0.000000D+00 E= 3.336721D+00
MO Center= 6.4D-01, -4.2D-01, -7.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.553020 11 N s 219 -2.018995 10 O s
195 -1.763783 9 C pz 248 1.477197 11 N py
37 -1.426662 2 N s 250 1.306636 11 N s
191 -1.285616 9 C pz 155 1.168783 7 N s
104 1.015749 5 C pz 132 0.996997 6 N s
Vector 208 Occ=0.000000D+00 E= 3.353056D+00
MO Center= -9.9D-01, -1.1D+00, 2.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.637389 7 N s 132 -3.284187 6 N s
135 1.546190 6 N pz 134 -0.929449 6 N py
40 -0.900163 2 N pz 68 0.877386 3 O s
86 0.835503 4 H px 103 0.830398 5 C py
162 0.821930 7 N pz 64 0.775194 3 O s
Vector 209 Occ=0.000000D+00 E= 3.392014D+00
MO Center= -4.8D-01, -9.9D-01, 7.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.557942 5 C s 105 1.281911 5 C s
39 -1.234833 2 N py 37 -1.141775 2 N s
196 -1.036806 9 C s 34 0.873808 2 N px
44 0.841702 2 N pz 104 0.826025 5 C pz
159 -0.828874 7 N s 68 -0.745934 3 O s
Vector 210 Occ=0.000000D+00 E= 3.408130D+00
MO Center= -7.1D-01, -1.0D+00, 1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.977567 7 N s 132 -2.605764 6 N s
41 -1.338410 2 N s 43 1.173632 2 N py
42 -1.086535 2 N px 246 -0.987501 11 N s
135 0.973337 6 N pz 280 0.826264 13 H pz
105 0.783479 5 C s 68 -0.711559 3 O s
Vector 211 Occ=0.000000D+00 E= 3.438029D+00
MO Center= -3.2D-01, 7.6D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.060437 7 N s 132 -0.880132 6 N s
125 -0.843083 6 N px 39 0.750067 2 N py
246 -0.674347 11 N s 34 -0.631445 2 N px
121 0.621971 6 N px 133 -0.609973 6 N px
42 -0.529389 2 N px 127 -0.521465 6 N pz
Vector 212 Occ=0.000000D+00 E= 3.497543D+00
MO Center= 2.5D-01, 8.2D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.235963 6 N s 175 -1.969388 8 H s
192 1.959361 9 C s 161 1.776890 7 N py
159 -1.760933 7 N s 266 1.424794 12 H s
157 1.375301 7 N py 252 1.314723 11 N py
219 -1.216275 10 O s 207 1.077834 9 C d 0
Vector 213 Occ=0.000000D+00 E= 3.540792D+00
MO Center= -5.9D-01, -1.6D+00, 8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.611166 2 N py 105 1.233666 5 C s
68 -1.205863 3 O s 132 -1.044816 6 N s
196 -0.944377 9 C s 44 0.932742 2 N pz
159 0.864738 7 N s 278 0.792988 13 H px
108 -0.739233 5 C pz 14 0.681028 1 O s
Vector 214 Occ=0.000000D+00 E= 3.559741D+00
MO Center= -1.0D-01, -8.5D-02, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.479920 7 N s 132 -1.887256 6 N s
249 1.670791 11 N pz 104 1.441766 5 C pz
219 1.411158 10 O s 115 -1.293866 5 C d -1
155 -1.260286 7 N s 247 -1.250224 11 N px
41 1.158572 2 N s 37 -1.138412 2 N s
Vector 215 Occ=0.000000D+00 E= 3.572945D+00
MO Center= 2.6D-02, 1.0D+00, -5.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.631242 7 N s 132 1.514715 6 N s
249 -1.015322 11 N pz 104 -0.943291 5 C pz
37 0.890341 2 N s 192 0.841945 9 C s
68 0.815457 3 O s 152 -0.806343 7 N px
196 0.786889 9 C s 102 0.765503 5 C px
Vector 216 Occ=0.000000D+00 E= 3.627089D+00
MO Center= 6.6D-01, -4.1D-01, -7.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.205721 6 N s 159 -1.152962 7 N s
247 1.096749 11 N px 243 -0.807031 11 N px
249 0.696025 11 N pz 268 0.675219 12 H px
105 -0.663010 5 C s 239 0.615758 11 N px
250 0.616412 11 N s 248 0.572316 11 N py
Vector 217 Occ=0.000000D+00 E= 3.637213D+00
MO Center= -3.4D-01, 2.2D-02, 6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.261101 2 N s 132 3.157881 6 N s
192 2.840326 9 C s 246 -2.680100 11 N s
41 2.537374 2 N s 105 -2.247717 5 C s
159 -2.196084 7 N s 104 -1.863306 5 C pz
196 1.796006 9 C s 252 -1.578148 11 N py
Vector 218 Occ=0.000000D+00 E= 3.682168D+00
MO Center= -1.5D-01, -4.7D-01, 5.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.718317 5 C s 155 -2.619287 7 N s
266 -1.990114 12 H s 192 1.931280 9 C s
128 1.471703 6 N s 250 1.473661 11 N s
37 -1.412927 2 N s 84 1.218407 4 H s
246 -1.105273 11 N s 252 -0.933171 11 N py
Vector 219 Occ=0.000000D+00 E= 3.731724D+00
MO Center= -1.1D-01, 3.2D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.172260 2 N s 159 -4.069826 7 N s
101 -3.784602 5 C s 105 -3.144727 5 C s
196 3.127060 9 C s 104 -2.845056 5 C pz
132 2.670917 6 N s 246 -2.033515 11 N s
41 1.823587 2 N s 249 -1.785382 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.745761D+00
MO Center= -4.6D-01, -9.3D-01, 7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.292948 11 N s 192 -2.403318 9 C s
155 2.294435 7 N s 101 -2.279709 5 C s
276 -2.048682 13 H s 128 -1.538583 6 N s
157 -1.491765 7 N py 195 -1.298425 9 C pz
64 1.107317 3 O s 14 1.020070 1 O s
Vector 221 Occ=0.000000D+00 E= 3.773705D+00
MO Center= -9.9D-01, -1.1D+00, 2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.527549 7 N s 101 4.157049 5 C s
132 -3.189680 6 N s 68 3.036426 3 O s
84 -2.970965 4 H s 105 2.621931 5 C s
37 -2.185720 2 N s 135 2.013076 6 N pz
39 -1.948972 2 N py 196 -1.787508 9 C s
Vector 222 Occ=0.000000D+00 E= 3.829863D+00
MO Center= 7.5D-01, -2.9D-01, -9.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.875425 9 C s 159 -4.002673 7 N s
132 3.726613 6 N s 196 2.523190 9 C s
248 -2.328728 11 N py 105 -1.908188 5 C s
128 -1.851676 6 N s 246 -1.659327 11 N s
157 1.650939 7 N py 249 1.653270 11 N pz
Vector 223 Occ=0.000000D+00 E= 3.852675D+00
MO Center= 2.1D-01, 8.5D-01, -7.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.776949 5 C s 159 4.588593 7 N s
132 -4.057796 6 N s 192 3.341876 9 C s
105 2.855240 5 C s 246 -2.686873 11 N s
250 -2.355296 11 N s 249 -2.152135 11 N pz
158 2.120731 7 N pz 247 1.748091 11 N px
Vector 224 Occ=0.000000D+00 E= 3.919101D+00
MO Center= -4.2D-01, -4.0D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.596307 6 N s 159 -3.042532 7 N s
101 2.531208 5 C s 246 -2.485221 11 N s
250 -2.375829 11 N s 155 -2.217451 7 N s
128 2.201984 6 N s 192 2.110395 9 C s
10 -1.649798 1 O s 103 -1.619330 5 C py
Vector 225 Occ=0.000000D+00 E= 4.099865D+00
MO Center= -2.4D-01, 1.7D-01, 4.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.346344 6 N s 155 -2.273928 7 N s
101 -1.901747 5 C s 158 -1.404593 7 N pz
159 1.330123 7 N s 246 -1.238353 11 N s
132 -1.222970 6 N s 41 1.166907 2 N s
131 -1.141157 6 N pz 103 -1.134566 5 C py
Vector 226 Occ=0.000000D+00 E= 4.287170D+00
MO Center= -3.1D-01, 1.6D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.542221 6 N s 159 5.160068 7 N s
132 -4.080236 6 N s 155 -3.954790 7 N s
41 2.221866 2 N s 158 -1.945149 7 N pz
192 1.862466 9 C s 68 -1.843184 3 O s
37 -1.591452 2 N s 131 -1.546887 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.315775D+00
MO Center= -7.4D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.025282 9 C s 219 -0.879462 10 O s
105 0.860021 5 C s 132 -0.859194 6 N s
196 -0.751632 9 C s 155 -0.693446 7 N s
174 0.613292 8 H s 166 0.568597 7 N d 1
246 -0.562544 11 N s 138 0.548077 6 N d 0
Vector 228 Occ=0.000000D+00 E= 4.321723D+00
MO Center= 2.1D-01, 1.1D+00, -9.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.796371 6 N s 159 -3.670636 7 N s
192 -2.391031 9 C s 155 2.242123 7 N s
105 -2.147323 5 C s 196 2.055490 9 C s
219 1.765891 10 O s 174 -1.433028 8 H s
128 -1.306254 6 N s 135 -1.264773 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.358835D+00
MO Center= -1.4D-01, 4.4D-01, 1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.328813 5 C s 37 -3.867166 2 N s
155 2.164636 7 N s 128 -1.687627 6 N s
103 -1.599255 5 C py 246 -1.485276 11 N s
158 1.389483 7 N pz 40 1.295397 2 N pz
131 1.176233 6 N pz 159 -1.066083 7 N s
Vector 230 Occ=0.000000D+00 E= 4.413352D+00
MO Center= -2.8D-01, 8.3D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.129423 5 C s 37 -0.822397 2 N s
103 -0.677767 5 C py 40 0.615063 2 N pz
246 -0.590061 11 N s 41 -0.567140 2 N s
38 -0.536644 2 N px 64 -0.512720 3 O s
102 0.496526 5 C px 136 -0.469776 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.450017D+00
MO Center= 1.6D-01, -1.3D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.601963 11 N d 0 39 -0.505386 2 N py
64 0.500963 3 O s 159 -0.475474 7 N s
192 -0.448805 9 C s 257 -0.432896 11 N d 1
261 -0.421092 11 N d 0 40 -0.385573 2 N pz
246 0.382697 11 N s 38 0.360861 2 N px
Vector 232 Occ=0.000000D+00 E= 4.478319D+00
MO Center= -2.8D-01, -1.1D-01, 5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.121123 6 N s 45 0.728548 2 N d -2
132 -0.730473 6 N s 50 -0.695518 2 N d -2
159 0.649227 7 N s 105 0.607660 5 C s
103 -0.578801 5 C py 155 -0.577603 7 N s
196 -0.545446 9 C s 276 0.525168 13 H s
Vector 233 Occ=0.000000D+00 E= 4.516344D+00
MO Center= -2.7D-01, 4.3D-01, 3.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.315697 6 N s 101 -0.693355 5 C s
155 -0.616967 7 N s 103 -0.547846 5 C py
64 -0.539716 3 O s 129 0.510666 6 N px
65 -0.499643 3 O px 170 -0.479719 7 N d 0
138 0.445396 6 N d 0 61 0.438169 3 O px
Vector 234 Occ=0.000000D+00 E= 4.549094D+00
MO Center= -3.4D-03, 6.4D-01, -2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.126762 5 C s 128 -5.499708 6 N s
37 -2.102308 2 N s 155 2.108683 7 N s
246 -2.017149 11 N s 105 1.858637 5 C s
103 1.469054 5 C py 252 -1.460140 11 N py
130 1.245286 6 N py 131 1.206383 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.560085D+00
MO Center= -5.7D-01, 2.7D-01, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.061816 3 O px 128 -0.995022 6 N s
57 -0.848777 3 O px 132 -0.752771 6 N s
65 -0.663222 3 O px 103 0.634923 5 C py
159 0.569646 7 N s 63 0.492499 3 O pz
42 -0.479677 2 N px 67 -0.480920 3 O pz
Vector 236 Occ=0.000000D+00 E= 4.578274D+00
MO Center= -1.5D-01, 6.1D-01, 4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.493819 5 C s 246 -1.406821 11 N s
105 1.341090 5 C s 37 -1.257559 2 N s
128 -1.146953 6 N s 250 -0.836297 11 N s
129 -0.613028 6 N px 192 0.594838 9 C s
38 -0.557312 2 N px 41 -0.559622 2 N s
Vector 237 Occ=0.000000D+00 E= 4.594520D+00
MO Center= -2.1D-01, -1.2D+00, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.525645 5 C s 37 -2.054676 2 N s
246 -1.947865 11 N s 105 1.891915 5 C s
14 -1.815722 1 O s 43 -1.508467 2 N py
44 1.399362 2 N pz 196 -1.326660 9 C s
41 1.312771 2 N s 159 -1.310874 7 N s
Vector 238 Occ=0.000000D+00 E= 4.623991D+00
MO Center= 5.2D-01, 5.9D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.747916 6 N s 159 -3.450258 7 N s
155 3.041356 7 N s 246 -2.581519 11 N s
128 -1.764924 6 N s 131 1.757746 6 N pz
135 -1.748080 6 N pz 134 1.658846 6 N py
158 1.591664 7 N pz 130 -1.549322 6 N py
Vector 239 Occ=0.000000D+00 E= 4.646101D+00
MO Center= 7.5D-01, 2.9D-01, -1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.910656 10 O px 212 -0.731141 10 O px
132 0.720153 6 N s 220 -0.680862 10 O px
159 -0.627054 7 N s 218 0.524327 10 O pz
259 0.433271 11 N d -2 214 -0.422639 10 O pz
43 0.420330 2 N py 116 0.414243 5 C d 0
Vector 240 Occ=0.000000D+00 E= 4.675711D+00
MO Center= 8.1D-02, -1.1D-02, 1.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.883706 6 N s 114 -0.574578 5 C d -2
196 0.570447 9 C s 39 0.538504 2 N py
105 -0.522361 5 C s 38 -0.515247 2 N px
141 -0.517806 6 N d -2 61 -0.477240 3 O px
128 0.478936 6 N s 261 -0.477049 11 N d 0
Vector 241 Occ=0.000000D+00 E= 4.691228D+00
MO Center= -2.6D-01, 1.0D+00, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.579771 6 N s 159 -4.498407 7 N s
37 -2.165025 2 N s 155 -2.074247 7 N s
192 1.880128 9 C s 104 1.426804 5 C pz
130 -1.421907 6 N py 195 1.415215 9 C pz
128 1.366282 6 N s 103 -1.290719 5 C py
Vector 242 Occ=0.000000D+00 E= 4.730389D+00
MO Center= 6.7D-01, 1.8D-01, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.809883 10 O px 132 0.783528 6 N s
212 -0.635773 10 O px 14 -0.574790 1 O s
43 -0.558586 2 N py 263 0.551821 11 N d 2
37 -0.502135 2 N s 258 -0.486855 11 N d 2
259 -0.476059 11 N d -2 155 -0.469267 7 N s
Vector 243 Occ=0.000000D+00 E= 4.794287D+00
MO Center= -1.7D-01, 1.8D-01, 3.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.817407 5 C pz 155 -1.815005 7 N s
159 1.720012 7 N s 192 1.587218 9 C s
37 -1.296702 2 N s 128 1.195782 6 N s
132 -1.190268 6 N s 135 1.116351 6 N pz
68 1.096755 3 O s 195 1.035580 9 C pz
Vector 244 Occ=0.000000D+00 E= 4.817778D+00
MO Center= 2.7D-02, 7.7D-01, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.134532 7 N s 105 -2.100441 5 C s
128 -1.796872 6 N s 132 1.572969 6 N s
131 1.338228 6 N pz 196 1.289724 9 C s
108 1.131949 5 C pz 130 -1.121044 6 N py
192 -1.108088 9 C s 195 -0.959373 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.834012D+00
MO Center= 4.7D-01, -4.4D-01, -4.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.995975 5 C s 41 -2.597734 2 N s
37 -2.093493 2 N s 128 -1.788089 6 N s
104 1.530289 5 C pz 105 1.336732 5 C s
132 1.335213 6 N s 40 1.244734 2 N pz
260 1.139137 11 N d -1 250 -1.087253 11 N s
Vector 246 Occ=0.000000D+00 E= 4.881308D+00
MO Center= 3.6D-01, -4.7D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.833757 7 N s 132 -1.702742 6 N s
101 1.634008 5 C s 246 -1.454503 11 N s
135 1.255196 6 N pz 64 1.144352 3 O s
104 -1.114629 5 C pz 155 -0.967227 7 N s
249 -0.929208 11 N pz 196 0.922805 9 C s
Vector 247 Occ=0.000000D+00 E= 4.907318D+00
MO Center= -1.3D-01, -1.8D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.250533 2 N s 103 1.270128 5 C py
132 -1.129815 6 N s 68 -1.043238 3 O s
64 0.994561 3 O s 99 0.880555 5 C py
104 -0.873185 5 C pz 40 -0.828571 2 N pz
266 -0.756710 12 H s 101 -0.752608 5 C s
Vector 248 Occ=0.000000D+00 E= 4.988400D+00
MO Center= -5.3D-02, 8.4D-01, -2.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.982617 7 N s 132 5.833505 6 N s
135 -2.344686 6 N pz 131 2.136564 6 N pz
158 2.116621 7 N pz 246 1.990491 11 N s
194 1.634315 9 C py 128 -1.620607 6 N s
101 -1.604915 5 C s 162 -1.577696 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.058512D+00
MO Center= 1.0D-01, 2.7D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.965594 7 N s 104 -2.084984 5 C pz
265 -2.089341 12 H s 37 1.786006 2 N s
128 -1.789783 6 N s 41 1.673782 2 N s
250 -1.601769 11 N s 105 1.567266 5 C s
159 -1.445291 7 N s 196 -1.355082 9 C s
Vector 250 Occ=0.000000D+00 E= 5.096329D+00
MO Center= -2.0D-01, -1.0D+00, 8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.991881 6 N s 10 -1.348938 1 O s
51 1.349429 2 N d -1 246 1.330108 11 N s
265 -1.320645 12 H s 43 1.306997 2 N py
118 1.276211 5 C d 2 14 1.216389 1 O s
39 -1.021702 2 N py 9 0.935625 1 O pz
Vector 251 Occ=0.000000D+00 E= 5.137387D+00
MO Center= 5.0D-01, 5.2D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.372334 7 N s 194 -1.908576 9 C py
132 -1.650247 6 N s 157 -1.636802 7 N py
250 -1.611019 11 N s 174 1.496714 8 H s
206 -1.435302 9 C d -1 101 1.341825 5 C s
245 1.206998 11 N pz 249 1.082611 11 N pz
Vector 252 Occ=0.000000D+00 E= 5.213432D+00
MO Center= -4.0D-01, -8.5D-01, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.878982 7 N s 132 -3.994116 6 N s
135 2.216099 6 N pz 10 1.927294 1 O s
64 1.488828 3 O s 14 -1.469289 1 O s
134 -1.352702 6 N py 162 1.170092 7 N pz
275 -1.094850 13 H s 100 -1.074624 5 C pz
Vector 253 Occ=0.000000D+00 E= 5.333234D+00
MO Center= -8.7D-02, -1.3D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.304569 2 N s 155 1.958128 7 N s
101 -1.778879 5 C s 104 -1.762022 5 C pz
192 -1.689281 9 C s 10 1.678254 1 O s
41 1.603630 2 N s 14 -1.573166 1 O s
64 -1.534472 3 O s 68 1.435260 3 O s
Vector 254 Occ=0.000000D+00 E= 5.415437D+00
MO Center= 5.6D-02, 5.2D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.783194 7 N s 265 2.613893 12 H s
174 -2.537545 8 H s 250 2.370529 11 N s
128 -2.248098 6 N s 248 1.547376 11 N py
132 -1.474730 6 N s 249 1.454380 11 N pz
247 -1.389105 11 N px 172 -1.374484 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.561603D+00
MO Center= 3.0D-01, -4.5D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.119482 7 N s 246 5.037152 11 N s
132 -4.357469 6 N s 68 -2.236261 3 O s
192 -1.740295 9 C s 161 -1.616171 7 N py
14 1.503971 1 O s 155 -1.480302 7 N s
196 -1.448146 9 C s 116 -1.375240 5 C d 0
Vector 256 Occ=0.000000D+00 E= 5.587999D+00
MO Center= -2.2D-01, 5.8D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.226280 6 N s 246 -1.823255 11 N s
103 -1.406731 5 C py 64 -1.097839 3 O s
154 -1.100798 7 N pz 159 -1.099325 7 N s
14 -1.084057 1 O s 192 1.002954 9 C s
127 -0.956591 6 N pz 10 0.926521 1 O s
Vector 257 Occ=0.000000D+00 E= 5.735882D+00
MO Center= 2.5D-01, -4.6D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.659830 6 N s 159 -3.649869 7 N s
219 -3.321499 10 O s 192 2.588037 9 C s
41 -2.166276 2 N s 196 1.973713 9 C s
191 -1.488869 9 C pz 105 -1.475262 5 C s
8 -1.353029 1 O py 195 -1.340083 9 C pz
Vector 258 Occ=0.000000D+00 E= 5.819130D+00
MO Center= 6.0D-01, -2.3D-02, -9.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.958725 10 O s 192 -3.411673 9 C s
159 3.151489 7 N s 132 -2.970042 6 N s
196 -2.595163 9 C s 191 2.455677 9 C pz
105 2.425406 5 C s 195 1.932135 9 C pz
218 1.716186 10 O pz 14 1.463064 1 O s
Vector 259 Occ=0.000000D+00 E= 5.896417D+00
MO Center= -6.7D-01, -2.3D-01, 1.5D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.113405 2 N s 104 -2.113849 5 C pz
128 -1.928843 6 N s 219 -1.867530 10 O s
37 1.797979 2 N s 40 -1.591883 2 N pz
63 -1.587970 3 O pz 36 -1.501989 2 N pz
115 1.321944 5 C d -1 192 1.317053 9 C s
Vector 260 Occ=0.000000D+00 E= 6.395256D+00
MO Center= -4.9D-01, -1.1D+00, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.610333 3 O d -2 21 0.595852 1 O d 1
128 -0.585436 6 N s 41 -0.544866 2 N s
196 0.479310 9 C s 108 0.442044 5 C pz
20 -0.405979 1 O d 0 68 0.381866 3 O s
73 -0.354102 3 O d -1 26 -0.339453 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.411225D+00
MO Center= 1.3D+00, 6.9D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.808916 10 O d -2 231 -0.548970 10 O d 2
228 0.505428 10 O d -1 232 -0.432477 10 O d -2
236 0.294193 10 O d 2 233 -0.270494 10 O d -1
205 0.211655 9 C d -2 230 0.180556 10 O d 1
21 0.136302 1 O d 1 209 -0.134179 9 C d 2
Vector 262 Occ=0.000000D+00 E= 6.434396D+00
MO Center= -8.3D-01, -6.4D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.673849 3 O d -2 159 0.583302 7 N s
75 0.479219 3 O d 1 74 -0.466190 3 O d 0
21 0.462821 1 O d 1 196 0.426776 9 C s
10 0.411536 1 O s 68 0.402188 3 O s
77 -0.392491 3 O d -2 41 -0.387733 2 N s
Vector 263 Occ=0.000000D+00 E= 6.469995D+00
MO Center= 1.4D+00, 7.5D-01, -2.7D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.695560 9 C s 105 1.557782 5 C s
195 1.549285 9 C pz 219 1.401804 10 O s
155 -1.268416 7 N s 246 -1.035543 11 N s
159 0.965895 7 N s 108 -0.848010 5 C pz
231 -0.837234 10 O d 2 223 0.827096 10 O s
Vector 264 Occ=0.000000D+00 E= 6.493109D+00
MO Center= -7.4D-01, -8.2D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 -0.618532 3 O d 0 41 0.613481 2 N s
132 -0.593657 6 N s 103 0.541155 5 C py
75 0.515111 3 O d 1 21 -0.495815 1 O d 1
159 0.468097 7 N s 38 0.436529 2 N px
79 0.410910 3 O d 0 20 0.388390 1 O d 0
Vector 265 Occ=0.000000D+00 E= 6.550989D+00
MO Center= -3.7D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.090287 11 N s 37 1.053229 2 N s
41 1.023821 2 N s 19 -0.919022 1 O d -1
192 0.824029 9 C s 250 -0.792305 11 N s
104 -0.784270 5 C pz 40 -0.686895 2 N pz
101 -0.660494 5 C s 24 0.628873 1 O d -1
Vector 266 Occ=0.000000D+00 E= 6.593083D+00
MO Center= -1.7D-01, -1.9D+00, 1.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.241723 1 O s 14 1.156410 1 O s
11 -0.884234 1 O px 275 -0.806388 13 H s
37 -0.633331 2 N s 250 -0.632829 11 N s
246 -0.629290 11 N s 39 0.592015 2 N py
18 0.584242 1 O d -2 20 0.548374 1 O d 0
Vector 267 Occ=0.000000D+00 E= 6.677305D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.857050 10 O d 0 234 -0.661765 10 O d 0
230 -0.586558 10 O d 1 220 -0.505679 10 O px
207 -0.462168 9 C d 0 235 0.451058 10 O d 1
231 -0.422422 10 O d 2 208 0.330854 9 C d 1
236 0.324065 10 O d 2 222 -0.302281 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.722256D+00
MO Center= -4.5D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.667042 7 N s 64 -1.367761 3 O s
40 1.310231 2 N pz 14 1.284718 1 O s
68 -1.237590 3 O s 101 1.229283 5 C s
103 -1.205677 5 C py 132 -1.162281 6 N s
10 1.123249 1 O s 66 0.949076 3 O py
Vector 269 Occ=0.000000D+00 E= 6.770329D+00
MO Center= -6.6D-01, -9.9D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.894092 2 N s 64 -2.497128 3 O s
10 -2.168495 1 O s 68 -1.544644 3 O s
66 1.394656 3 O py 83 1.321200 4 H s
196 1.224359 9 C s 40 0.883976 2 N pz
275 0.863401 13 H s 105 -0.848211 5 C s
Vector 270 Occ=0.000000D+00 E= 6.813195D+00
MO Center= -7.9D-01, -7.3D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.384021 1 O s 39 2.123989 2 N py
68 -1.881308 3 O s 10 1.727689 1 O s
64 -1.569831 3 O s 43 1.375074 2 N py
132 1.143596 6 N s 159 -1.113124 7 N s
104 -0.954324 5 C pz 275 -0.862217 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853378D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.561657 9 C s 219 -2.568784 10 O s
132 2.202062 6 N s 159 -1.985903 7 N s
223 -1.698278 10 O s 222 -1.541539 10 O pz
196 1.276128 9 C s 250 -1.059202 11 N s
246 -1.013508 11 N s 230 0.869895 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.897440D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.325157 9 C d -1 221 1.060331 10 O py
228 -0.986331 10 O d -1 233 0.962032 10 O d -1
246 0.804301 11 N s 248 0.788423 11 N py
205 -0.606729 9 C d -2 192 -0.576017 9 C s
155 -0.531092 7 N s 157 0.523500 7 N py
Vector 273 Occ=0.000000D+00 E= 7.003619D+00
MO Center= -1.0D+00, -3.1D-01, 2.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.337928 3 O s 83 2.100119 4 H s
67 -1.827596 3 O pz 39 -1.294862 2 N py
14 -1.253204 1 O s 78 1.074890 3 O d -1
43 -1.060472 2 N py 73 -1.005023 3 O d -1
64 -0.964342 3 O s 44 -0.918719 2 N pz
Vector 274 Occ=0.000000D+00 E= 7.025768D+00
MO Center= -1.7D-01, -1.9D+00, 1.5D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.439003 2 N s 275 -1.761294 13 H s
12 -1.732906 1 O py 14 -1.729594 1 O s
159 0.914323 7 N s 23 0.908590 1 O d -2
18 -0.883708 1 O d -2 192 0.860632 9 C s
246 -0.790774 11 N s 10 0.729967 1 O s
Vector 275 Occ=0.000000D+00 E= 2.352869D+01
MO Center= 1.1D-01, 4.5D-02, -9.9D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.038567 5 C s 92 -1.842169 5 C s
101 -1.635939 5 C s 246 1.263855 11 N s
192 -1.194915 9 C s 37 1.031797 2 N s
184 0.973034 9 C s 97 -0.879778 5 C s
183 -0.879404 9 C s 219 0.858709 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372967D+01
MO Center= 6.7D-01, 4.8D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.059392 9 C s 183 -1.846194 9 C s
219 1.753005 10 O s 192 -1.266211 9 C s
196 1.098789 9 C s 188 -1.072236 9 C s
105 -1.052481 5 C s 93 -0.983926 5 C s
195 0.939415 9 C pz 92 0.881670 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498698D+01
MO Center= -2.1D-01, 6.4D-01, 9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.503686 5 C s 147 -1.374190 7 N s
29 -1.310684 2 N s 146 1.292999 7 N s
28 1.230493 2 N s 120 -1.149308 6 N s
119 1.081964 6 N s 128 -0.858061 6 N s
250 -0.853736 11 N s 192 0.782923 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517048D+01
MO Center= -2.3D-01, 2.4D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.704198 2 N s 28 1.591021 2 N s
147 1.431542 7 N s 146 -1.339567 7 N s
192 -0.613607 9 C s 250 0.596821 11 N s
41 -0.588640 2 N s 104 0.564541 5 C pz
33 0.499353 2 N s 37 -0.474113 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520215D+01
MO Center= 1.3D-02, 5.3D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.414422 6 N s 119 1.323226 6 N s
238 -1.319361 11 N s 237 1.236121 11 N s
147 0.961158 7 N s 159 -0.909089 7 N s
146 -0.898730 7 N s 128 -0.877835 6 N s
29 0.785511 2 N s 28 -0.732646 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528967D+01
MO Center= 2.4D-01, 2.8D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.754409 11 N s 237 1.639337 11 N s
120 1.334271 6 N s 119 -1.244940 6 N s
246 -1.096366 11 N s 128 0.906813 6 N s
195 0.665527 9 C pz 147 -0.632348 7 N s
103 -0.624887 5 C py 250 -0.592770 11 N s
Vector 281 Occ=0.000000D+00 E= 4.953130D+01
MO Center= -2.8D-01, -1.7D+00, 1.6D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.136054 2 N s 2 -2.105411 1 O s
1 2.014071 1 O s 14 1.053471 1 O s
56 -1.043214 3 O s 55 0.998012 3 O s
10 -0.770797 1 O s 68 0.771484 3 O s
108 0.533211 5 C pz 196 0.519487 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956358D+01
MO Center= -8.4D-01, -5.6D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.089557 3 O s 55 1.997416 3 O s
68 1.266788 3 O s 2 1.037275 1 O s
1 -0.991485 1 O s 64 -0.962704 3 O s
41 -0.751627 2 N s 14 -0.630386 1 O s
132 0.590937 6 N s 44 -0.561908 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967157D+01
MO Center= 1.3D+00, 7.5D-01, -2.6D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334629 10 O s 210 2.230171 10 O s
195 -0.776382 9 C pz 219 -0.707291 10 O s
128 -0.514239 6 N s 105 -0.463538 5 C s
223 -0.465371 10 O s 215 0.423660 10 O s
155 0.400688 7 N s 193 0.394047 9 C px
center of mass
--------------
x = 0.13016113 y = 0.04769282 z = -0.03449540
moments of inertia (a.u.)
------------------
1780.588954192998 -89.225750081674 502.153653630856
-89.225750081674 1409.623274260600 477.517579865807
502.153653630856 477.517579865807 883.399430217387
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.796897 -4.150740 -4.150740 7.504583
1 0 1 0 -0.692791 -0.845595 -0.845595 0.998398
1 0 0 1 0.747879 0.612362 0.612362 -0.476845
2 2 0 0 -28.952054 -82.391288 -82.391288 135.830521
2 1 1 0 3.958870 -21.970846 -21.970846 47.900561
2 1 0 1 -7.712823 126.999887 126.999887 -261.712597
2 0 2 0 -10.664504 -177.136092 -177.136092 343.607679
2 0 1 1 -11.635592 120.278888 120.278888 -252.193367
2 0 0 2 -17.199673 -308.020296 -308.020296 598.840919
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.158612 -3.937195 2.588846 -0.000519 0.000306 0.002410
2 N -0.881193 -1.512885 2.423194 0.001604 0.000248 -0.002993
3 O -2.016385 -0.403859 4.380006 0.001013 -0.000062 0.001513
4 H -2.515825 -1.707415 5.608597 -0.001281 -0.000078 0.000622
5 C -0.103998 -0.153566 0.500579 0.000061 0.002028 -0.000592
6 N -0.814325 2.418583 0.339646 -0.001862 -0.001259 0.003240
7 N 0.083745 3.179442 -1.686945 0.000436 0.000849 -0.001563
8 H -0.204487 5.020828 -2.267038 -0.000350 -0.000366 0.000126
9 C 1.574072 1.153516 -3.172346 0.000946 -0.002110 -0.001597
10 O 2.587376 1.450636 -5.096985 -0.000826 0.000029 0.001699
11 N 1.266236 -0.880680 -1.510081 0.001147 -0.000482 -0.000681
12 H 2.100166 -2.587494 -1.811140 -0.000265 0.000230 -0.000100
13 H -1.575986 -5.035095 2.087712 -0.000103 0.000666 -0.002084
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.56 |
----------------------------------------
| WALL | 0.03 | 28.60 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -522.55341785 -2.8D-04 0.00187 0.00070 0.01452 0.03441 1808.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34153 -0.00109
2 Stretch 1 13 0.98510 0.00025
3 Stretch 2 3 1.33324 0.00172
4 Stretch 2 5 1.31213 -0.00123
5 Stretch 3 4 0.98406 0.00081
6 Stretch 5 6 1.41464 -0.00126
7 Stretch 5 11 1.34384 0.00105
8 Stretch 6 7 1.24018 0.00158
9 Stretch 7 8 1.03295 -0.00033
10 Stretch 7 9 1.54569 0.00093
11 Stretch 9 10 1.16170 -0.00187
12 Stretch 9 11 1.39966 -0.00126
13 Stretch 11 12 1.01780 -0.00030
14 Bend 1 2 3 119.90852 -0.00038
15 Bend 1 2 5 119.05002 0.00001
16 Bend 2 1 13 109.23135 -0.00092
17 Bend 2 3 4 109.00060 0.00079
18 Bend 2 5 6 119.39738 -0.00064
19 Bend 2 5 11 128.76123 -0.00063
20 Bend 3 2 5 120.14153 0.00045
21 Bend 5 6 7 105.22483 -0.00112
22 Bend 5 11 9 109.88809 0.00011
23 Bend 5 11 12 127.73196 -0.00003
24 Bend 6 5 11 111.78957 0.00125
25 Bend 6 7 8 120.44113 -0.00003
26 Bend 6 7 9 114.21038 -0.00017
27 Bend 7 9 10 125.97807 -0.00011
28 Bend 7 9 11 98.88474 -0.00008
29 Bend 8 7 9 125.34504 0.00020
30 Bend 9 11 12 122.25311 -0.00007
31 Bend 10 9 11 135.13692 0.00019
32 Torsion 1 2 3 4 -12.77598 -0.00016
33 Torsion 1 2 5 6 -178.69136 -0.00068
34 Torsion 1 2 5 11 4.15770 -0.00029
35 Torsion 2 5 6 7 -177.23888 0.00043
36 Torsion 2 5 11 9 177.26085 -0.00045
37 Torsion 2 5 11 12 -6.80413 -0.00026
38 Torsion 3 2 1 13 87.29645 0.00066
39 Torsion 3 2 5 6 -9.55676 -0.00025
40 Torsion 3 2 5 11 173.29230 0.00013
41 Torsion 4 3 2 5 178.18298 -0.00063
42 Torsion 5 2 1 13 -103.54314 0.00117
43 Torsion 5 6 7 8 178.85219 -0.00012
44 Torsion 5 6 7 9 -0.50835 -0.00005
45 Torsion 5 11 9 7 -0.19990 0.00001
46 Torsion 5 11 9 10 179.60940 0.00006
47 Torsion 6 5 11 9 -0.06609 -0.00005
48 Torsion 6 5 11 12 175.86893 0.00014
49 Torsion 6 7 9 10 -179.36744 -0.00001
50 Torsion 6 7 9 11 0.46632 0.00003
51 Torsion 7 6 5 11 0.36889 0.00006
52 Torsion 7 9 11 12 -176.39880 -0.00017
53 Torsion 8 7 9 10 1.30846 0.00006
54 Torsion 8 7 9 11 -178.85778 0.00011
55 Torsion 10 9 11 12 3.41049 -0.00012
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1810.6
Time prior to 1st pass: 1810.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5531415689 -9.91D+02 4.74D-04 2.92D-03 1823.8
d= 0,ls=0.0,diis 2 -522.5536154270 -4.74D-04 3.78D-05 4.88D-05 1836.8
d= 0,ls=0.0,diis 3 -522.5536146719 7.55D-07 2.11D-05 8.16D-05 1850.0
d= 0,ls=0.0,diis 4 -522.5536219675 -7.30D-06 8.69D-06 1.04D-05 1863.1
d= 0,ls=0.0,diis 5 -522.5536227533 -7.86D-07 4.49D-06 3.61D-06 1876.2
Total DFT energy = -522.553622753343
One electron energy = -1614.950687269786
Coulomb energy = 688.631812741872
Exchange-Corr. energy = -65.097115670933
Nuclear repulsion energy = 468.862367445504
Numeric. integr. density = 66.000007806501
Total iterative time = 65.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962146D+01
MO Center= -7.5D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551332 1 O s 2 0.469656 1 O s
41 -0.030282 2 N s 14 0.027127 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961948D+01
MO Center= -1.1D+00, -2.1D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469644 3 O s
68 0.030695 3 O s 41 -0.030056 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954027D+01
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495309D+01
MO Center= -4.7D-01, -8.0D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557512 2 N s 29 0.465559 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487744D+01
MO Center= 4.9D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557312 7 N s 147 0.465638 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485582D+01
MO Center= -4.3D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557325 6 N s 120 0.465696 6 N s
128 -0.031606 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480232D+01
MO Center= 6.6D-01, -4.7D-01, -8.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557360 11 N s 238 0.465516 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075272D+01
MO Center= -6.6D-02, -8.6D-02, 2.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563006 5 C s 93 0.462921 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073618D+01
MO Center= 8.3D-01, 6.2D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462867 9 C s
Vector 10 Occ=2.000000D+00 E=-1.630860D+00
MO Center= -5.1D-01, -9.5D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362899 2 N s 6 0.274907 1 O s
60 0.268139 3 O s 41 0.251227 2 N s
10 0.212458 1 O s 64 0.211638 3 O s
68 -0.178043 3 O s 37 0.170306 2 N s
29 -0.129838 2 N s 14 -0.119040 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568533D+00
MO Center= -6.7D-03, 1.0D+00, -4.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328850 7 N s 124 0.310500 6 N s
128 0.176240 6 N s 155 0.174835 7 N s
188 0.134305 9 C s 97 0.130064 5 C s
242 0.126973 11 N s 246 0.121203 11 N s
147 -0.119105 7 N s 120 -0.112777 6 N s
Vector 12 Occ=2.000000D+00 E=-1.493963D+00
MO Center= -5.2D-01, -1.0D+00, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.372794 3 O s 6 0.364550 1 O s
64 -0.307227 3 O s 10 0.305471 1 O s
68 0.189920 3 O s 14 -0.147010 1 O s
56 0.128293 3 O s 2 -0.125790 1 O s
35 -0.115303 2 N py 43 -0.105770 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487379D+00
MO Center= 9.8D-01, 6.6D-01, -2.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.452267 10 O s 219 0.313453 10 O s
188 0.258686 9 C s 211 -0.157194 10 O s
124 -0.116911 6 N s 218 0.103798 10 O pz
60 0.101964 3 O s 184 -0.098143 9 C s
210 -0.098352 10 O s 191 -0.091005 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402938D+00
MO Center= 3.2D-01, -3.9D-02, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380299 11 N s 246 0.254510 11 N s
97 0.237751 5 C s 151 -0.199451 7 N s
238 -0.139355 11 N s 6 -0.118600 1 O s
124 -0.109439 6 N s 10 -0.101176 1 O s
215 -0.098944 10 O s 93 -0.088892 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321134D+00
MO Center= -1.9D-01, -3.9D-01, 6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.251481 2 N s 97 0.214992 5 C s
242 -0.211308 11 N s 37 0.209856 2 N s
60 -0.198587 3 O s 246 -0.182447 11 N s
64 -0.170493 3 O s 6 -0.168421 1 O s
10 -0.143624 1 O s 41 -0.144326 2 N s
Vector 16 Occ=2.000000D+00 E=-1.214147D+00
MO Center= -9.6D-02, 8.4D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309212 7 N s 155 0.267930 7 N s
124 -0.265599 6 N s 128 -0.256715 6 N s
33 0.191215 2 N s 37 0.137881 2 N s
41 -0.130538 2 N s 99 -0.129085 5 C py
196 0.128401 9 C s 6 -0.120797 1 O s
Vector 17 Occ=2.000000D+00 E=-1.109890D+00
MO Center= 2.9D-01, 4.6D-01, -6.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.360821 7 N s 132 -0.288119 6 N s
188 -0.222643 9 C s 196 -0.192056 9 C s
244 -0.152396 11 N py 242 0.151292 11 N s
154 0.137359 7 N pz 105 0.130941 5 C s
192 -0.131548 9 C s 126 0.129556 6 N py
Vector 18 Occ=2.000000D+00 E=-1.087099D+00
MO Center= -1.6D-01, -3.1D-01, 5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235643 5 C s 33 -0.176225 2 N s
36 -0.147497 2 N pz 60 0.139790 3 O s
37 -0.135466 2 N s 8 -0.133219 1 O py
245 0.133881 11 N pz 64 0.132010 3 O s
63 0.124242 3 O pz 155 0.115486 7 N s
Vector 19 Occ=2.000000D+00 E=-1.063832D+00
MO Center= -2.2D-01, -1.0D+00, 8.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219156 1 O py 35 -0.191031 2 N py
4 0.146636 1 O py 63 0.135032 3 O pz
159 -0.134547 7 N s 12 0.127370 1 O py
31 -0.125438 2 N py 275 -0.113398 13 H s
34 0.103629 2 N px 245 0.098359 11 N pz
Vector 20 Occ=2.000000D+00 E=-1.012073D+00
MO Center= -1.8D-01, -3.0D-01, 6.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.200679 2 N pz 63 -0.190210 3 O pz
245 0.183427 11 N pz 100 -0.168312 5 C pz
188 -0.157847 9 C s 132 0.147659 6 N s
159 -0.135345 7 N s 32 0.133901 2 N pz
59 -0.127270 3 O pz 241 0.122988 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.850456D-01
MO Center= -1.3D-01, 4.8D-01, 7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.178988 6 N pz 153 0.165910 7 N py
99 0.157450 5 C py 154 -0.138792 7 N pz
128 0.132956 6 N s 174 0.128737 8 H s
126 -0.127503 6 N py 123 0.123006 6 N pz
149 0.115741 7 N py 95 0.108773 5 C py
Vector 22 Occ=2.000000D+00 E=-9.640941D-01
MO Center= -2.7D-01, -2.2D-01, 6.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.186301 7 N s 34 0.184199 2 N px
10 0.151832 1 O s 35 0.145301 2 N py
98 0.132414 5 C px 37 -0.127435 2 N s
30 0.121429 2 N px 7 0.120813 1 O px
38 0.118590 2 N px 132 -0.117967 6 N s
Vector 23 Occ=2.000000D+00 E=-9.429638D-01
MO Center= 5.6D-01, 2.6D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.256919 11 N py 159 0.211337 7 N s
153 0.198425 7 N py 265 -0.186905 12 H s
190 -0.183621 9 C py 240 0.174988 11 N py
132 -0.157031 6 N s 149 0.132286 7 N py
264 -0.131920 12 H s 186 -0.125262 9 C py
Vector 24 Occ=2.000000D+00 E=-9.171243D-01
MO Center= -3.8D-03, 3.0D-01, -1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185972 7 N px 10 -0.155859 1 O s
159 -0.152119 7 N s 125 0.150887 6 N px
7 -0.145184 1 O px 156 0.130808 7 N px
148 0.120296 7 N px 189 0.109371 9 C px
6 -0.107654 1 O s 11 -0.102445 1 O px
Vector 25 Occ=2.000000D+00 E=-8.579529D-01
MO Center= -7.5D-01, -4.3D-01, 1.7D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.295438 7 N s 64 0.279113 3 O s
62 0.273463 3 O py 132 -0.273806 6 N s
66 0.194140 3 O py 58 0.190608 3 O py
60 0.189435 3 O s 83 -0.141215 4 H s
9 -0.118965 1 O pz 63 -0.117130 3 O pz
Vector 26 Occ=2.000000D+00 E=-8.553229D-01
MO Center= 1.3D+00, 7.2D-01, -2.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.429552 10 O s 215 0.291373 10 O s
218 -0.285820 10 O pz 188 -0.219358 9 C s
214 -0.206873 10 O pz 192 -0.179081 9 C s
191 0.167793 9 C pz 216 0.166181 10 O px
222 -0.147610 10 O pz 212 0.119682 10 O px
Vector 27 Occ=2.000000D+00 E=-8.211462D-01
MO Center= 4.4D-01, 1.7D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.180098 9 C px 216 0.178555 10 O px
7 0.144053 1 O px 220 0.138267 10 O px
10 0.130751 1 O s 185 0.120726 9 C px
212 0.119902 10 O px 125 -0.119153 6 N px
243 0.119012 11 N px 218 0.116852 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.172925D-01
MO Center= -1.4D-01, -6.2D-01, 8.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.238573 1 O px 10 0.209311 1 O s
11 0.177146 1 O px 3 0.165247 1 O px
61 -0.135295 3 O px 6 0.134604 1 O s
62 -0.127587 3 O py 152 0.125991 7 N px
125 0.115066 6 N px 65 -0.113048 3 O px
Vector 29 Occ=2.000000D+00 E=-7.896492D-01
MO Center= -6.3D-02, 1.1D+00, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.392437 6 N s 124 0.229898 6 N s
126 0.204953 6 N py 217 0.173462 10 O py
127 0.168120 6 N pz 125 -0.164742 6 N px
155 -0.154392 7 N s 130 0.150671 6 N py
122 0.139352 6 N py 221 0.130773 10 O py
Vector 30 Occ=2.000000D+00 E=-7.755071D-01
MO Center= 2.1D-01, 6.4D-02, -2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.181162 3 O px 243 -0.176186 11 N px
98 -0.167514 5 C px 216 0.159873 10 O px
65 0.157130 3 O px 247 -0.139236 11 N px
57 0.123042 3 O px 220 0.121057 10 O px
102 -0.118654 5 C px 239 -0.114748 11 N px
Vector 31 Occ=2.000000D+00 E=-7.676151D-01
MO Center= -3.1D-01, -1.6D+00, 1.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.382578 1 O pz 13 0.342019 1 O pz
5 0.262936 1 O pz 132 -0.183234 6 N s
159 0.177117 7 N s 62 0.158822 3 O py
41 0.139165 2 N s 61 -0.138675 3 O px
66 0.127462 3 O py 196 -0.127186 9 C s
Vector 32 Occ=2.000000D+00 E=-7.040494D-01
MO Center= 8.9D-01, 8.3D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.352646 10 O py 221 0.285051 10 O py
213 0.242625 10 O py 159 -0.188057 7 N s
128 -0.165964 6 N s 41 0.136920 2 N s
216 -0.123624 10 O px 127 -0.113026 6 N pz
154 0.105418 7 N pz 134 0.099424 6 N py
Vector 33 Occ=2.000000D+00 E=-6.766349D-01
MO Center= -4.5D-02, -2.7D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.225775 3 O px 65 0.209153 3 O px
34 -0.193133 2 N px 243 0.186965 11 N px
247 0.169524 11 N px 38 -0.163682 2 N px
57 0.154902 3 O px 216 -0.144373 10 O px
159 0.127959 7 N s 30 -0.127093 2 N px
Vector 34 Occ=0.000000D+00 E=-5.666970D-01
MO Center= -1.5D-01, 7.1D-01, -2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235547 6 N px 156 -0.232180 7 N px
125 0.228802 6 N px 152 -0.220004 7 N px
34 -0.201619 2 N px 38 -0.188744 2 N px
121 0.150518 6 N px 148 -0.143578 7 N px
30 -0.132229 2 N px 131 0.131024 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.093034D-01
MO Center= -8.9D-02, 2.6D-01, 8.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.406115 5 C px 98 0.298473 5 C px
129 -0.283940 6 N px 104 0.260926 5 C pz
38 -0.257932 2 N px 41 0.220309 2 N s
125 -0.221013 6 N px 34 -0.195883 2 N px
94 0.189213 5 C px 42 -0.174745 2 N px
Vector 36 Occ=0.000000D+00 E=-3.689719D-01
MO Center= 7.7D-01, 4.7D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493425 9 C px 189 0.326162 9 C px
195 0.262807 9 C pz 247 -0.254420 11 N px
220 -0.248339 10 O px 216 -0.211872 10 O px
185 0.208414 9 C px 102 0.200544 5 C px
191 0.183649 9 C pz 243 -0.170391 11 N px
Vector 37 Occ=0.000000D+00 E=-3.581712D-01
MO Center= -5.6D-01, -1.7D+00, 9.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.096315 2 N s 14 -0.819493 1 O s
10 -0.593218 1 O s 37 0.503618 2 N s
276 0.500814 13 H s 6 -0.267386 1 O s
43 -0.259221 2 N py 39 -0.246715 2 N py
11 0.224955 1 O px 275 0.219124 13 H s
Vector 38 Occ=0.000000D+00 E=-3.433122D-01
MO Center= -5.8D-01, -4.5D-01, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.789082 3 O s 132 0.659750 6 N s
84 -0.503065 4 H s 64 0.471355 3 O s
41 -0.455876 2 N s 128 0.395382 6 N s
103 -0.283056 5 C py 43 -0.259294 2 N py
60 0.251736 3 O s 44 -0.241344 2 N pz
Vector 39 Occ=0.000000D+00 E=-3.258667D-01
MO Center= 2.8D-01, 1.6D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.819184 2 N s 196 -0.802906 9 C s
132 0.599325 6 N s 37 0.571164 2 N s
155 0.564451 7 N s 246 0.541498 11 N s
192 -0.500073 9 C s 14 -0.388191 1 O s
266 -0.386958 12 H s 162 -0.361304 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.113914D-01
MO Center= -6.1D-01, -5.2D-01, 8.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.986730 2 N s 37 0.836612 2 N s
132 -0.672106 6 N s 105 -0.630467 5 C s
84 -0.449959 4 H s 175 0.418897 8 H s
155 -0.388499 7 N s 33 0.351580 2 N s
43 0.340807 2 N py 250 -0.338517 11 N s
Vector 41 Occ=0.000000D+00 E=-2.923255D-01
MO Center= -2.3D-01, 9.2D-01, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.307999 7 N s 132 1.219555 6 N s
175 0.697821 8 H s 105 -0.637244 5 C s
84 0.605696 4 H s 68 -0.437924 3 O s
41 -0.428606 2 N s 155 -0.361903 7 N s
176 0.363629 8 H s 44 0.356032 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.810826D-01
MO Center= 9.9D-02, -2.1D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.973030 5 C s 159 0.929682 7 N s
132 -0.914483 6 N s 266 -0.585576 12 H s
192 -0.529462 9 C s 196 0.515212 9 C s
44 -0.435830 2 N pz 14 -0.379710 1 O s
68 0.365325 3 O s 223 -0.317548 10 O s
Vector 43 Occ=0.000000D+00 E=-2.634484D-01
MO Center= -1.3D-01, -1.1D+00, 7.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.817265 6 N s 196 -0.746873 9 C s
84 0.684027 4 H s 276 -0.647118 13 H s
68 -0.508303 3 O s 266 0.456931 12 H s
14 0.444588 1 O s 267 0.441107 12 H s
106 0.419344 5 C px 246 -0.417022 11 N s
Vector 44 Occ=0.000000D+00 E=-2.448220D-01
MO Center= 2.6D-01, 1.8D-01, -6.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.711116 9 C s 105 -1.007244 5 C s
132 -0.917384 6 N s 192 0.860376 9 C s
108 0.679063 5 C pz 250 0.613835 11 N s
253 0.608199 11 N pz 162 0.587928 7 N pz
41 -0.521208 2 N s 159 0.418649 7 N s
Vector 45 Occ=0.000000D+00 E=-2.381689D-01
MO Center= 1.6D-01, 5.4D-01, -3.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.070124 9 C s 108 -0.829255 5 C pz
105 -0.824072 5 C s 68 -0.769913 3 O s
192 0.642807 9 C s 14 0.624441 1 O s
41 0.563378 2 N s 84 0.444427 4 H s
276 -0.421628 13 H s 43 0.385565 2 N py
Vector 46 Occ=0.000000D+00 E=-2.280092D-01
MO Center= 2.0D-01, 3.5D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.507396 6 N s 41 1.018685 2 N s
108 -0.979101 5 C pz 106 0.923458 5 C px
276 0.872274 13 H s 159 -0.838852 7 N s
162 -0.653317 7 N pz 223 -0.533507 10 O s
196 -0.507061 9 C s 199 -0.478580 9 C pz
Vector 47 Occ=0.000000D+00 E=-2.126118D-01
MO Center= 1.5D-01, -4.3D-01, -3.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.837128 2 N s 107 1.757284 5 C py
159 -1.294803 7 N s 101 1.128067 5 C s
196 -1.132596 9 C s 14 -1.121860 1 O s
135 -0.915586 6 N pz 108 -0.832490 5 C pz
134 0.827600 6 N py 68 -0.727412 3 O s
Vector 48 Occ=0.000000D+00 E=-1.927818D-01
MO Center= -1.3D-01, -2.1D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.179488 6 N s 159 -6.904649 7 N s
162 -2.438825 7 N pz 135 -2.007382 6 N pz
107 -1.628082 5 C py 105 1.443055 5 C s
108 1.248886 5 C pz 161 0.999050 7 N py
252 0.979806 11 N py 14 -0.918833 1 O s
Vector 49 Occ=0.000000D+00 E=-1.896255D-01
MO Center= -3.9D-02, 2.4D-01, -5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.967571 1 O s 106 -0.833830 5 C px
197 0.773564 9 C px 43 0.686160 2 N py
160 0.606567 7 N px 68 -0.531337 3 O s
134 0.484090 6 N py 132 -0.459519 6 N s
252 -0.458920 11 N py 42 -0.396943 2 N px
Vector 50 Occ=0.000000D+00 E=-1.815317D-01
MO Center= -5.6D-02, 5.3D-02, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.726405 6 N s 159 -2.221975 7 N s
105 1.241362 5 C s 253 -1.201967 11 N pz
107 -0.998857 5 C py 161 0.829821 7 N py
196 -0.746757 9 C s 106 0.685009 5 C px
160 0.677477 7 N px 276 -0.667855 13 H s
Vector 51 Occ=0.000000D+00 E=-1.740468D-01
MO Center= -1.9D-03, 5.6D-01, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.893461 6 N s 159 -2.573440 7 N s
108 -2.211649 5 C pz 41 1.963820 2 N s
68 -1.661568 3 O s 250 -1.578589 11 N s
199 0.953732 9 C pz 84 0.945284 4 H s
44 0.925401 2 N pz 161 0.923602 7 N py
Vector 52 Occ=0.000000D+00 E=-1.607996D-01
MO Center= 7.8D-01, 2.3D-02, -1.3D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.698730 9 C s 41 -2.832833 2 N s
198 -1.809159 9 C py 108 1.792466 5 C pz
68 1.196912 3 O s 101 -1.174456 5 C s
252 1.147326 11 N py 161 0.980941 7 N py
199 0.836667 9 C pz 132 -0.809279 6 N s
Vector 53 Occ=0.000000D+00 E=-1.557706D-01
MO Center= -3.9D-01, -3.0D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.501011 2 N s 108 -3.118444 5 C pz
68 -2.964631 3 O s 159 2.942509 7 N s
196 -2.443072 9 C s 106 2.024969 5 C px
132 -1.590695 6 N s 44 1.379170 2 N pz
14 -1.251976 1 O s 267 -1.208764 12 H s
Vector 54 Occ=0.000000D+00 E=-1.516901D-01
MO Center= -4.6D-04, -6.5D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.676347 9 C s 252 -1.974284 11 N py
107 1.362884 5 C py 14 -1.250965 1 O s
108 1.182565 5 C pz 43 -1.073260 2 N py
41 0.951523 2 N s 250 -0.935619 11 N s
44 0.914890 2 N pz 197 -0.822004 9 C px
Vector 55 Occ=0.000000D+00 E=-1.413764D-01
MO Center= -3.9D-01, -1.5D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.751439 2 N s 196 -2.474497 9 C s
44 2.161518 2 N pz 68 -1.885238 3 O s
199 -1.671726 9 C pz 105 1.663192 5 C s
43 -1.375197 2 N py 85 -1.241839 4 H s
250 1.192011 11 N s 14 -1.078884 1 O s
Vector 56 Occ=0.000000D+00 E=-1.312898D-01
MO Center= -2.9D-01, -3.9D-01, 4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.962824 7 N s 132 -5.944375 6 N s
68 3.058586 3 O s 107 -2.333409 5 C py
41 -2.288197 2 N s 135 2.273728 6 N pz
162 2.190370 7 N pz 42 2.047438 2 N px
43 -1.990049 2 N py 44 -1.874756 2 N pz
Vector 57 Occ=0.000000D+00 E=-1.212644D-01
MO Center= -3.2D-01, 9.5D-01, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.953936 8 H s 107 1.858088 5 C py
134 -1.770090 6 N py 161 1.691045 7 N py
42 1.636747 2 N px 106 -1.240402 5 C px
43 -1.202450 2 N py 132 1.170601 6 N s
41 1.120157 2 N s 250 1.007279 11 N s
Vector 58 Occ=0.000000D+00 E=-1.197893D-01
MO Center= 2.6D-01, -8.2D-01, 8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.960070 9 C s 250 -2.737782 11 N s
267 -2.390011 12 H s 105 -2.294965 5 C s
68 1.486804 3 O s 107 -1.364101 5 C py
134 -1.275595 6 N py 162 1.230193 7 N pz
84 -1.211796 4 H s 159 1.159294 7 N s
Vector 59 Occ=0.000000D+00 E=-1.121476D-01
MO Center= 6.6D-01, 4.1D-01, -6.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.107337 5 C s 196 -5.002336 9 C s
108 -3.888040 5 C pz 43 2.630971 2 N py
14 2.582604 1 O s 199 -2.498717 9 C pz
197 2.137779 9 C px 267 -2.096128 12 H s
106 2.069621 5 C px 250 -1.719324 11 N s
Vector 60 Occ=0.000000D+00 E=-1.095696D-01
MO Center= 9.8D-02, 2.9D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.849814 5 C s 267 -2.614966 12 H s
250 1.863504 11 N s 132 -1.592566 6 N s
134 1.504851 6 N py 133 -1.424806 6 N px
108 -1.391169 5 C pz 14 1.377295 1 O s
43 1.168372 2 N py 106 1.061796 5 C px
Vector 61 Occ=0.000000D+00 E=-1.042482D-01
MO Center= 5.6D-02, 6.4D-01, -7.8D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.982751 9 C s 159 8.257088 7 N s
132 -6.859389 6 N s 108 -5.630758 5 C pz
105 5.310346 5 C s 41 4.626962 2 N s
199 -4.486833 9 C pz 107 2.698388 5 C py
106 2.607103 5 C px 135 2.462708 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.956213D-02
MO Center= -3.5D-01, 3.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.557655 5 C s 196 -4.151759 9 C s
250 -2.819421 11 N s 199 -2.175358 9 C pz
41 -1.824052 2 N s 108 -1.813493 5 C pz
197 1.430696 9 C px 134 1.407378 6 N py
107 1.352367 5 C py 135 -1.221027 6 N pz
Vector 63 Occ=0.000000D+00 E=-8.901966D-02
MO Center= -1.2D-01, 7.2D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.061493 9 C s 105 -6.786776 5 C s
107 -4.504821 5 C py 108 4.523415 5 C pz
41 -3.933915 2 N s 132 -3.706425 6 N s
199 3.164575 9 C pz 160 -2.986221 7 N px
159 2.760167 7 N s 135 2.617069 6 N pz
Vector 64 Occ=0.000000D+00 E=-8.232485D-02
MO Center= -7.0D-01, -9.9D-01, 8.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.369432 6 N s 43 -5.178362 2 N py
107 5.114339 5 C py 159 -4.928438 7 N s
41 4.591001 2 N s 196 -3.707542 9 C s
162 -3.193626 7 N pz 250 2.987592 11 N s
14 -2.805710 1 O s 252 -1.783501 11 N py
Vector 65 Occ=0.000000D+00 E=-7.587033D-02
MO Center= -4.7D-02, -9.6D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.903982 6 N s 43 3.689671 2 N py
159 3.297270 7 N s 196 2.830332 9 C s
14 2.710339 1 O s 106 2.653763 5 C px
108 2.261230 5 C pz 251 -1.832525 11 N px
162 1.693970 7 N pz 133 -1.679650 6 N px
Vector 66 Occ=0.000000D+00 E=-6.038051D-02
MO Center= 3.7D-01, -8.8D-01, -9.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.743264 7 N s 132 -6.334392 6 N s
105 -5.672022 5 C s 196 3.889167 9 C s
135 3.749250 6 N pz 108 3.256554 5 C pz
107 -2.988191 5 C py 267 -2.417580 12 H s
160 -2.127421 7 N px 134 -2.081508 6 N py
Vector 67 Occ=0.000000D+00 E=-5.583702D-02
MO Center= 6.8D-02, -2.7D-01, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.080699 9 C s 41 8.565816 2 N s
159 8.260769 7 N s 250 7.568380 11 N s
105 -6.245506 5 C s 132 -3.210494 6 N s
101 -3.149091 5 C s 68 -2.675235 3 O s
43 2.354492 2 N py 108 -2.160240 5 C pz
Vector 68 Occ=0.000000D+00 E=-5.343654D-02
MO Center= 5.6D-01, -7.4D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.195123 5 C s 196 -5.751860 9 C s
159 -5.633178 7 N s 44 -5.132832 2 N pz
132 5.051864 6 N s 253 -4.952932 11 N pz
41 -4.919894 2 N s 68 4.069103 3 O s
43 -2.668657 2 N py 252 2.311906 11 N py
Vector 69 Occ=0.000000D+00 E=-4.390049D-02
MO Center= 1.4D-01, 2.1D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.395613 5 C s 196 -5.273668 9 C s
41 -4.999795 2 N s 132 3.795244 6 N s
161 3.350601 7 N py 175 -2.906575 8 H s
253 -2.738260 11 N pz 251 2.222201 11 N px
162 -2.128950 7 N pz 267 -2.088795 12 H s
Vector 70 Occ=0.000000D+00 E=-3.495867D-02
MO Center= -3.5D-01, -2.7D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.484012 7 N s 132 -10.851440 6 N s
135 4.813275 6 N pz 134 -4.036488 6 N py
250 -3.659128 11 N s 44 -3.576525 2 N pz
162 3.562029 7 N pz 133 -3.320098 6 N px
43 -3.047043 2 N py 106 2.794930 5 C px
Vector 71 Occ=0.000000D+00 E=-3.405842D-02
MO Center= -3.3D-01, -1.5D-01, 7.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.769121 5 C s 159 6.486793 7 N s
196 -5.327594 9 C s 132 -4.604763 6 N s
43 -2.821075 2 N py 135 2.708090 6 N pz
42 2.683516 2 N px 108 -2.553979 5 C pz
14 -2.488438 1 O s 253 -2.342406 11 N pz
Vector 72 Occ=0.000000D+00 E=-2.564050D-02
MO Center= 4.7D-02, -1.6D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.205374 2 N s 250 -9.478658 11 N s
105 -8.696815 5 C s 196 5.587323 9 C s
44 -5.082967 2 N pz 108 -4.466293 5 C pz
14 -3.609863 1 O s 107 3.598778 5 C py
42 3.119530 2 N px 132 -2.902409 6 N s
Vector 73 Occ=0.000000D+00 E=-1.930408D-02
MO Center= 6.0D-01, 3.2D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.681520 2 N s 132 -10.955150 6 N s
198 5.793279 9 C py 108 -5.095026 5 C pz
252 -4.988668 11 N py 162 4.940253 7 N pz
250 4.814697 11 N s 107 4.493145 5 C py
266 -4.156396 12 H s 159 3.946841 7 N s
Vector 74 Occ=0.000000D+00 E=-1.422659D-03
MO Center= -2.3D-01, -2.5D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.794330 9 C s 108 10.194837 5 C pz
105 -9.656582 5 C s 44 -7.309544 2 N pz
106 -6.757973 5 C px 159 -6.437303 7 N s
68 5.334414 3 O s 42 5.218545 2 N px
250 4.646654 11 N s 135 -4.072742 6 N pz
Vector 75 Occ=0.000000D+00 E= 3.589306D-03
MO Center= -1.9D-01, 8.3D-02, -1.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -11.240748 5 C pz 105 10.481871 5 C s
196 -9.393762 9 C s 41 9.236154 2 N s
250 -7.989806 11 N s 106 7.455395 5 C px
68 -7.187094 3 O s 132 6.957958 6 N s
42 -6.756869 2 N px 43 6.662160 2 N py
Vector 76 Occ=0.000000D+00 E= 1.018877D-02
MO Center= -9.3D-02, -4.6D-01, 7.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.365749 7 N s 250 -10.349666 11 N s
132 -10.032969 6 N s 107 -6.542116 5 C py
135 6.327123 6 N pz 105 5.481282 5 C s
276 -5.061622 13 H s 14 4.286696 1 O s
108 -4.223788 5 C pz 15 -4.186102 1 O px
Vector 77 Occ=0.000000D+00 E= 2.535489D-02
MO Center= 4.9D-01, 6.7D-01, -5.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.084809 6 N s 196 20.854113 9 C s
41 -19.147408 2 N s 105 -14.852088 5 C s
159 -12.623970 7 N s 108 11.858587 5 C pz
107 -9.874575 5 C py 106 -5.803632 5 C px
199 4.977359 9 C pz 14 4.244076 1 O s
Vector 78 Occ=0.000000D+00 E= 2.890564D-02
MO Center= 8.5D-01, 5.8D-01, -1.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.952876 6 N s 159 -15.608153 7 N s
196 12.950234 9 C s 108 10.505163 5 C pz
105 -10.136659 5 C s 41 -7.324840 2 N s
135 -5.918137 6 N pz 107 -4.307776 5 C py
197 -4.122683 9 C px 44 -2.497389 2 N pz
Vector 79 Occ=0.000000D+00 E= 4.012988D-02
MO Center= 1.1D-01, 2.7D-01, -3.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.889212 7 N s 134 -5.158545 6 N py
252 -4.954763 11 N py 266 -4.794146 12 H s
107 4.487112 5 C py 43 -4.242664 2 N py
132 -3.126875 6 N s 135 3.107217 6 N pz
108 -3.018260 5 C pz 192 2.495310 9 C s
Vector 80 Occ=0.000000D+00 E= 5.166883D-02
MO Center= -3.2D-01, 6.9D-01, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.147982 7 N s 132 36.845537 6 N s
41 18.666481 2 N s 196 -14.211711 9 C s
105 11.320503 5 C s 162 -11.162934 7 N pz
108 -11.065571 5 C pz 135 -10.276154 6 N pz
250 -6.630471 11 N s 160 6.294260 7 N px
Vector 81 Occ=0.000000D+00 E= 7.138664D-02
MO Center= 5.9D-02, 5.2D-01, -7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.797359 7 N s 132 -14.612811 6 N s
161 -8.549652 7 N py 252 -6.530145 11 N py
223 -5.695207 10 O s 43 4.604055 2 N py
135 4.270777 6 N pz 44 -4.228729 2 N pz
266 -4.203548 12 H s 250 -4.053447 11 N s
Vector 82 Occ=0.000000D+00 E= 7.537376D-02
MO Center= 4.6D-01, 1.4D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.145342 7 N s 132 12.036592 6 N s
250 9.323802 11 N s 161 7.914053 7 N py
162 -6.139347 7 N pz 175 -4.386722 8 H s
252 4.092993 11 N py 44 3.991057 2 N pz
223 -3.803186 10 O s 176 -3.316974 8 H s
Vector 83 Occ=0.000000D+00 E= 8.477976D-02
MO Center= 1.1D+00, 7.7D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 28.052613 6 N s 159 -28.072086 7 N s
196 18.497192 9 C s 105 -17.975980 5 C s
199 9.143471 9 C pz 108 8.301137 5 C pz
162 -7.839987 7 N pz 135 -7.314364 6 N pz
41 -6.552915 2 N s 14 5.112268 1 O s
Vector 84 Occ=0.000000D+00 E= 8.858588D-02
MO Center= 8.6D-01, 6.1D-02, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.542228 7 N s 132 -12.388880 6 N s
105 11.576263 5 C s 196 -10.594066 9 C s
107 6.003973 5 C py 108 -5.312277 5 C pz
134 -5.180166 6 N py 199 -5.053037 9 C pz
161 4.653865 7 N py 43 -4.445144 2 N py
Vector 85 Occ=0.000000D+00 E= 9.185459D-02
MO Center= 5.6D-01, -2.7D-01, -7.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 24.672513 5 C s 196 -23.230342 9 C s
14 14.215826 1 O s 132 -13.085375 6 N s
43 12.533562 2 N py 108 -10.530856 5 C pz
159 8.902519 7 N s 199 -8.396566 9 C pz
42 -6.751075 2 N px 68 -6.416775 3 O s
Vector 86 Occ=0.000000D+00 E= 9.832930D-02
MO Center= -4.0D-01, -6.5D-01, 9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.023645 2 N s 68 -15.353026 3 O s
14 -9.900983 1 O s 252 -7.724191 11 N py
44 7.264591 2 N pz 84 6.033471 4 H s
70 5.869475 3 O py 135 -4.356458 6 N pz
161 -4.170912 7 N py 266 -3.667004 12 H s
Vector 87 Occ=0.000000D+00 E= 1.157319D-01
MO Center= 3.5D-02, 1.2D-01, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.651145 6 N s 68 -8.500438 3 O s
41 8.192401 2 N s 159 5.879383 7 N s
44 4.150454 2 N pz 250 3.619071 11 N s
135 3.356072 6 N pz 14 -3.175855 1 O s
196 -2.874047 9 C s 108 -2.736809 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.455041D-01
MO Center= -1.4D-01, 2.3D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 57.389947 7 N s 132 -47.373541 6 N s
135 22.915183 6 N pz 134 -15.712742 6 N py
162 15.001059 7 N pz 14 -13.698142 1 O s
196 -12.702927 9 C s 68 12.171714 3 O s
43 -11.443570 2 N py 105 9.672090 5 C s
Vector 89 Occ=0.000000D+00 E= 1.612815D-01
MO Center= 2.2D-01, 5.2D-01, -4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.199000 6 N s 159 -7.956020 7 N s
196 6.904010 9 C s 105 -5.361787 5 C s
175 4.751190 8 H s 68 4.006019 3 O s
84 -3.886057 4 H s 43 -3.272101 2 N py
223 -3.062454 10 O s 101 -2.852135 5 C s
Vector 90 Occ=0.000000D+00 E= 1.692406D-01
MO Center= -7.4D-01, -5.7D-01, 1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.098247 7 N s 132 -29.192626 6 N s
68 -15.022137 3 O s 135 11.527376 6 N pz
14 8.558685 1 O s 41 8.111964 2 N s
162 7.907219 7 N pz 43 6.112365 2 N py
134 -5.432056 6 N py 133 -4.624894 6 N px
Vector 91 Occ=0.000000D+00 E= 2.074680D-01
MO Center= -4.3D-01, -1.3D+00, 7.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.291803 7 N s 132 -18.548019 6 N s
135 7.934315 6 N pz 43 7.267432 2 N py
14 7.168632 1 O s 68 -5.916893 3 O s
162 4.703761 7 N pz 250 -4.597931 11 N s
133 -3.486404 6 N px 276 3.369959 13 H s
Vector 92 Occ=0.000000D+00 E= 2.176131D-01
MO Center= -4.5D-01, -9.4D-01, 9.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.726570 7 N s 132 -18.338976 6 N s
135 9.454541 6 N pz 84 -6.456327 4 H s
162 6.135938 7 N pz 134 -5.928126 6 N py
133 -4.001489 6 N px 276 -3.808987 13 H s
71 3.624583 3 O pz 70 -3.361790 3 O py
Vector 93 Occ=0.000000D+00 E= 2.436089D-01
MO Center= -3.2D-01, -6.8D-01, 1.1D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.670846 2 N s 196 -11.344274 9 C s
108 -9.521379 5 C pz 105 8.599517 5 C s
44 6.551209 2 N pz 14 -6.217720 1 O s
43 -5.674725 2 N py 159 5.376688 7 N s
250 -5.279661 11 N s 84 -4.619040 4 H s
Vector 94 Occ=0.000000D+00 E= 2.570090D-01
MO Center= -8.7D-02, -4.8D-01, 4.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.786185 7 N s 132 -13.295049 6 N s
41 -10.371014 2 N s 68 9.314397 3 O s
135 8.193930 6 N pz 105 6.923425 5 C s
134 -6.116550 6 N py 162 6.077619 7 N pz
250 -5.266645 11 N s 196 -4.973792 9 C s
Vector 95 Occ=0.000000D+00 E= 2.600901D-01
MO Center= -1.0D-01, -1.5D-01, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.061054 3 O s 44 -10.223053 2 N pz
196 10.096319 9 C s 43 -8.809721 2 N py
159 -8.413805 7 N s 250 -8.308259 11 N s
41 -7.841436 2 N s 14 -7.409411 1 O s
42 7.313069 2 N px 132 6.878654 6 N s
Vector 96 Occ=0.000000D+00 E= 2.680340D-01
MO Center= 1.5D-01, 1.0D+00, -1.0D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.126360 6 N s 159 -12.235320 7 N s
135 -6.262865 6 N pz 175 -5.062129 8 H s
161 4.557407 7 N py 41 -4.524898 2 N s
108 4.430424 5 C pz 162 -4.345939 7 N pz
250 4.000484 11 N s 105 -3.923756 5 C s
Vector 97 Occ=0.000000D+00 E= 2.770705D-01
MO Center= 3.7D-01, 5.7D-02, -4.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.731915 6 N s 159 -9.528146 7 N s
105 -6.323104 5 C s 250 6.048726 11 N s
108 4.553353 5 C pz 135 -3.741993 6 N pz
196 3.423789 9 C s 223 -2.957010 10 O s
43 -2.637995 2 N py 106 -2.594242 5 C px
Vector 98 Occ=0.000000D+00 E= 2.838943D-01
MO Center= 4.6D-01, 5.5D-01, -9.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.041752 7 N s 250 -10.054385 11 N s
175 -7.693612 8 H s 161 7.159612 7 N py
266 6.774834 12 H s 105 4.937962 5 C s
132 -4.674825 6 N s 252 3.789647 11 N py
246 -3.191708 11 N s 135 3.079607 6 N pz
Vector 99 Occ=0.000000D+00 E= 2.922365D-01
MO Center= 4.1D-01, -1.8D-01, -6.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.388857 7 N s 132 7.981624 6 N s
196 5.056713 9 C s 68 4.609423 3 O s
44 -3.942339 2 N pz 108 3.631558 5 C pz
43 -3.417198 2 N py 105 -3.262169 5 C s
14 -2.866252 1 O s 42 2.850785 2 N px
Vector 100 Occ=0.000000D+00 E= 3.228035D-01
MO Center= 3.6D-02, -3.2D-02, -2.5D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.798573 2 N s 196 -9.369652 9 C s
108 -9.276627 5 C pz 159 -8.650730 7 N s
68 -6.900847 3 O s 105 6.043718 5 C s
107 4.546309 5 C py 106 4.292630 5 C px
101 -4.082451 5 C s 104 -3.820900 5 C pz
Vector 101 Occ=0.000000D+00 E= 3.347052D-01
MO Center= -8.9D-02, -1.4D-01, 3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.026923 7 N s 41 5.191222 2 N s
105 -4.466573 5 C s 101 4.045712 5 C s
103 -3.857619 5 C py 134 -3.306294 6 N py
162 3.310441 7 N pz 68 -3.241194 3 O s
266 -3.217365 12 H s 14 -3.187743 1 O s
Vector 102 Occ=0.000000D+00 E= 3.363543D-01
MO Center= 2.2D-01, 8.3D-01, -7.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -3.602099 5 C s 41 3.471874 2 N s
68 -2.732315 3 O s 42 -1.919640 2 N px
132 1.718933 6 N s 102 1.667859 5 C px
251 -1.647192 11 N px 104 -1.468331 5 C pz
160 1.475003 7 N px 192 -1.284832 9 C s
Vector 103 Occ=0.000000D+00 E= 3.444320D-01
MO Center= -2.3D-01, 4.0D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.596166 7 N s 132 3.516856 6 N s
42 3.394312 2 N px 41 -3.012222 2 N s
105 2.766672 5 C s 43 -2.716879 2 N py
104 2.678828 5 C pz 102 -2.509296 5 C px
106 -2.515796 5 C px 14 -2.156713 1 O s
Vector 104 Occ=0.000000D+00 E= 3.637264D-01
MO Center= 1.8D-02, 1.2D-01, 7.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.265196 2 N s 159 11.116316 7 N s
101 -7.533988 5 C s 108 -7.099976 5 C pz
250 -6.690280 11 N s 196 -5.822971 9 C s
194 -4.519744 9 C py 132 -4.481278 6 N s
192 4.214788 9 C s 135 3.471755 6 N pz
Vector 105 Occ=0.000000D+00 E= 3.826510D-01
MO Center= -2.6D-01, 5.5D-01, 1.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.770644 11 N s 132 5.681857 6 N s
159 -5.302151 7 N s 162 -3.649718 7 N pz
105 -3.414853 5 C s 246 2.999463 11 N s
106 -2.867134 5 C px 104 2.649960 5 C pz
108 2.649880 5 C pz 101 -2.371539 5 C s
Vector 106 Occ=0.000000D+00 E= 3.922347D-01
MO Center= -1.6D-01, -4.7D-01, 5.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.157100 2 N s 105 8.534510 5 C s
196 -7.374839 9 C s 101 6.919234 5 C s
250 -5.948372 11 N s 14 -5.615857 1 O s
108 -5.430919 5 C pz 43 -4.186937 2 N py
195 3.695699 9 C pz 266 -3.629499 12 H s
Vector 107 Occ=0.000000D+00 E= 3.990106D-01
MO Center= -3.6D-01, -3.8D-02, 5.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.433800 7 N s 132 -8.137656 6 N s
43 -8.039875 2 N py 135 6.474764 6 N pz
41 -5.796017 2 N s 68 5.792405 3 O s
134 -5.647269 6 N py 104 5.258823 5 C pz
250 4.744618 11 N s 14 -3.526976 1 O s
Vector 108 Occ=0.000000D+00 E= 4.194716D-01
MO Center= 7.2D-02, 9.3D-02, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.235721 5 C s 41 -5.355759 2 N s
196 -5.203302 9 C s 44 4.080830 2 N pz
104 2.865759 5 C pz 68 -2.743790 3 O s
161 2.727531 7 N py 128 2.612273 6 N s
108 -2.594129 5 C pz 132 2.596967 6 N s
Vector 109 Occ=0.000000D+00 E= 4.277272D-01
MO Center= 7.5D-02, 5.2D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.891694 6 N s 41 -11.050941 2 N s
159 -7.985879 7 N s 250 7.113152 11 N s
252 6.718618 11 N py 101 -6.033038 5 C s
161 5.938961 7 N py 104 5.198663 5 C pz
128 4.838962 6 N s 107 -4.636748 5 C py
Vector 110 Occ=0.000000D+00 E= 4.316664D-01
MO Center= -1.5D-01, 1.4D-01, 6.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.049994 5 C s 159 16.537909 7 N s
132 -14.517539 6 N s 196 -11.966469 9 C s
41 -11.113898 2 N s 101 8.614602 5 C s
135 7.233888 6 N pz 108 -7.163298 5 C pz
134 -4.598143 6 N py 14 4.245752 1 O s
Vector 111 Occ=0.000000D+00 E= 4.496693D-01
MO Center= -2.1D-01, 4.5D-01, 4.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.346324 5 C s 196 -7.246450 9 C s
159 6.969549 7 N s 132 -5.267539 6 N s
101 4.223019 5 C s 108 -4.074019 5 C pz
106 4.003123 5 C px 250 -3.869189 11 N s
42 -3.744578 2 N px 223 3.337715 10 O s
Vector 112 Occ=0.000000D+00 E= 4.544476D-01
MO Center= 4.2D-02, 2.4D-01, -1.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.697519 6 N s 196 -7.549613 9 C s
223 7.213719 10 O s 103 -6.758341 5 C py
105 6.452476 5 C s 192 -6.298212 9 C s
44 5.430517 2 N pz 159 -4.486939 7 N s
195 4.200651 9 C pz 104 4.165025 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.761738D-01
MO Center= 4.0D-01, -6.5D-02, -8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.462255 9 C s 132 9.173428 6 N s
159 -9.118369 7 N s 101 8.748349 5 C s
196 6.233354 9 C s 223 -6.000463 10 O s
252 -5.789420 11 N py 250 -5.647077 11 N s
135 -4.756716 6 N pz 14 -4.263238 1 O s
Vector 114 Occ=0.000000D+00 E= 4.780405D-01
MO Center= -1.5D-01, -4.3D-01, 6.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.736073 6 N s 159 -12.822272 7 N s
41 -11.917982 2 N s 196 10.046870 9 C s
108 7.598066 5 C pz 105 -5.346866 5 C s
135 -5.282351 6 N pz 68 4.273548 3 O s
223 -3.777353 10 O s 195 -3.431192 9 C pz
Vector 115 Occ=0.000000D+00 E= 5.108572D-01
MO Center= -2.8D-01, -4.0D-01, 4.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.837274 2 N s 132 -5.257431 6 N s
14 -4.856095 1 O s 192 4.627012 9 C s
108 -3.962482 5 C pz 250 -3.917072 11 N s
101 3.879916 5 C s 105 3.812985 5 C s
196 -3.515168 9 C s 159 3.425354 7 N s
Vector 116 Occ=0.000000D+00 E= 5.252354D-01
MO Center= 5.6D-02, 1.1D+00, -7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.084850 6 N s 159 -15.487707 7 N s
223 -8.035975 10 O s 105 -5.891571 5 C s
195 -5.467673 9 C pz 162 -5.272909 7 N pz
250 4.993571 11 N s 135 -4.868493 6 N pz
196 4.515277 9 C s 194 3.822513 9 C py
Vector 117 Occ=0.000000D+00 E= 5.317537D-01
MO Center= -1.9D-02, 4.5D-02, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.965197 7 N s 132 4.573037 6 N s
192 4.259068 9 C s 41 3.607268 2 N s
250 -3.604027 11 N s 108 -2.702182 5 C pz
196 2.600035 9 C s 155 -2.167183 7 N s
157 2.170932 7 N py 161 2.177299 7 N py
Vector 118 Occ=0.000000D+00 E= 5.444518D-01
MO Center= 3.5D-01, 1.8D-01, -5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.034235 7 N s 132 -7.284120 6 N s
41 -7.206549 2 N s 192 -7.004955 9 C s
196 -6.113811 9 C s 250 5.847515 11 N s
161 -4.544263 7 N py 105 3.955284 5 C s
157 -3.890181 7 N py 14 3.468787 1 O s
Vector 119 Occ=0.000000D+00 E= 5.537706D-01
MO Center= 4.0D-01, 3.0D-01, -7.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.618036 6 N s 159 -5.635459 7 N s
196 1.833522 9 C s 105 -1.786605 5 C s
162 -1.423357 7 N pz 102 1.331989 5 C px
135 -1.336310 6 N pz 41 1.147078 2 N s
192 1.061266 9 C s 249 -0.943246 11 N pz
Vector 120 Occ=0.000000D+00 E= 5.777077D-01
MO Center= 1.3D-01, -4.2D-01, 5.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.465316 7 N s 132 -8.608417 6 N s
155 -4.620468 7 N s 250 4.565098 11 N s
37 -3.605986 2 N s 101 3.343179 5 C s
162 3.312314 7 N pz 41 -2.883106 2 N s
135 2.478736 6 N pz 10 2.340401 1 O s
Vector 121 Occ=0.000000D+00 E= 5.796930D-01
MO Center= 1.2D-01, -1.0D+00, 6.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.733072 6 N s 159 -9.342197 7 N s
101 -4.621301 5 C s 155 3.437452 7 N s
246 3.229637 11 N s 105 -3.151985 5 C s
192 -3.133049 9 C s 135 -2.725363 6 N pz
37 2.560454 2 N s 162 -2.503572 7 N pz
Vector 122 Occ=0.000000D+00 E= 6.223439D-01
MO Center= 1.2D-01, -2.2D-01, -1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.048026 5 C s 132 -8.486650 6 N s
196 -8.232032 9 C s 246 5.517062 11 N s
104 4.344031 5 C pz 192 -4.254459 9 C s
101 3.873531 5 C s 44 3.830451 2 N pz
250 3.582867 11 N s 68 -3.414405 3 O s
Vector 123 Occ=0.000000D+00 E= 6.443878D-01
MO Center= -3.3D-01, 4.5D-01, 4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.465974 6 N s 159 -11.665283 7 N s
68 -7.644868 3 O s 43 6.036454 2 N py
103 -6.039238 5 C py 135 -5.179044 6 N pz
250 -4.992931 11 N s 107 -4.754921 5 C py
161 -4.770388 7 N py 14 4.709534 1 O s
Vector 124 Occ=0.000000D+00 E= 6.574136D-01
MO Center= 1.6D-01, 4.0D-01, -3.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.985473 2 N s 250 -5.021759 11 N s
159 4.808434 7 N s 132 -4.512814 6 N s
252 -4.522676 11 N py 103 4.144577 5 C py
248 -4.111933 11 N py 266 -4.122461 12 H s
155 -3.624262 7 N s 161 -3.357647 7 N py
Vector 125 Occ=0.000000D+00 E= 6.766483D-01
MO Center= 4.3D-01, 2.0D-01, -7.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.829483 6 N s 159 -5.876683 7 N s
41 -4.777184 2 N s 196 3.958761 9 C s
192 3.174042 9 C s 68 2.616906 3 O s
108 2.574725 5 C pz 105 -2.354011 5 C s
161 2.313890 7 N py 43 -2.160536 2 N py
Vector 126 Occ=0.000000D+00 E= 6.919646D-01
MO Center= -2.1D-01, -7.8D-02, 4.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.300413 6 N s 159 -9.019660 7 N s
196 7.597305 9 C s 105 -4.959050 5 C s
192 4.873083 9 C s 101 -4.010406 5 C s
41 -3.847224 2 N s 128 3.292312 6 N s
250 -3.236374 11 N s 155 -3.048671 7 N s
Vector 127 Occ=0.000000D+00 E= 7.068293D-01
MO Center= 2.2D-01, -4.3D-02, -3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.652059 11 N s 101 -7.779943 5 C s
196 -6.671493 9 C s 161 -4.325075 7 N py
41 4.238064 2 N s 175 3.917307 8 H s
105 3.802189 5 C s 159 -3.167359 7 N s
195 -2.893082 9 C pz 40 -2.841558 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.090719D-01
MO Center= -7.3D-01, -2.1D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.288235 7 N s 132 -9.855413 6 N s
68 4.852077 3 O s 14 -4.679571 1 O s
135 4.200448 6 N pz 41 -3.906509 2 N s
39 -3.543337 2 N py 192 3.431592 9 C s
43 -3.231008 2 N py 42 2.808773 2 N px
Vector 129 Occ=0.000000D+00 E= 7.223679D-01
MO Center= -5.8D-01, -3.3D-01, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.978902 1 O s 159 -6.272642 7 N s
132 5.150131 6 N s 192 -4.540710 9 C s
43 4.125200 2 N py 39 4.033991 2 N py
195 -3.286517 9 C pz 68 -3.192356 3 O s
155 2.910374 7 N s 252 2.527587 11 N py
Vector 130 Occ=0.000000D+00 E= 7.497735D-01
MO Center= 1.7D-01, -2.0D-01, -1.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.736490 7 N s 132 -10.201613 6 N s
161 -5.670803 7 N py 101 5.237392 5 C s
250 -4.617974 11 N s 162 4.037875 7 N pz
155 -3.912641 7 N s 107 -3.376021 5 C py
135 3.326335 6 N pz 252 -2.964502 11 N py
Vector 131 Occ=0.000000D+00 E= 7.623057D-01
MO Center= 1.0D-01, 3.1D-01, -3.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.659882 6 N s 159 -6.556548 7 N s
68 3.721311 3 O s 14 -2.811928 1 O s
135 -2.122225 6 N pz 192 1.928111 9 C s
64 1.851513 3 O s 250 -1.800335 11 N s
101 -1.775705 5 C s 12 -1.723270 1 O py
Vector 132 Occ=0.000000D+00 E= 7.690104D-01
MO Center= -2.9D-01, 7.9D-02, 5.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.348142 7 N s 132 -11.309506 6 N s
135 4.675384 6 N pz 101 3.733743 5 C s
162 3.464820 7 N pz 134 -3.179127 6 N py
68 -2.780920 3 O s 64 -2.710882 3 O s
37 2.367686 2 N s 160 -2.114989 7 N px
Vector 133 Occ=0.000000D+00 E= 7.971584D-01
MO Center= -2.2D-01, -3.6D-01, 6.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.412272 7 N s 135 4.514242 6 N pz
41 -4.383608 2 N s 132 -3.974166 6 N s
134 -3.769176 6 N py 39 3.544706 2 N py
192 3.214589 9 C s 103 -3.070615 5 C py
223 -2.767128 10 O s 246 -2.668914 11 N s
Vector 134 Occ=0.000000D+00 E= 8.018022D-01
MO Center= 1.0D+00, 3.4D-01, -1.9D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.771883 6 N s 159 -4.568809 7 N s
14 -2.561019 1 O s 43 -1.771196 2 N py
135 -1.664443 6 N pz 105 -1.511487 5 C s
192 1.498650 9 C s 196 1.497528 9 C s
198 -1.467344 9 C py 220 -1.396246 10 O px
Vector 135 Occ=0.000000D+00 E= 8.202076D-01
MO Center= 1.1D+00, 2.4D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.955647 7 N s 132 10.565720 6 N s
192 9.503342 9 C s 41 6.001788 2 N s
223 -5.048331 10 O s 135 -4.516259 6 N pz
219 -4.238229 10 O s 105 4.056696 5 C s
162 -3.311778 7 N pz 68 -3.269495 3 O s
Vector 136 Occ=0.000000D+00 E= 8.308549D-01
MO Center= 5.6D-01, 3.4D-01, -1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.306413 6 N s 159 -13.402514 7 N s
105 -7.653417 5 C s 196 7.413763 9 C s
192 -4.803260 9 C s 101 4.422770 5 C s
14 -4.372165 1 O s 43 -4.228766 2 N py
199 3.897927 9 C pz 135 -3.704124 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.459876D-01
MO Center= 2.2D-01, -8.2D-02, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.812513 6 N s 196 3.251708 9 C s
101 2.848249 5 C s 41 -2.724793 2 N s
159 -2.633948 7 N s 105 -2.409348 5 C s
14 2.246008 1 O s 37 -2.203931 2 N s
107 -2.207449 5 C py 250 -2.188136 11 N s
Vector 138 Occ=0.000000D+00 E= 8.581287D-01
MO Center= 1.2D-01, 2.1D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.381703 7 N s 132 -4.170949 6 N s
37 4.018755 2 N s 101 -3.882564 5 C s
250 3.359242 11 N s 105 -2.247264 5 C s
246 2.188172 11 N s 68 -1.633470 3 O s
196 1.634980 9 C s 135 1.545160 6 N pz
Vector 139 Occ=0.000000D+00 E= 8.635931D-01
MO Center= 3.7D-01, 2.2D-02, -3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.073633 7 N s 132 -15.651877 6 N s
101 -8.220919 5 C s 135 6.118495 6 N pz
246 4.695318 11 N s 162 4.347621 7 N pz
44 -4.042420 2 N pz 68 3.842420 3 O s
14 3.339607 1 O s 70 -3.314440 3 O py
Vector 140 Occ=0.000000D+00 E= 8.894207D-01
MO Center= -6.2D-02, -7.9D-02, 3.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.312119 3 O s 37 5.946567 2 N s
105 -5.836356 5 C s 246 4.741978 11 N s
155 4.383954 7 N s 41 4.270374 2 N s
196 4.175205 9 C s 101 -3.867716 5 C s
192 -3.707919 9 C s 195 -3.525406 9 C pz
Vector 141 Occ=0.000000D+00 E= 9.146207D-01
MO Center= -5.4D-02, 7.2D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.286318 6 N s 159 -10.077287 7 N s
128 -7.476942 6 N s 196 6.755036 9 C s
103 6.443532 5 C py 155 6.213442 7 N s
41 -6.117327 2 N s 105 -5.964036 5 C s
68 4.980259 3 O s 108 4.823700 5 C pz
Vector 142 Occ=0.000000D+00 E= 9.450125D-01
MO Center= -1.6D-02, -6.1D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.587826 5 C pz 101 -5.127270 5 C s
246 4.439659 11 N s 249 4.411643 11 N pz
43 -4.182700 2 N py 250 3.719032 11 N s
102 -3.657202 5 C px 14 -3.631054 1 O s
37 -3.277176 2 N s 247 -2.932770 11 N px
Vector 143 Occ=0.000000D+00 E= 9.808443D-01
MO Center= -1.3D-01, -2.6D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.888446 9 C s 37 4.433421 2 N s
41 4.410629 2 N s 101 -4.299220 5 C s
104 -2.793162 5 C pz 128 -2.738442 6 N s
158 2.577774 7 N pz 105 -2.309392 5 C s
156 -2.270740 7 N px 84 -2.094306 4 H s
Vector 144 Occ=0.000000D+00 E= 9.962857D-01
MO Center= 3.9D-01, -4.3D-01, -5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.131176 9 C s 101 8.729940 5 C s
249 -6.847748 11 N pz 159 5.570626 7 N s
132 -5.208077 6 N s 194 5.112467 9 C py
41 -4.420711 2 N s 195 -3.312200 9 C pz
247 3.163597 11 N px 246 3.104029 11 N s
Vector 145 Occ=0.000000D+00 E= 1.021829D+00
MO Center= 1.1D-01, 3.4D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.534925 6 N s 161 -4.315793 7 N py
194 -3.376923 9 C py 158 -3.267213 7 N pz
155 -2.890504 7 N s 175 2.847908 8 H s
252 -2.825281 11 N py 84 2.707619 4 H s
43 2.585377 2 N py 134 2.460049 6 N py
Vector 146 Occ=0.000000D+00 E= 1.028288D+00
MO Center= -1.0D-01, -4.4D-01, 1.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.392727 2 N s 104 -4.828203 5 C pz
37 4.152386 2 N s 246 -3.171823 11 N s
158 2.692746 7 N pz 276 -2.696843 13 H s
192 2.631504 9 C s 250 -2.617572 11 N s
102 2.147493 5 C px 252 -2.072473 11 N py
Vector 147 Occ=0.000000D+00 E= 1.044414D+00
MO Center= 8.5D-02, 8.2D-02, -9.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.681634 9 C s 128 2.646456 6 N s
249 2.343180 11 N pz 155 -2.276417 7 N s
104 2.064249 5 C pz 196 -1.828717 9 C s
84 -1.787390 4 H s 195 1.678656 9 C pz
252 -1.573180 11 N py 103 -1.561133 5 C py
Vector 148 Occ=0.000000D+00 E= 1.054212D+00
MO Center= 6.7D-02, 5.2D-01, -3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.312755 7 N s 128 7.785326 6 N s
132 -7.512996 6 N s 158 -6.073853 7 N pz
192 -4.935386 9 C s 246 -4.943948 11 N s
194 -4.011349 9 C py 250 -3.766441 11 N s
266 3.701638 12 H s 156 3.606837 7 N px
Vector 149 Occ=0.000000D+00 E= 1.074067D+00
MO Center= -2.5D-01, -3.4D-01, 8.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.379665 5 C s 159 7.753880 7 N s
37 -6.170797 2 N s 132 -6.167137 6 N s
192 -4.695653 9 C s 84 -4.434888 4 H s
68 4.362137 3 O s 196 -3.572982 9 C s
105 3.473431 5 C s 266 -3.484956 12 H s
Vector 150 Occ=0.000000D+00 E= 1.083186D+00
MO Center= 5.1D-02, 2.9D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.901590 7 N s 101 7.740764 5 C s
105 6.786189 5 C s 132 -5.534452 6 N s
196 -5.491645 9 C s 250 -5.199933 11 N s
246 -5.055638 11 N s 108 -4.535324 5 C pz
37 -4.401320 2 N s 84 -3.818676 4 H s
Vector 151 Occ=0.000000D+00 E= 1.153823D+00
MO Center= -3.3D-02, -1.1D-01, -7.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.029016 6 N s 159 -5.272271 7 N s
14 4.351423 1 O s 155 3.157051 7 N s
135 -2.614969 6 N pz 248 -2.410356 11 N py
162 -2.290968 7 N pz 266 -2.255105 12 H s
175 -2.161025 8 H s 192 2.118749 9 C s
Vector 152 Occ=0.000000D+00 E= 1.167928D+00
MO Center= 1.9D-01, 6.0D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.258965 6 N s 14 3.939599 1 O s
159 -3.239167 7 N s 175 -3.181700 8 H s
68 -3.052803 3 O s 43 3.010602 2 N py
219 -2.527694 10 O s 155 2.318005 7 N s
161 2.175922 7 N py 250 1.989007 11 N s
Vector 153 Occ=0.000000D+00 E= 1.185380D+00
MO Center= 5.5D-02, 2.0D-01, -2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.095544 3 O s 101 -4.295380 5 C s
194 -4.048863 9 C py 103 3.640747 5 C py
249 3.561144 11 N pz 248 -3.318310 11 N py
39 -2.880219 2 N py 250 -2.785442 11 N s
40 -2.641256 2 N pz 38 2.415817 2 N px
Vector 154 Occ=0.000000D+00 E= 1.240765D+00
MO Center= -3.2D-02, -8.9D-01, 5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.909016 2 N s 68 -8.799880 3 O s
14 -8.742666 1 O s 159 7.551512 7 N s
132 -7.068979 6 N s 108 -6.266498 5 C pz
196 -6.060127 9 C s 252 -4.178694 11 N py
248 -4.086685 11 N py 246 -4.043186 11 N s
Vector 155 Occ=0.000000D+00 E= 1.241981D+00
MO Center= 2.9D-01, 4.9D-01, -6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.904012 7 N s 132 -2.975996 6 N s
135 1.534332 6 N pz 101 1.443504 5 C s
38 -1.233990 2 N px 266 -1.104930 12 H s
252 -0.997359 11 N py 41 0.904880 2 N s
14 -0.886591 1 O s 160 -0.843924 7 N px
Vector 156 Occ=0.000000D+00 E= 1.279096D+00
MO Center= 1.0D-01, 3.9D-02, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.987701 9 C s 14 -3.890069 1 O s
157 3.610248 7 N py 248 -3.316681 11 N py
155 -2.786886 7 N s 43 -2.732864 2 N py
161 2.596949 7 N py 175 -2.609075 8 H s
219 -2.509251 10 O s 39 -2.285625 2 N py
Vector 157 Occ=0.000000D+00 E= 1.296519D+00
MO Center= -3.2D-01, -7.9D-02, 7.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.748417 3 O s 14 -8.942163 1 O s
43 -6.288166 2 N py 42 3.908470 2 N px
44 -3.822389 2 N pz 64 -3.653628 3 O s
155 -3.541991 7 N s 157 3.142312 7 N py
195 2.762537 9 C pz 10 2.304205 1 O s
Vector 158 Occ=0.000000D+00 E= 1.317080D+00
MO Center= -1.6D-01, -2.5D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.003699 7 N s 192 -4.457303 9 C s
104 4.397113 5 C pz 219 4.238481 10 O s
132 -4.057102 6 N s 196 -3.731939 9 C s
246 3.180234 11 N s 64 3.096261 3 O s
105 2.988855 5 C s 195 2.995492 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.319135D+00
MO Center= 6.2D-02, -3.6D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.223488 2 N s 132 -4.560066 6 N s
104 -4.447545 5 C pz 40 -4.024098 2 N pz
14 -3.825611 1 O s 103 3.724841 5 C py
64 3.640519 3 O s 68 -3.556806 3 O s
157 3.284796 7 N py 105 -3.261233 5 C s
Vector 160 Occ=0.000000D+00 E= 1.335846D+00
MO Center= -2.0D-01, -1.5D-01, 5.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.999989 7 N s 132 -6.067117 6 N s
192 5.148190 9 C s 196 -5.073219 9 C s
103 4.396661 5 C py 14 4.078179 1 O s
105 3.967034 5 C s 108 -3.921477 5 C pz
37 3.885735 2 N s 68 -3.862832 3 O s
Vector 161 Occ=0.000000D+00 E= 1.344402D+00
MO Center= -1.5D-01, 9.6D-02, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.072047 2 N s 159 -2.772619 7 N s
104 -2.683332 5 C pz 132 2.543470 6 N s
41 2.435609 2 N s 246 -2.048858 11 N s
101 -1.997705 5 C s 192 2.000540 9 C s
105 -1.958999 5 C s 196 1.809091 9 C s
Vector 162 Occ=0.000000D+00 E= 1.346892D+00
MO Center= -2.1D-01, -3.1D-01, 6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.147513 6 N s 159 -7.301104 7 N s
14 -5.902238 1 O s 196 4.290871 9 C s
68 4.070566 3 O s 192 4.087449 9 C s
246 -3.924517 11 N s 105 -3.885929 5 C s
37 3.650863 2 N s 64 -3.267880 3 O s
Vector 163 Occ=0.000000D+00 E= 1.375216D+00
MO Center= -2.4D-01, -4.0D-01, 7.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.622699 3 O s 101 -5.570310 5 C s
105 -5.282052 5 C s 44 -4.498786 2 N pz
195 -4.378608 9 C pz 43 -4.167594 2 N py
219 -4.156722 10 O s 196 3.912705 9 C s
37 3.855980 2 N s 246 3.668212 11 N s
Vector 164 Occ=0.000000D+00 E= 1.401651D+00
MO Center= 1.2D-01, 1.5D-01, -9.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.495092 9 C s 128 -7.035659 6 N s
219 -6.720310 10 O s 41 4.757215 2 N s
195 -4.372594 9 C pz 158 3.939773 7 N pz
223 -3.359428 10 O s 157 -3.339854 7 N py
68 -3.258772 3 O s 14 -3.178738 1 O s
Vector 165 Occ=0.000000D+00 E= 1.407998D+00
MO Center= 3.9D-01, 8.1D-02, -6.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.578556 5 C s 246 -5.570440 11 N s
159 5.082228 7 N s 105 4.799758 5 C s
250 -4.800480 11 N s 37 -4.700234 2 N s
132 -4.597558 6 N s 128 -3.939497 6 N s
248 -3.873458 11 N py 249 -3.838907 11 N pz
Vector 166 Occ=0.000000D+00 E= 1.443658D+00
MO Center= -2.5D-01, -1.4D-01, 5.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.884991 5 C s 37 12.690990 2 N s
104 -7.783680 5 C pz 132 5.180842 6 N s
39 5.071828 2 N py 159 -4.821426 7 N s
102 4.433011 5 C px 14 4.291677 1 O s
40 -4.149490 2 N pz 128 4.105966 6 N s
Vector 167 Occ=0.000000D+00 E= 1.510158D+00
MO Center= 5.1D-01, 4.1D-01, -9.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.466814 2 N s 128 -2.866487 6 N s
68 -2.763807 3 O s 196 -2.664193 9 C s
195 2.576928 9 C pz 105 2.485202 5 C s
132 -2.191833 6 N s 155 2.163799 7 N s
248 -2.138703 11 N py 101 1.952603 5 C s
Vector 168 Occ=0.000000D+00 E= 1.525871D+00
MO Center= 1.6D-01, 2.5D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.869251 6 N s 155 -6.580376 7 N s
37 -6.490418 2 N s 41 -6.387210 2 N s
246 -5.057565 11 N s 265 4.685723 12 H s
101 4.654362 5 C s 159 4.676537 7 N s
103 -4.257026 5 C py 248 3.789555 11 N py
Vector 169 Occ=0.000000D+00 E= 1.600028D+00
MO Center= -1.3D-01, 6.3D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.040684 5 C s 128 -8.866663 6 N s
246 -6.844179 11 N s 192 5.566977 9 C s
41 -3.871093 2 N s 103 3.609988 5 C py
130 2.864868 6 N py 104 -2.796547 5 C pz
219 -2.802169 10 O s 252 -2.528264 11 N py
Vector 170 Occ=0.000000D+00 E= 1.620493D+00
MO Center= 3.8D-01, 2.2D-01, -6.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.276741 6 N s 159 -10.174304 7 N s
246 -9.833162 11 N s 192 8.980641 9 C s
101 6.165565 5 C s 103 -5.896502 5 C py
37 -4.667640 2 N s 195 4.286890 9 C pz
155 -4.067740 7 N s 130 -3.139601 6 N py
Vector 171 Occ=0.000000D+00 E= 1.640161D+00
MO Center= -1.7D-01, 6.2D-02, 3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.198646 7 N s 155 12.905322 7 N s
132 10.599607 6 N s 128 -8.964265 6 N s
192 -4.963158 9 C s 195 -4.906268 9 C pz
131 4.569252 6 N pz 158 4.329400 7 N pz
135 -4.233654 6 N pz 246 3.624927 11 N s
Vector 172 Occ=0.000000D+00 E= 1.653481D+00
MO Center= -5.4D-02, 3.9D-02, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.776001 7 N s 159 -9.793559 7 N s
128 -9.633818 6 N s 132 7.444757 6 N s
246 -5.225331 11 N s 101 4.508740 5 C s
131 4.148799 6 N pz 162 -3.203152 7 N pz
135 -2.955943 6 N pz 265 2.774687 12 H s
Vector 173 Occ=0.000000D+00 E= 1.660897D+00
MO Center= 1.3D-01, -3.1D-01, 6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.139538 11 N s 192 -7.386614 9 C s
128 -4.956269 6 N s 250 4.560562 11 N s
195 -4.380255 9 C pz 155 3.546977 7 N s
105 -3.423924 5 C s 132 -2.962603 6 N s
157 -2.933902 7 N py 103 2.708872 5 C py
Vector 174 Occ=0.000000D+00 E= 1.737519D+00
MO Center= 1.4D-01, 8.7D-01, -6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.309663 11 N s 192 -4.754385 9 C s
174 4.320627 8 H s 195 -4.085867 9 C pz
161 -3.682594 7 N py 196 -3.562442 9 C s
101 -3.489917 5 C s 157 -3.481018 7 N py
155 -3.449714 7 N s 175 2.888944 8 H s
Vector 175 Occ=0.000000D+00 E= 1.774992D+00
MO Center= 4.9D-01, -1.6D-02, -7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.387933 2 N s 10 1.951927 1 O s
275 -1.420194 13 H s 11 -1.349544 1 O px
159 -1.168252 7 N s 207 1.011137 9 C d 0
43 -0.997157 2 N py 132 0.945181 6 N s
220 0.930548 10 O px 83 0.924198 4 H s
Vector 176 Occ=0.000000D+00 E= 1.789835D+00
MO Center= 1.2D-01, -4.5D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.750817 2 N s 10 3.466740 1 O s
275 -2.974400 13 H s 11 -2.183013 1 O px
101 -1.877957 5 C s 108 -1.785605 5 C pz
107 1.400326 5 C py 104 -1.218430 5 C pz
83 1.188718 4 H s 196 -1.151180 9 C s
Vector 177 Occ=0.000000D+00 E= 1.850923D+00
MO Center= 5.7D-02, 2.3D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.694147 2 N s 103 5.020879 5 C py
174 -4.000207 8 H s 155 3.673080 7 N s
104 -3.616226 5 C pz 37 3.489111 2 N s
40 -3.077039 2 N pz 132 -2.603665 6 N s
108 -2.569219 5 C pz 107 2.389641 5 C py
Vector 178 Occ=0.000000D+00 E= 1.859809D+00
MO Center= 4.7D-02, -2.1D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.770789 5 C s 250 -4.642711 11 N s
128 -4.533103 6 N s 105 3.575505 5 C s
265 -3.584286 12 H s 83 -2.518075 4 H s
248 -2.504438 11 N py 10 -2.454357 1 O s
41 -2.429387 2 N s 158 2.401970 7 N pz
Vector 179 Occ=0.000000D+00 E= 1.920885D+00
MO Center= -9.5D-02, -8.7D-01, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.951475 13 H s 10 -4.243000 1 O s
265 3.575614 12 H s 246 -3.114633 11 N s
250 2.791786 11 N s 41 -2.415557 2 N s
11 2.331515 1 O px 37 2.264544 2 N s
108 2.069622 5 C pz 101 -1.941937 5 C s
Vector 180 Occ=0.000000D+00 E= 1.960253D+00
MO Center= -5.6D-01, -8.5D-01, 1.6D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.246144 3 O s 83 -5.837526 4 H s
39 -4.792665 2 N py 104 3.992470 5 C pz
132 -3.409081 6 N s 66 -3.337834 3 O py
250 3.120730 11 N s 12 -3.068139 1 O py
102 -2.755057 5 C px 159 2.563520 7 N s
Vector 181 Occ=0.000000D+00 E= 2.007127D+00
MO Center= -3.8D-01, -1.0D+00, 1.3D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.766405 1 O s 37 -5.165245 2 N s
132 -4.696750 6 N s 39 4.473565 2 N py
159 4.375842 7 N s 83 -4.004268 4 H s
64 3.227672 3 O s 196 -2.661318 9 C s
41 2.636608 2 N s 12 2.429874 1 O py
Vector 182 Occ=0.000000D+00 E= 2.050819D+00
MO Center= -6.6D-01, -5.5D-01, 1.6D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.448111 3 O s 132 -5.096938 6 N s
37 -5.041538 2 N s 159 4.949900 7 N s
128 -3.465784 6 N s 41 3.077070 2 N s
40 -2.922434 2 N pz 101 2.671888 5 C s
103 2.651543 5 C py 67 -2.623548 3 O pz
Vector 183 Occ=0.000000D+00 E= 2.127573D+00
MO Center= -1.5D-01, -6.7D-01, 6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.815469 2 N s 64 -3.928140 3 O s
41 -3.864953 2 N s 132 -3.167748 6 N s
159 3.084125 7 N s 101 -3.029093 5 C s
10 -2.991358 1 O s 196 2.318835 9 C s
66 2.160959 3 O py 83 2.129659 4 H s
Vector 184 Occ=0.000000D+00 E= 2.177744D+00
MO Center= 4.7D-01, 2.5D-01, -8.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.318661 2 N s 37 -3.786601 2 N s
64 2.549728 3 O s 159 -2.190350 7 N s
206 -1.947722 9 C d -1 14 -1.646314 1 O s
68 -1.595996 3 O s 221 -1.569053 10 O py
66 -1.505379 3 O py 196 -1.446967 9 C s
Vector 185 Occ=0.000000D+00 E= 2.219546D+00
MO Center= -2.7D-01, -3.0D-01, 7.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.096782 9 C s 41 -3.489534 2 N s
155 3.501452 7 N s 37 3.086106 2 N s
68 3.089581 3 O s 219 -3.098204 10 O s
132 3.055267 6 N s 105 -2.768996 5 C s
195 -2.623609 9 C pz 223 -2.405997 10 O s
Vector 186 Occ=0.000000D+00 E= 2.281695D+00
MO Center= 1.3D+00, 6.7D-01, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.739486 10 O s 192 9.573422 9 C s
195 -4.959929 9 C pz 222 -4.761927 10 O pz
223 -4.618733 10 O s 159 -4.266075 7 N s
132 3.525152 6 N s 104 -3.260440 5 C pz
128 -3.064876 6 N s 193 2.566245 9 C px
Vector 187 Occ=0.000000D+00 E= 2.374163D+00
MO Center= 1.1D-01, -8.7D-03, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.714443 7 N s 98 -1.268791 5 C px
41 1.258419 2 N s 132 -1.208979 6 N s
128 0.962417 6 N s 39 0.896122 2 N py
94 0.881462 5 C px 106 0.853787 5 C px
189 -0.811163 9 C px 102 0.805094 5 C px
Vector 188 Occ=0.000000D+00 E= 2.408609D+00
MO Center= -1.3D-01, -1.2D+00, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.246099 1 O s 43 2.920315 2 N py
159 -2.190277 7 N s 250 2.196607 11 N s
41 -2.081064 2 N s 192 -2.087261 9 C s
275 -1.888589 13 H s 276 1.775241 13 H s
37 -1.580884 2 N s 68 -1.557904 3 O s
Vector 189 Occ=0.000000D+00 E= 2.414388D+00
MO Center= -6.2D-01, -5.6D-01, 1.5D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.368568 2 N s 68 -4.250085 3 O s
108 -3.350697 5 C pz 196 -2.490265 9 C s
43 2.062499 2 N py 44 1.881337 2 N pz
106 1.769452 5 C px 104 -1.552567 5 C pz
42 -1.494367 2 N px 12 1.442475 1 O py
Vector 190 Occ=0.000000D+00 E= 2.458743D+00
MO Center= -1.8D-01, -4.5D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.764989 2 N s 68 -3.344693 3 O s
108 -2.839963 5 C pz 44 2.366089 2 N pz
250 -2.185290 11 N s 14 -2.046884 1 O s
159 1.847685 7 N s 196 -1.736424 9 C s
246 -1.718664 11 N s 128 1.681476 6 N s
Vector 191 Occ=0.000000D+00 E= 2.596941D+00
MO Center= 4.1D-01, 6.4D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.442857 12 H s 248 4.091367 11 N py
101 -3.927913 5 C s 174 -3.812764 8 H s
159 -3.582439 7 N s 105 -3.561628 5 C s
157 3.529392 7 N py 132 3.325845 6 N s
250 2.847225 11 N s 37 1.967314 2 N s
Vector 192 Occ=0.000000D+00 E= 2.773559D+00
MO Center= 2.5D-01, 9.3D-01, -8.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.964959 7 N s 132 -7.920369 6 N s
250 6.380179 11 N s 192 -6.071959 9 C s
246 5.115919 11 N s 174 4.501324 8 H s
157 -4.153854 7 N py 41 -3.632554 2 N s
248 3.342338 11 N py 101 -3.214257 5 C s
Vector 193 Occ=0.000000D+00 E= 2.835306D+00
MO Center= 4.2D-01, 3.2D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.409175 3 O s 105 -1.143344 5 C s
196 1.037799 9 C s 108 0.982297 5 C pz
250 0.934542 11 N s 41 -0.925430 2 N s
43 -0.922266 2 N py 42 0.795235 2 N px
132 0.771022 6 N s 44 -0.753295 2 N pz
Vector 194 Occ=0.000000D+00 E= 2.850014D+00
MO Center= 2.7D-01, 1.8D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.619031 7 N s 155 -1.387444 7 N s
128 1.339694 6 N s 192 -1.096272 9 C s
246 0.791207 11 N s 41 -0.738279 2 N s
104 0.711714 5 C pz 132 -0.712812 6 N s
219 0.711149 10 O s 64 -0.677813 3 O s
Vector 195 Occ=0.000000D+00 E= 2.880163D+00
MO Center= 5.2D-01, 4.7D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.848838 11 N s 246 -3.245121 11 N s
192 2.804393 9 C s 159 -2.698459 7 N s
132 2.364335 6 N s 155 2.289967 7 N s
41 -2.200608 2 N s 219 -2.146478 10 O s
128 -2.129044 6 N s 105 -1.935063 5 C s
Vector 196 Occ=0.000000D+00 E= 2.905247D+00
MO Center= 3.6D-01, 1.4D-01, -5.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.611112 7 N s 132 -1.369473 6 N s
68 -0.843636 3 O s 275 0.693044 13 H s
43 0.656775 2 N py 37 0.565288 2 N s
135 0.551453 6 N pz 115 0.539563 5 C d -1
155 0.541577 7 N s 128 -0.533302 6 N s
Vector 197 Occ=0.000000D+00 E= 2.938752D+00
MO Center= 3.2D-01, -3.5D-03, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.216874 5 C s 128 -2.955287 6 N s
37 -2.246033 2 N s 155 2.247449 7 N s
246 -1.990533 11 N s 250 1.989281 11 N s
41 1.906917 2 N s 105 -1.642532 5 C s
223 -1.494353 10 O s 39 -1.378998 2 N py
Vector 198 Occ=0.000000D+00 E= 3.006504D+00
MO Center= 3.1D-01, 5.9D-01, -7.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.588919 7 N s 128 4.191703 6 N s
103 -3.037509 5 C py 132 2.256332 6 N s
37 -2.164947 2 N s 130 -2.005187 6 N py
190 1.790518 9 C py 249 -1.797702 11 N pz
99 -1.772303 5 C py 40 1.633396 2 N pz
Vector 199 Occ=0.000000D+00 E= 3.007758D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -0.998522 7 N s 128 0.986572 6 N s
132 0.827352 6 N s 37 -0.756474 2 N s
202 -0.689507 9 C d 0 249 -0.645485 11 N pz
159 -0.601222 7 N s 116 0.581750 5 C d 0
250 -0.563741 11 N s 103 -0.531232 5 C py
Vector 200 Occ=0.000000D+00 E= 3.087400D+00
MO Center= 5.6D-01, 4.5D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.267813 7 N s 250 -2.245966 11 N s
194 -1.996718 9 C py 157 -1.855301 7 N py
206 -1.740909 9 C d -1 161 -1.518785 7 N py
41 1.390405 2 N s 198 -1.292710 9 C py
174 1.178432 8 H s 252 -1.089708 11 N py
Vector 201 Occ=0.000000D+00 E= 3.117730D+00
MO Center= 3.2D-01, 4.8D-03, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.705151 6 N s 159 -4.231853 7 N s
128 3.056358 6 N s 192 -2.398783 9 C s
265 2.312073 12 H s 37 -2.247135 2 N s
101 -2.179833 5 C s 250 2.165663 11 N s
248 2.139261 11 N py 135 -2.104388 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.138564D+00
MO Center= 2.9D-01, 1.7D-01, -5.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.131495 5 C s 192 -4.025732 9 C s
249 -3.540290 11 N pz 41 -3.480503 2 N s
246 -2.228711 11 N s 104 -2.209238 5 C pz
196 2.003819 9 C s 247 1.778704 11 N px
159 -1.665988 7 N s 68 1.575566 3 O s
Vector 203 Occ=0.000000D+00 E= 3.184624D+00
MO Center= -3.9D-02, 1.6D+00, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.167634 5 C s 152 0.920090 7 N px
246 -0.759385 11 N s 148 -0.743004 7 N px
249 -0.688038 11 N pz 68 0.618320 3 O s
41 -0.608002 2 N s 37 0.598388 2 N s
104 -0.600892 5 C pz 250 -0.541502 11 N s
Vector 204 Occ=0.000000D+00 E= 3.221174D+00
MO Center= -1.2D-02, 1.9D-01, -2.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.085481 11 N s 159 -3.540457 7 N s
132 2.987332 6 N s 37 -2.748511 2 N s
248 2.455788 11 N py 104 2.437485 5 C pz
250 2.264557 11 N s 101 -2.190435 5 C s
105 -1.905519 5 C s 115 -1.689572 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.260301D+00
MO Center= 1.0D-01, 1.2D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.171849 6 N s 248 4.243091 11 N py
250 3.990693 11 N s 101 -3.900485 5 C s
159 -3.773246 7 N s 105 -3.189778 5 C s
195 -3.108588 9 C pz 37 2.911725 2 N s
41 -2.869060 2 N s 155 2.814150 7 N s
Vector 206 Occ=0.000000D+00 E= 3.303760D+00
MO Center= 3.2D-01, -1.3D-01, -4.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.019621 11 N s 37 -3.267568 2 N s
219 -2.985221 10 O s 191 -2.079697 9 C pz
41 1.999995 2 N s 195 -1.860895 9 C pz
39 -1.675168 2 N py 100 1.534873 5 C pz
104 1.501783 5 C pz 101 1.411426 5 C s
Vector 207 Occ=0.000000D+00 E= 3.338428D+00
MO Center= 6.6D-01, -4.0D-01, -7.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.584137 11 N s 219 -1.980578 10 O s
195 -1.735470 9 C pz 37 -1.581734 2 N s
248 1.511669 11 N py 250 1.355905 11 N s
191 -1.267702 9 C pz 104 1.152379 5 C pz
155 1.155165 7 N s 132 1.136622 6 N s
Vector 208 Occ=0.000000D+00 E= 3.352327D+00
MO Center= -1.0D+00, -1.0D+00, 2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.259597 7 N s 132 -2.917021 6 N s
135 1.372766 6 N pz 40 -0.855657 2 N pz
86 0.859529 4 H px 134 -0.834376 6 N py
103 0.799170 5 C py 68 0.785743 3 O s
64 0.758398 3 O s 162 0.743334 7 N pz
Vector 209 Occ=0.000000D+00 E= 3.391394D+00
MO Center= -4.8D-01, -9.6D-01, 8.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.633739 5 C s 105 1.303163 5 C s
39 -1.200336 2 N py 37 -1.023731 2 N s
196 -0.987531 9 C s 34 0.921723 2 N px
44 0.840263 2 N pz 104 0.730143 5 C pz
159 -0.717140 7 N s 30 -0.712393 2 N px
Vector 210 Occ=0.000000D+00 E= 3.411013D+00
MO Center= -6.9D-01, -1.1D+00, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.827636 7 N s 132 -2.494516 6 N s
41 -1.505484 2 N s 43 1.170422 2 N py
246 -1.156021 11 N s 42 -1.119274 2 N px
135 0.879569 6 N pz 280 0.869328 13 H pz
105 0.828021 5 C s 103 -0.800862 5 C py
Vector 211 Occ=0.000000D+00 E= 3.436599D+00
MO Center= -3.2D-01, 8.2D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.009248 7 N s 132 -0.868204 6 N s
125 -0.857643 6 N px 121 0.636090 6 N px
39 0.622726 2 N py 133 -0.613379 6 N px
34 -0.607679 2 N px 42 -0.549828 2 N px
177 0.533961 8 H px 127 -0.528780 6 N pz
Vector 212 Occ=0.000000D+00 E= 3.497882D+00
MO Center= 2.5D-01, 7.9D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.115712 6 N s 175 -1.974556 8 H s
192 1.958160 9 C s 161 1.778832 7 N py
159 -1.654536 7 N s 266 1.444870 12 H s
157 1.382844 7 N py 252 1.308902 11 N py
219 -1.226168 10 O s 207 1.074420 9 C d 0
Vector 213 Occ=0.000000D+00 E= 3.540589D+00
MO Center= -6.3D-01, -1.8D+00, 9.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.608127 2 N py 68 -1.060218 3 O s
105 0.998031 5 C s 44 0.855392 2 N pz
278 0.812377 13 H px 14 0.745706 1 O s
132 -0.731937 6 N s 196 -0.713171 9 C s
279 -0.629354 13 H py 253 0.616267 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.559586D+00
MO Center= -5.5D-02, 3.8D-02, 7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.508818 7 N s 132 -1.979029 6 N s
249 1.738363 11 N pz 104 1.560979 5 C pz
219 1.433910 10 O s 115 -1.334751 5 C d -1
155 -1.294044 7 N s 247 -1.293345 11 N px
37 -1.241550 2 N s 41 1.151938 2 N s
Vector 215 Occ=0.000000D+00 E= 3.573355D+00
MO Center= 2.7D-02, 9.8D-01, -5.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.533630 7 N s 132 1.438793 6 N s
249 -1.026136 11 N pz 104 -0.933816 5 C pz
37 0.862229 2 N s 192 0.844257 9 C s
68 0.812932 3 O s 152 -0.806732 7 N px
250 -0.773595 11 N s 102 0.757152 5 C px
Vector 216 Occ=0.000000D+00 E= 3.627610D+00
MO Center= 6.7D-01, -4.1D-01, -8.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.178074 6 N s 159 -1.134246 7 N s
247 1.065408 11 N px 243 -0.813282 11 N px
250 0.753523 11 N s 249 0.703313 11 N pz
268 0.677820 12 H px 248 0.663330 11 N py
105 -0.631094 5 C s 239 0.618440 11 N px
Vector 217 Occ=0.000000D+00 E= 3.639087D+00
MO Center= -3.4D-01, 2.2D-02, 6.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.322181 2 N s 132 3.190590 6 N s
192 2.844837 9 C s 246 -2.728858 11 N s
41 2.491972 2 N s 105 -2.285176 5 C s
159 -2.231100 7 N s 104 -1.913994 5 C pz
196 1.828092 9 C s 252 -1.595303 11 N py
Vector 218 Occ=0.000000D+00 E= 3.682862D+00
MO Center= -1.4D-01, -4.7D-01, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.948650 5 C s 155 -2.684362 7 N s
266 -1.990762 12 H s 192 1.911149 9 C s
37 -1.591408 2 N s 128 1.511884 6 N s
250 1.475537 11 N s 84 1.188342 4 H s
246 -1.066349 11 N s 157 0.944174 7 N py
Vector 219 Occ=0.000000D+00 E= 3.733363D+00
MO Center= -1.4D-01, 2.8D-01, 4.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.165246 2 N s 159 -4.108423 7 N s
101 -3.844311 5 C s 105 -3.183863 5 C s
196 3.137344 9 C s 104 -2.838380 5 C pz
132 2.663604 6 N s 246 -1.971122 11 N s
41 1.893126 2 N s 249 -1.752516 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.746022D+00
MO Center= -4.4D-01, -1.0D+00, 7.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.179283 11 N s 192 -2.254004 9 C s
155 2.203634 7 N s 276 -2.119053 13 H s
101 -1.816164 5 C s 128 -1.513369 6 N s
157 -1.442756 7 N py 195 -1.234266 9 C pz
39 -1.172289 2 N py 64 1.168055 3 O s
Vector 221 Occ=0.000000D+00 E= 3.773184D+00
MO Center= -1.0D+00, -9.4D-01, 2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.619124 7 N s 101 4.264321 5 C s
132 -3.283025 6 N s 84 -3.082939 4 H s
68 3.004530 3 O s 105 2.665642 5 C s
135 2.082982 6 N pz 37 -2.029854 2 N s
196 -1.844705 9 C s 39 -1.828294 2 N py
Vector 222 Occ=0.000000D+00 E= 3.829473D+00
MO Center= 7.4D-01, -2.8D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.897039 9 C s 159 -4.142589 7 N s
132 3.828429 6 N s 196 2.516248 9 C s
248 -2.338048 11 N py 105 -1.892866 5 C s
128 -1.850904 6 N s 246 -1.692056 11 N s
157 1.667955 7 N py 249 1.628044 11 N pz
Vector 223 Occ=0.000000D+00 E= 3.854177D+00
MO Center= 2.1D-01, 8.1D-01, -7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.790342 5 C s 159 4.566701 7 N s
132 -3.981757 6 N s 192 3.370885 9 C s
105 2.835708 5 C s 246 -2.751866 11 N s
250 -2.419509 11 N s 249 -2.171718 11 N pz
158 2.087678 7 N pz 103 -1.791870 5 C py
Vector 224 Occ=0.000000D+00 E= 3.918787D+00
MO Center= -4.2D-01, -3.6D-01, 1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.790886 6 N s 159 -3.315243 7 N s
246 -2.452631 11 N s 101 2.315584 5 C s
250 -2.284339 11 N s 128 2.252069 6 N s
155 -2.224562 7 N s 192 2.061024 9 C s
10 -1.644615 1 O s 196 1.615680 9 C s
Vector 225 Occ=0.000000D+00 E= 4.100379D+00
MO Center= -2.4D-01, 1.6D-01, 4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.368209 6 N s 155 -2.289033 7 N s
101 -1.972815 5 C s 158 -1.413064 7 N pz
159 1.284536 7 N s 246 -1.223813 11 N s
41 1.200119 2 N s 132 -1.154433 6 N s
131 -1.148087 6 N pz 103 -1.139360 5 C py
Vector 226 Occ=0.000000D+00 E= 4.284868D+00
MO Center= -3.1D-01, 1.8D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.617211 6 N s 159 5.093142 7 N s
132 -3.993109 6 N s 155 -4.000387 7 N s
41 2.191902 2 N s 158 -1.970444 7 N pz
68 -1.833015 3 O s 192 1.835031 9 C s
131 -1.567601 6 N pz 37 -1.518668 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315045D+00
MO Center= -1.2D-01, 1.4D+00, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.624651 9 C s 219 -0.602804 10 O s
138 0.552901 6 N d 0 166 0.531940 7 N d 1
165 -0.526095 7 N d 0 105 0.499734 5 C s
196 -0.423271 9 C s 174 0.396142 8 H s
43 -0.389205 2 N py 171 -0.363809 7 N d 1
Vector 228 Occ=0.000000D+00 E= 4.320731D+00
MO Center= 2.7D-01, 1.1D+00, -9.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.973352 6 N s 159 -3.798429 7 N s
192 -2.576478 9 C s 155 2.315198 7 N s
105 -2.246577 5 C s 196 2.156313 9 C s
219 1.915181 10 O s 174 -1.494133 8 H s
128 -1.409759 6 N s 246 1.354042 11 N s
Vector 229 Occ=0.000000D+00 E= 4.360008D+00
MO Center= -1.4D-01, 4.3D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.256068 5 C s 37 -3.912883 2 N s
155 2.076927 7 N s 103 -1.631663 5 C py
128 -1.520669 6 N s 246 -1.452688 11 N s
40 1.321014 2 N pz 158 1.321278 7 N pz
131 1.118512 6 N pz 159 -1.006002 7 N s
Vector 230 Occ=0.000000D+00 E= 4.412970D+00
MO Center= -2.8D-01, 8.4D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.956098 5 C s 37 -0.697068 2 N s
103 -0.638252 5 C py 41 -0.576780 2 N s
40 0.572987 2 N pz 246 -0.575494 11 N s
38 -0.512973 2 N px 64 -0.499809 3 O s
102 0.493729 5 C px 136 -0.479358 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.450810D+00
MO Center= 1.6D-01, -1.4D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.607313 11 N d 0 159 -0.525988 7 N s
64 0.502472 3 O s 192 -0.491062 9 C s
39 -0.485802 2 N py 257 -0.428832 11 N d 1
261 -0.425850 11 N d 0 40 -0.394063 2 N pz
246 0.374582 11 N s 38 0.364070 2 N px
Vector 232 Occ=0.000000D+00 E= 4.478336D+00
MO Center= -2.9D-01, -1.3D-01, 6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.038010 6 N s 45 0.739021 2 N d -2
50 -0.711422 2 N d -2 132 -0.595204 6 N s
105 0.551614 5 C s 155 -0.536112 7 N s
276 0.519322 13 H s 41 -0.515738 2 N s
159 0.504871 7 N s 103 -0.489523 5 C py
Vector 233 Occ=0.000000D+00 E= 4.516713D+00
MO Center= -2.8D-01, 4.0D-01, 4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.288457 6 N s 101 -0.610514 5 C s
155 -0.606962 7 N s 103 -0.581331 5 C py
64 -0.527680 3 O s 65 -0.521433 3 O px
129 0.499775 6 N px 61 0.468986 3 O px
170 -0.466272 7 N d 0 138 0.438105 6 N d 0
Vector 234 Occ=0.000000D+00 E= 4.548430D+00
MO Center= -8.1D-03, 6.2D-01, -2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.191513 5 C s 128 -5.570083 6 N s
37 -2.130608 2 N s 155 2.131188 7 N s
246 -1.997446 11 N s 105 1.868646 5 C s
103 1.530146 5 C py 252 -1.455365 11 N py
130 1.267139 6 N py 131 1.208240 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.560603D+00
MO Center= -5.6D-01, 3.1D-01, 1.0D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.048531 3 O px 128 -0.943694 6 N s
57 -0.838588 3 O px 132 -0.678604 6 N s
65 -0.650689 3 O px 103 0.582868 5 C py
159 0.491631 7 N s 63 0.485063 3 O pz
42 -0.467524 2 N px 67 -0.461090 3 O pz
Vector 236 Occ=0.000000D+00 E= 4.578387D+00
MO Center= -1.5D-01, 6.7D-01, 1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.116507 5 C s 246 -1.243970 11 N s
105 1.217396 5 C s 37 -1.142909 2 N s
128 -0.962807 6 N s 250 -0.769511 11 N s
41 -0.676419 2 N s 129 -0.581820 6 N px
61 -0.556708 3 O px 38 -0.541731 2 N px
Vector 237 Occ=0.000000D+00 E= 4.594580D+00
MO Center= -2.0D-01, -1.2D+00, 1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.646042 5 C s 37 -2.106487 2 N s
246 -2.002847 11 N s 105 1.915740 5 C s
14 -1.818488 1 O s 43 -1.496784 2 N py
44 1.391513 2 N pz 196 -1.303396 9 C s
159 -1.277866 7 N s 41 1.251174 2 N s
Vector 238 Occ=0.000000D+00 E= 4.623910D+00
MO Center= 5.2D-01, 5.9D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.811465 6 N s 159 -3.538622 7 N s
155 3.130103 7 N s 246 -2.667628 11 N s
128 -1.877374 6 N s 131 1.784978 6 N pz
135 -1.781313 6 N pz 134 1.701981 6 N py
158 1.600489 7 N pz 130 -1.540446 6 N py
Vector 239 Occ=0.000000D+00 E= 4.645936D+00
MO Center= 7.5D-01, 3.0D-01, -1.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.903787 10 O px 132 0.807418 6 N s
212 -0.725611 10 O px 159 -0.685571 7 N s
220 -0.678056 10 O px 218 0.525553 10 O pz
41 -0.440400 2 N s 259 0.429292 11 N d -2
214 -0.423810 10 O pz 116 0.408461 5 C d 0
Vector 240 Occ=0.000000D+00 E= 4.677479D+00
MO Center= 8.0D-02, 5.5D-03, -2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.244480 6 N s 159 -0.655661 7 N s
114 -0.566851 5 C d -2 103 -0.564028 5 C py
196 0.562285 9 C s 141 -0.555429 6 N d -2
38 -0.540080 2 N px 128 0.535361 6 N s
41 -0.520697 2 N s 155 -0.519324 7 N s
Vector 241 Occ=0.000000D+00 E= 4.692132D+00
MO Center= -2.6D-01, 9.9D-01, 2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.535855 6 N s 159 -4.513922 7 N s
37 -2.195364 2 N s 155 -2.022418 7 N s
192 1.907877 9 C s 104 1.428088 5 C pz
130 -1.410731 6 N py 195 1.412330 9 C pz
128 1.288271 6 N s 103 -1.262103 5 C py
Vector 242 Occ=0.000000D+00 E= 4.729596D+00
MO Center= 6.6D-01, 1.9D-01, -1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.803573 10 O px 132 0.757102 6 N s
212 -0.631930 10 O px 43 -0.558567 2 N py
14 -0.548462 1 O s 263 0.545859 11 N d 2
155 -0.526295 7 N s 258 -0.483893 11 N d 2
259 -0.475981 11 N d -2 37 -0.461766 2 N s
Vector 243 Occ=0.000000D+00 E= 4.793305D+00
MO Center= -1.9D-01, 1.4D-01, 3.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.778651 5 C pz 159 1.766996 7 N s
155 -1.727987 7 N s 192 1.517329 9 C s
37 -1.256335 2 N s 132 -1.218831 6 N s
128 1.160346 6 N s 135 1.137098 6 N pz
68 1.099872 3 O s 14 -1.034056 1 O s
Vector 244 Occ=0.000000D+00 E= 4.816264D+00
MO Center= 3.9D-02, 8.0D-01, -3.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.172146 7 N s 105 -2.115432 5 C s
128 -1.798710 6 N s 132 1.555570 6 N s
131 1.327225 6 N pz 196 1.268677 9 C s
192 -1.143145 9 C s 130 -1.127158 6 N py
108 1.092939 5 C pz 195 -0.959140 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.834240D+00
MO Center= 4.7D-01, -4.3D-01, -5.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.981111 5 C s 41 -2.591103 2 N s
37 -2.115872 2 N s 128 -1.761290 6 N s
104 1.553020 5 C pz 132 1.404504 6 N s
105 1.292634 5 C s 40 1.257512 2 N pz
260 1.136787 11 N d -1 246 -1.071059 11 N s
Vector 246 Occ=0.000000D+00 E= 4.880957D+00
MO Center= 3.9D-01, -4.5D-01, -3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.938089 7 N s 132 -1.764366 6 N s
101 1.705097 5 C s 246 -1.448391 11 N s
135 1.289080 6 N pz 64 1.104471 3 O s
104 -1.080003 5 C pz 249 -0.954256 11 N pz
155 -0.925542 7 N s 134 -0.890218 6 N py
Vector 247 Occ=0.000000D+00 E= 4.906755D+00
MO Center= -1.7D-01, -1.9D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.235532 2 N s 103 1.256906 5 C py
132 -1.242263 6 N s 64 1.050053 3 O s
68 -1.011057 3 O s 104 -0.929464 5 C pz
159 0.890807 7 N s 40 -0.875450 2 N pz
99 0.878608 5 C py 107 0.752571 5 C py
Vector 248 Occ=0.000000D+00 E= 4.989274D+00
MO Center= -5.1D-02, 8.3D-01, -2.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.106569 7 N s 132 5.922724 6 N s
135 -2.379171 6 N pz 131 2.152248 6 N pz
158 2.122120 7 N pz 246 1.972550 11 N s
128 -1.659277 6 N s 101 -1.648444 5 C s
194 1.655027 9 C py 162 -1.590444 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.058469D+00
MO Center= 9.7D-02, 2.7D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.996123 7 N s 104 -2.100968 5 C pz
265 -2.087498 12 H s 128 -1.810883 6 N s
37 1.792231 2 N s 41 1.679579 2 N s
105 1.600457 5 C s 250 -1.605468 11 N s
159 -1.395432 7 N s 196 -1.389494 9 C s
Vector 250 Occ=0.000000D+00 E= 5.089220D+00
MO Center= -2.0D-01, -1.0D+00, 8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.997725 6 N s 10 -1.417249 1 O s
246 1.350691 11 N s 51 1.331622 2 N d -1
43 1.274571 2 N py 118 1.250421 5 C d 2
14 1.244054 1 O s 265 -1.245229 12 H s
39 -1.008543 2 N py 101 -0.950032 5 C s
Vector 251 Occ=0.000000D+00 E= 5.136840D+00
MO Center= 4.9D-01, 5.3D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.290332 7 N s 194 -1.909081 9 C py
157 -1.653769 7 N py 250 -1.610062 11 N s
132 -1.589949 6 N s 174 1.519621 8 H s
206 -1.428052 9 C d -1 101 1.317317 5 C s
245 1.178747 11 N pz 244 -1.069621 11 N py
Vector 252 Occ=0.000000D+00 E= 5.212720D+00
MO Center= -4.1D-01, -8.2D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.145172 7 N s 132 -4.230095 6 N s
135 2.312868 6 N pz 10 1.864954 1 O s
64 1.475583 3 O s 14 -1.407646 1 O s
134 -1.410815 6 N py 162 1.224881 7 N pz
115 1.101795 5 C d -1 100 -1.080224 5 C pz
Vector 253 Occ=0.000000D+00 E= 5.334387D+00
MO Center= -7.2D-02, -1.0D-01, 2.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.296878 2 N s 155 2.028640 7 N s
101 -1.824021 5 C s 104 -1.728545 5 C pz
192 -1.732677 9 C s 10 1.652266 1 O s
41 1.597961 2 N s 14 -1.525221 1 O s
64 -1.502689 3 O s 68 1.398345 3 O s
Vector 254 Occ=0.000000D+00 E= 5.417377D+00
MO Center= 5.6D-02, 5.1D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.772205 7 N s 265 2.635778 12 H s
174 -2.525827 8 H s 250 2.351181 11 N s
128 -2.264567 6 N s 248 1.529665 11 N py
132 -1.468547 6 N s 249 1.457555 11 N pz
247 -1.398012 11 N px 172 -1.374549 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.561425D+00
MO Center= 2.8D-01, -4.7D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.155019 7 N s 246 5.026810 11 N s
132 -4.407607 6 N s 68 -2.273342 3 O s
192 -1.753598 9 C s 161 -1.595296 7 N py
14 1.532248 1 O s 196 -1.465501 9 C s
155 -1.412097 7 N s 116 -1.395003 5 C d 0
Vector 256 Occ=0.000000D+00 E= 5.591932D+00
MO Center= -2.1D-01, 5.8D-01, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.225837 6 N s 246 -1.725829 11 N s
103 -1.414272 5 C py 154 -1.100573 7 N pz
64 -1.082856 3 O s 14 -1.059566 1 O s
159 -0.968611 7 N s 127 -0.957178 6 N pz
192 0.960910 9 C s 10 0.903457 1 O s
Vector 257 Occ=0.000000D+00 E= 5.737455D+00
MO Center= 2.9D-01, -4.3D-01, -2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.776851 6 N s 159 -3.789735 7 N s
219 -3.446158 10 O s 192 2.685117 9 C s
41 -2.101801 2 N s 196 2.009063 9 C s
191 -1.547138 9 C pz 105 -1.499850 5 C s
195 -1.371010 9 C pz 8 -1.334054 1 O py
Vector 258 Occ=0.000000D+00 E= 5.816936D+00
MO Center= 5.3D-01, -9.5D-02, -7.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.772669 10 O s 192 -3.303525 9 C s
159 3.033793 7 N s 132 -2.888619 6 N s
196 -2.541575 9 C s 105 2.369846 5 C s
191 2.356280 9 C pz 195 1.834513 9 C pz
218 1.651260 10 O pz 14 1.490320 1 O s
Vector 259 Occ=0.000000D+00 E= 5.891749D+00
MO Center= -6.3D-01, -1.8D-01, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.231615 5 C pz 41 2.176821 2 N s
219 -2.038627 10 O s 128 -1.989046 6 N s
37 1.919701 2 N s 40 -1.635543 2 N pz
63 -1.564680 3 O pz 36 -1.503312 2 N pz
192 1.442504 9 C s 115 1.392064 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.394607D+00
MO Center= -4.9D-01, -1.1D+00, 1.7D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.613412 1 O d 1 72 -0.605806 3 O d -2
41 -0.567446 2 N s 128 -0.537756 6 N s
196 0.484152 9 C s 108 0.444937 5 C pz
68 0.383231 3 O s 20 -0.370692 1 O d 0
73 -0.354709 3 O d -1 26 -0.350567 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.411183D+00
MO Center= 1.3D+00, 6.9D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.813775 10 O d -2 231 -0.534709 10 O d 2
228 0.512711 10 O d -1 232 -0.434881 10 O d -2
236 0.286586 10 O d 2 233 -0.274494 10 O d -1
205 0.212936 9 C d -2 230 0.174616 10 O d 1
21 0.144176 1 O d 1 209 -0.130963 9 C d 2
Vector 262 Occ=0.000000D+00 E= 6.433143D+00
MO Center= -8.4D-01, -6.5D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.673877 3 O d -2 159 0.506910 7 N s
75 0.489916 3 O d 1 21 0.477868 1 O d 1
74 -0.471760 3 O d 0 10 0.408481 1 O s
41 -0.404716 2 N s 77 -0.391386 3 O d -2
68 0.387983 3 O s 196 0.389575 9 C s
Vector 263 Occ=0.000000D+00 E= 6.469868D+00
MO Center= 1.4D+00, 7.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.693374 9 C s 105 1.558977 5 C s
195 1.545827 9 C pz 219 1.401565 10 O s
155 -1.275136 7 N s 246 -1.032459 11 N s
159 0.983716 7 N s 108 -0.845943 5 C pz
231 -0.843678 10 O d 2 223 0.826067 10 O s
Vector 264 Occ=0.000000D+00 E= 6.491918D+00
MO Center= -7.4D-01, -8.4D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.696528 2 N s 74 -0.614245 3 O d 0
103 0.540110 5 C py 21 -0.535415 1 O d 1
75 0.511531 3 O d 1 132 -0.488981 6 N s
38 0.456527 2 N px 79 0.406805 3 O d 0
20 0.356922 1 O d 0 26 0.346053 1 O d 1
Vector 265 Occ=0.000000D+00 E= 6.549177D+00
MO Center= -3.8D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.100450 11 N s 37 1.039125 2 N s
41 0.964487 2 N s 19 -0.921709 1 O d -1
192 0.817336 9 C s 250 -0.798315 11 N s
104 -0.784457 5 C pz 40 -0.667829 2 N pz
24 0.629398 1 O d -1 105 -0.624668 5 C s
Vector 266 Occ=0.000000D+00 E= 6.591902D+00
MO Center= -1.6D-01, -1.9D+00, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.270235 1 O s 14 1.153587 1 O s
11 -0.897863 1 O px 275 -0.805142 13 H s
37 -0.673422 2 N s 250 -0.672548 11 N s
246 -0.647678 11 N s 39 0.610674 2 N py
101 0.589081 5 C s 20 0.583868 1 O d 0
Vector 267 Occ=0.000000D+00 E= 6.676676D+00
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.864237 10 O d 0 234 -0.666963 10 O d 0
230 -0.577171 10 O d 1 220 -0.502119 10 O px
207 -0.463942 9 C d 0 235 0.442989 10 O d 1
231 -0.426516 10 O d 2 236 0.326871 10 O d 2
208 0.325052 9 C d 1 222 -0.306885 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.725244D+00
MO Center= -4.6D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.672929 7 N s 64 -1.346470 3 O s
40 1.298609 2 N pz 14 1.218873 1 O s
68 -1.202861 3 O s 103 -1.195178 5 C py
101 1.171360 5 C s 132 -1.158171 6 N s
10 1.057804 1 O s 66 0.951934 3 O py
Vector 269 Occ=0.000000D+00 E= 6.770053D+00
MO Center= -6.5D-01, -1.0D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.855820 2 N s 64 -2.442887 3 O s
10 -2.179304 1 O s 68 -1.481703 3 O s
66 1.373634 3 O py 83 1.306114 4 H s
196 1.244139 9 C s 105 -0.876512 5 C s
275 0.877509 13 H s 11 0.845682 1 O px
Vector 270 Occ=0.000000D+00 E= 6.813382D+00
MO Center= -7.9D-01, -7.3D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.382803 1 O s 39 2.101684 2 N py
68 -1.927057 3 O s 10 1.709819 1 O s
64 -1.629370 3 O s 43 1.394531 2 N py
132 1.156316 6 N s 159 -1.125381 7 N s
104 -0.943618 5 C pz 103 -0.860385 5 C py
Vector 271 Occ=0.000000D+00 E= 6.852753D+00
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.571038 9 C s 219 -2.580699 10 O s
132 2.220381 6 N s 159 -2.016432 7 N s
223 -1.698586 10 O s 222 -1.540330 10 O pz
196 1.269041 9 C s 250 -1.049185 11 N s
246 -1.018637 11 N s 230 0.876314 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.897204D+00
MO Center= 1.4D+00, 7.7D-01, -2.7D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.320669 9 C d -1 221 1.059388 10 O py
228 -0.984164 10 O d -1 233 0.959095 10 O d -1
246 0.799473 11 N s 248 0.786887 11 N py
205 -0.615656 9 C d -2 192 -0.575849 9 C s
155 -0.538599 7 N s 157 0.526377 7 N py
Vector 273 Occ=0.000000D+00 E= 7.005103D+00
MO Center= -9.8D-01, -3.9D-01, 2.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.331365 3 O s 83 2.082791 4 H s
67 -1.801839 3 O pz 14 -1.423455 1 O s
39 -1.368298 2 N py 43 -1.113730 2 N py
78 1.048129 3 O d -1 64 -1.014474 3 O s
73 -0.983314 3 O d -1 44 -0.898232 2 N pz
Vector 274 Occ=0.000000D+00 E= 7.026303D+00
MO Center= -2.1D-01, -1.8D+00, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.421395 2 N s 275 -1.739239 13 H s
12 -1.676825 1 O py 14 -1.619495 1 O s
159 1.089589 7 N s 23 0.912739 1 O d -2
18 -0.889185 1 O d -2 192 0.844942 9 C s
10 0.799927 1 O s 246 -0.780058 11 N s
Vector 275 Occ=0.000000D+00 E= 2.352844D+01
MO Center= 1.1D-01, 4.6D-02, -1.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.032722 5 C s 92 -1.836934 5 C s
101 -1.646794 5 C s 246 1.263006 11 N s
192 -1.199964 9 C s 37 1.027839 2 N s
184 0.985026 9 C s 183 -0.890253 9 C s
97 -0.875329 5 C s 219 0.868300 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372746D+01
MO Center= 6.7D-01, 4.8D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.053302 9 C s 183 -1.840908 9 C s
219 1.740150 10 O s 192 -1.243412 9 C s
196 1.103939 9 C s 188 -1.066217 9 C s
105 -1.049418 5 C s 93 -0.995940 5 C s
195 0.937931 9 C pz 92 0.892526 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498642D+01
MO Center= -2.1D-01, 6.4D-01, 9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.507227 5 C s 147 -1.373331 7 N s
29 -1.311957 2 N s 146 1.292193 7 N s
28 1.231723 2 N s 120 -1.145453 6 N s
119 1.078360 6 N s 128 -0.852518 6 N s
250 -0.853575 11 N s 192 0.784683 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517006D+01
MO Center= -2.4D-01, 2.3D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.713249 2 N s 28 1.599513 2 N s
147 1.420441 7 N s 146 -1.329177 7 N s
192 -0.623449 9 C s 250 0.601053 11 N s
41 -0.591064 2 N s 104 0.578058 5 C pz
33 0.502089 2 N s 37 -0.486923 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520350D+01
MO Center= 3.2D-02, 5.1D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.383879 6 N s 238 -1.355257 11 N s
119 1.294619 6 N s 237 1.269713 11 N s
147 0.971205 7 N s 146 -0.908077 7 N s
159 -0.902017 7 N s 128 -0.864685 6 N s
29 0.766152 2 N s 103 0.728873 5 C py
Vector 280 Occ=0.000000D+00 E= 3.529111D+01
MO Center= 2.2D-01, 3.1D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.729389 11 N s 237 1.615905 11 N s
120 1.363009 6 N s 119 -1.271714 6 N s
246 -1.085079 11 N s 128 0.927113 6 N s
195 0.661587 9 C pz 103 -0.641359 5 C py
147 -0.644064 7 N s 146 0.600648 7 N s
Vector 281 Occ=0.000000D+00 E= 4.953124D+01
MO Center= -2.6D-01, -1.7D+00, 1.5D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.120322 1 O s 41 -2.113896 2 N s
1 2.028324 1 O s 14 1.065610 1 O s
56 -1.012609 3 O s 55 0.968746 3 O s
10 -0.775865 1 O s 68 0.747398 3 O s
108 0.521939 5 C pz 196 0.503324 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956281D+01
MO Center= -8.6D-01, -5.4D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.104739 3 O s 55 2.011987 3 O s
68 1.278087 3 O s 2 1.006665 1 O s
64 -0.968352 3 O s 1 -0.962236 1 O s
41 -0.768272 2 N s 14 -0.623429 1 O s
132 0.608148 6 N s 44 -0.565480 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967039D+01
MO Center= 1.3D+00, 7.5D-01, -2.6D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334883 10 O s 210 2.230472 10 O s
195 -0.773618 9 C pz 219 -0.709762 10 O s
128 -0.518297 6 N s 223 -0.464705 10 O s
105 -0.458490 5 C s 215 0.423343 10 O s
155 0.406034 7 N s 193 0.398717 9 C px
center of mass
--------------
x = 0.12784884 y = 0.04906187 z = -0.04050697
moments of inertia (a.u.)
------------------
1780.003989361894 -90.299579878895 503.749636024356
-90.299579878895 1409.288429940760 479.062406515557
503.749636024356 479.062406515557 887.019595162704
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.793148 -4.079433 -4.079433 7.365719
1 0 1 0 -0.698610 -0.890859 -0.890859 1.083108
1 0 0 1 0.760351 0.801603 0.801603 -0.842854
2 2 0 0 -29.037358 -82.863271 -82.863271 136.689184
2 1 1 0 3.998532 -22.237421 -22.237421 48.473373
2 1 0 1 -7.745466 127.427880 127.427880 -262.601227
2 0 2 0 -10.449850 -177.551505 -177.551505 344.653160
2 0 1 1 -11.777458 120.660829 120.660829 -253.099116
2 0 0 2 -17.129595 -307.487157 -307.487157 597.844720
Line search:
step= 1.00 grad=-2.5D-04 hess= 4.8D-05 energy= -522.553623 mode=downhill
new step= 2.62 predicted energy= -522.553749
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 8
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.06089845 -2.08123584 1.36763143
2 N 7.0000 -0.47882619 -0.80929671 1.26901341
3 O 8.0000 -1.09722300 -0.21084070 2.29979546
4 H 1.0000 -1.32704754 -0.89446458 2.96630567
5 C 6.0000 -0.08316365 -0.09250212 0.24206414
6 N 7.0000 -0.42880597 1.27280678 0.16816186
7 N 7.0000 0.05657237 1.68998505 -0.89097471
8 H 1.0000 -0.07848129 2.67379897 -1.17598236
9 C 6.0000 0.83275248 0.62531138 -1.68193756
10 O 8.0000 1.38525039 0.78725778 -2.69413047
11 N 7.0000 0.64788315 -0.47118763 -0.81865822
12 H 1.0000 1.09069791 -1.37507757 -0.97800581
13 H 1.0000 -0.80755256 -2.69953792 1.18829908
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 468.6444345854
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
7.1241620666 1.2078691773 -1.4351642179
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 1882.1
Time prior to 1st pass: 1882.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5524932322 -9.91D+02 7.67D-04 7.60D-03 1895.5
d= 0,ls=0.0,diis 2 -522.5537249660 -1.23D-03 6.54D-05 1.40D-04 1909.0
d= 0,ls=0.0,diis 3 -522.5537161997 8.77D-06 3.70D-05 2.97D-04 1922.1
d= 0,ls=0.0,diis 4 -522.5537436936 -2.75D-05 1.33D-05 2.46D-05 1935.7
d= 0,ls=0.0,diis 5 -522.5537453715 -1.68D-06 7.31D-06 9.66D-06 1949.2
d= 0,ls=0.0,diis 6 -522.5537464335 -1.06D-06 2.34D-06 7.18D-07 1962.7
d= 0,ls=0.0,diis 7 -522.5537464854 -5.18D-08 1.04D-06 2.15D-07 1975.7
Total DFT energy = -522.553746485357
One electron energy = -1614.542680547302
Coulomb energy = 688.437241152909
Exchange-Corr. energy = -65.092741676331
Nuclear repulsion energy = 468.644434585367
Numeric. integr. density = 66.000008024646
Total iterative time = 93.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962200D+01
MO Center= -6.1D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551334 1 O s 2 0.469657 1 O s
41 -0.030042 2 N s 14 0.027210 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961907D+01
MO Center= -1.1D+00, -2.1D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551330 3 O s 56 0.469648 3 O s
68 0.030551 3 O s 41 -0.029433 2 N s
Vector 3 Occ=2.000000D+00 E=-1.954030D+01
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551287 10 O s 211 0.469649 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495250D+01
MO Center= -4.8D-01, -8.1D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557515 2 N s 29 0.465562 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487811D+01
MO Center= 5.6D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557315 7 N s 147 0.465639 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485514D+01
MO Center= -4.3D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557326 6 N s 120 0.465694 6 N s
128 -0.031690 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480165D+01
MO Center= 6.5D-01, -4.7D-01, -8.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557362 11 N s 238 0.465519 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075233D+01
MO Center= -8.3D-02, -9.3D-02, 2.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563006 5 C s 93 0.462920 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073643D+01
MO Center= 8.3D-01, 6.3D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563079 9 C s 184 0.462873 9 C s
Vector 10 Occ=2.000000D+00 E=-1.628395D+00
MO Center= -5.1D-01, -9.6D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.361749 2 N s 6 0.277977 1 O s
60 0.264217 3 O s 41 0.247604 2 N s
10 0.215012 1 O s 64 0.208060 3 O s
68 -0.175133 3 O s 37 0.171116 2 N s
29 -0.129428 2 N s 14 -0.120681 1 O s
Vector 11 Occ=2.000000D+00 E=-1.569518D+00
MO Center= -1.1D-02, 1.0D+00, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330028 7 N s 124 0.311013 6 N s
128 0.175500 6 N s 155 0.174975 7 N s
188 0.132681 9 C s 97 0.127907 5 C s
242 0.124319 11 N s 246 0.120275 11 N s
147 -0.119516 7 N s 120 -0.112992 6 N s
Vector 12 Occ=2.000000D+00 E=-1.492734D+00
MO Center= -5.2D-01, -1.0D+00, 1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.375071 3 O s 6 0.361436 1 O s
64 -0.309474 3 O s 10 0.303652 1 O s
68 0.192673 3 O s 14 -0.148489 1 O s
56 0.129073 3 O s 2 -0.124680 1 O s
35 -0.114188 2 N py 215 0.108736 10 O s
Vector 13 Occ=2.000000D+00 E=-1.486320D+00
MO Center= 9.9D-01, 6.6D-01, -1.9D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.452061 10 O s 219 0.314026 10 O s
188 0.258321 9 C s 211 -0.157093 10 O s
124 -0.115088 6 N s 60 0.105710 3 O s
218 0.103019 10 O pz 184 -0.097957 9 C s
210 -0.098286 10 O s 64 0.092369 3 O s
Vector 14 Occ=2.000000D+00 E=-1.402124D+00
MO Center= 3.0D-01, -4.5D-02, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.378919 11 N s 246 0.253392 11 N s
97 0.240810 5 C s 151 -0.200061 7 N s
238 -0.138832 11 N s 6 -0.119314 1 O s
124 -0.106335 6 N s 10 -0.101723 1 O s
215 -0.096855 10 O s 93 -0.090042 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320363D+00
MO Center= -1.9D-01, -3.9D-01, 5.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.251483 2 N s 242 -0.214518 11 N s
97 0.212029 5 C s 37 0.210429 2 N s
60 -0.198715 3 O s 246 -0.184897 11 N s
64 -0.170201 3 O s 6 -0.168123 1 O s
10 -0.143221 1 O s 41 -0.141435 2 N s
Vector 16 Occ=2.000000D+00 E=-1.215215D+00
MO Center= -9.3D-02, 8.3D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308089 7 N s 124 -0.266233 6 N s
155 0.267112 7 N s 128 -0.257398 6 N s
33 0.191570 2 N s 37 0.138527 2 N s
41 -0.130714 2 N s 99 -0.129864 5 C py
196 0.128109 9 C s 6 -0.121477 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110539D+00
MO Center= 2.9D-01, 4.8D-01, -6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.368255 7 N s 132 -0.294031 6 N s
188 -0.221811 9 C s 196 -0.192363 9 C s
242 0.152603 11 N s 244 -0.150048 11 N py
154 0.141100 7 N pz 105 0.131846 5 C s
126 0.131952 6 N py 192 -0.130756 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085936D+00
MO Center= -1.6D-01, -3.2D-01, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235796 5 C s 33 -0.177527 2 N s
36 -0.147177 2 N pz 8 -0.138994 1 O py
60 0.137305 3 O s 37 -0.135832 2 N s
245 0.132014 11 N pz 64 0.128680 3 O s
63 0.120242 3 O pz 101 0.113920 5 C s
Vector 19 Occ=2.000000D+00 E=-1.063332D+00
MO Center= -2.2D-01, -9.9D-01, 8.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.217364 1 O py 35 -0.188103 2 N py
4 0.145401 1 O py 63 0.141147 3 O pz
159 -0.135488 7 N s 12 0.126675 1 O py
31 -0.123531 2 N py 275 -0.111698 13 H s
34 0.107588 2 N px 245 0.099756 11 N pz
Vector 20 Occ=2.000000D+00 E=-1.010495D+00
MO Center= -1.9D-01, -3.0D-01, 6.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.200887 2 N pz 63 -0.188869 3 O pz
245 0.180812 11 N pz 100 -0.171484 5 C pz
188 -0.157308 9 C s 132 0.152397 6 N s
159 -0.143333 7 N s 32 0.134030 2 N pz
59 -0.126308 3 O pz 241 0.121295 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.857398D-01
MO Center= -1.4D-01, 5.0D-01, 5.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.177818 6 N pz 153 0.170943 7 N py
99 0.158915 5 C py 154 -0.137012 7 N pz
128 0.135685 6 N s 174 0.131468 8 H s
126 -0.129571 6 N py 123 0.122290 6 N pz
149 0.119165 7 N py 95 0.109891 5 C py
Vector 22 Occ=2.000000D+00 E=-9.631135D-01
MO Center= -2.6D-01, -2.1D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.178955 2 N px 159 0.169151 7 N s
10 0.149265 1 O s 35 0.145704 2 N py
98 0.135291 5 C px 7 0.121665 1 O px
37 -0.120087 2 N s 125 0.118504 6 N px
30 0.117896 2 N px 38 0.116961 2 N px
Vector 23 Occ=2.000000D+00 E=-9.429770D-01
MO Center= 5.6D-01, 2.3D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259126 11 N py 159 0.214310 7 N s
153 0.194542 7 N py 265 -0.188234 12 H s
190 -0.184185 9 C py 240 0.176504 11 N py
132 -0.158979 6 N s 264 -0.132607 12 H s
149 0.129566 7 N py 186 -0.125637 9 C py
Vector 24 Occ=2.000000D+00 E=-9.170530D-01
MO Center= -1.7D-02, 2.7D-01, 2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186093 7 N px 10 -0.159483 1 O s
159 -0.158402 7 N s 7 -0.149826 1 O px
125 0.149392 6 N px 156 0.130267 7 N px
148 0.120354 7 N px 6 -0.109981 1 O s
189 0.107281 9 C px 11 -0.105657 1 O px
Vector 25 Occ=2.000000D+00 E=-8.591442D-01
MO Center= -7.9D-01, -4.7D-01, 1.8D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.308173 7 N s 132 -0.282162 6 N s
64 0.279946 3 O s 62 0.268551 3 O py
60 0.190840 3 O s 66 0.189836 3 O py
58 0.187279 3 O py 83 -0.142350 4 H s
9 -0.125479 1 O pz 63 -0.123018 3 O pz
Vector 26 Occ=2.000000D+00 E=-8.550341D-01
MO Center= 1.3D+00, 7.5D-01, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.431117 10 O s 215 0.293463 10 O s
218 -0.287123 10 O pz 188 -0.220818 9 C s
214 -0.207687 10 O pz 192 -0.180229 9 C s
216 0.169033 10 O px 191 0.167520 9 C pz
222 -0.148898 10 O pz 212 0.121749 10 O px
Vector 27 Occ=2.000000D+00 E=-8.199949D-01
MO Center= 4.6D-01, 2.2D-01, -7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.182458 9 C px 216 0.180689 10 O px
7 0.140618 1 O px 220 0.140212 10 O px
10 0.123407 1 O s 185 0.122281 9 C px
212 0.121330 10 O px 218 0.120684 10 O pz
243 0.120616 11 N px 125 -0.119774 6 N px
Vector 28 Occ=2.000000D+00 E=-8.162896D-01
MO Center= -1.6D-01, -6.5D-01, 8.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.246063 1 O px 10 0.208264 1 O s
11 0.183860 1 O px 3 0.170413 1 O px
62 -0.141667 3 O py 6 0.134374 1 O s
61 -0.128723 3 O px 152 0.123568 7 N px
125 0.111625 6 N px 34 -0.108421 2 N px
Vector 29 Occ=2.000000D+00 E=-7.884331D-01
MO Center= -6.1D-02, 1.1D+00, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.392765 6 N s 124 0.228124 6 N s
126 0.205358 6 N py 217 0.174417 10 O py
127 0.169955 6 N pz 125 -0.164713 6 N px
155 -0.155172 7 N s 130 0.151589 6 N py
122 0.139606 6 N py 221 0.131556 10 O py
Vector 30 Occ=2.000000D+00 E=-7.753429D-01
MO Center= 1.9D-01, 2.7D-02, -2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.173354 11 N px 61 0.172111 3 O px
98 -0.168037 5 C px 216 0.157523 10 O px
65 0.149713 3 O px 247 -0.137639 11 N px
102 -0.121133 5 C px 220 0.119267 10 O px
57 0.116811 3 O px 239 -0.112801 11 N px
Vector 31 Occ=2.000000D+00 E=-7.675768D-01
MO Center= -3.2D-01, -1.5D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.381200 1 O pz 13 0.340208 1 O pz
5 0.261900 1 O pz 132 -0.200086 6 N s
159 0.194477 7 N s 61 -0.163114 3 O px
62 0.147089 3 O py 65 -0.135768 3 O px
196 -0.134031 9 C s 41 0.125592 2 N s
Vector 32 Occ=2.000000D+00 E=-7.036847D-01
MO Center= 9.0D-01, 8.4D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355046 10 O py 221 0.287196 10 O py
213 0.244287 10 O py 159 -0.194594 7 N s
128 -0.166159 6 N s 41 0.138460 2 N s
216 -0.119415 10 O px 127 -0.113022 6 N pz
154 0.105549 7 N pz 134 0.101794 6 N py
Vector 33 Occ=2.000000D+00 E=-6.761598D-01
MO Center= -5.3D-02, -2.7D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.223768 3 O px 65 0.206935 3 O px
34 -0.193597 2 N px 243 0.187052 11 N px
247 0.169689 11 N px 38 -0.165400 2 N px
57 0.153505 3 O px 216 -0.144553 10 O px
30 -0.127434 2 N px 239 0.123322 11 N px
Vector 34 Occ=0.000000D+00 E=-5.670179D-01
MO Center= -1.5D-01, 7.0D-01, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235555 6 N px 156 -0.231406 7 N px
125 0.229483 6 N px 152 -0.219200 7 N px
34 -0.201074 2 N px 38 -0.186884 2 N px
121 0.150924 6 N px 148 -0.143016 7 N px
131 0.133491 6 N pz 158 -0.133066 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.081498D-01
MO Center= -1.1D-01, 2.5D-01, 6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.411416 5 C px 98 0.301616 5 C px
129 -0.284832 6 N px 104 0.255301 5 C pz
38 -0.252779 2 N px 41 0.233124 2 N s
125 -0.220240 6 N px 34 -0.192250 2 N px
94 0.191005 5 C px 156 0.177036 7 N px
Vector 36 Occ=0.000000D+00 E=-3.697572D-01
MO Center= 7.6D-01, 4.7D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.491157 9 C px 189 0.326667 9 C px
195 0.267419 9 C pz 247 -0.249779 11 N px
220 -0.247589 10 O px 216 -0.211725 10 O px
185 0.208798 9 C px 102 0.200511 5 C px
191 0.184919 9 C pz 243 -0.168617 11 N px
Vector 37 Occ=0.000000D+00 E=-3.587011D-01
MO Center= -5.5D-01, -1.7D+00, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.121919 2 N s 14 -0.813089 1 O s
10 -0.592301 1 O s 37 0.533888 2 N s
276 0.499852 13 H s 6 -0.268456 1 O s
43 -0.244720 2 N py 39 -0.237795 2 N py
11 0.229739 1 O px 132 -0.220634 6 N s
Vector 38 Occ=0.000000D+00 E=-3.439543D-01
MO Center= -5.8D-01, -4.2D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.778915 3 O s 132 0.660581 6 N s
41 -0.479718 2 N s 84 -0.481726 4 H s
64 0.476390 3 O s 128 0.384556 6 N s
103 -0.284489 5 C py 43 -0.271987 2 N py
60 0.254453 3 O s 159 -0.239298 7 N s
Vector 39 Occ=0.000000D+00 E=-3.257754D-01
MO Center= 2.9D-01, 1.4D-01, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.808878 9 C s 41 0.800925 2 N s
132 0.599054 6 N s 37 0.588703 2 N s
155 0.546627 7 N s 246 0.532301 11 N s
192 -0.491358 9 C s 14 -0.376457 1 O s
266 -0.376255 12 H s 162 -0.361803 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.123087D-01
MO Center= -6.5D-01, -5.8D-01, 8.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.889234 2 N s 37 0.794069 2 N s
132 -0.708493 6 N s 105 -0.598398 5 C s
84 -0.490625 4 H s 175 0.416711 8 H s
155 -0.405576 7 N s 276 -0.353827 13 H s
250 -0.347348 11 N s 43 0.338738 2 N py
Vector 41 Occ=0.000000D+00 E=-2.926596D-01
MO Center= -2.1D-01, 9.4D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.304234 7 N s 132 1.195073 6 N s
175 0.704980 8 H s 105 -0.675098 5 C s
84 0.597456 4 H s 68 -0.456430 3 O s
41 -0.381872 2 N s 44 0.374162 2 N pz
155 -0.358524 7 N s 176 0.354097 8 H s
Vector 42 Occ=0.000000D+00 E=-2.812629D-01
MO Center= 1.5D-01, -2.0D-01, -3.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.944788 5 C s 159 0.867926 7 N s
132 -0.812016 6 N s 266 -0.618095 12 H s
196 0.537595 9 C s 192 -0.511917 9 C s
44 -0.408797 2 N pz 14 -0.362757 1 O s
68 0.359700 3 O s 101 -0.313608 5 C s
Vector 43 Occ=0.000000D+00 E=-2.622312D-01
MO Center= -1.6D-01, -1.1D+00, 7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.816717 6 N s 196 -0.805178 9 C s
84 0.697137 4 H s 276 -0.640025 13 H s
68 -0.522479 3 O s 14 0.461228 1 O s
266 0.452435 12 H s 106 0.446073 5 C px
267 0.432173 12 H s 85 0.415099 4 H s
Vector 44 Occ=0.000000D+00 E=-2.440072D-01
MO Center= 2.3D-01, 1.6D-01, -7.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.588554 9 C s 132 -1.000902 6 N s
105 -0.906017 5 C s 192 0.835034 9 C s
108 0.638666 5 C pz 162 0.607246 7 N pz
253 0.596471 11 N pz 250 0.585560 11 N s
41 -0.521377 2 N s 159 0.468645 7 N s
Vector 45 Occ=0.000000D+00 E=-2.377459D-01
MO Center= 1.6D-01, 5.7D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.191543 9 C s 105 -0.941015 5 C s
68 -0.774919 3 O s 108 -0.769696 5 C pz
192 0.716779 9 C s 14 0.648895 1 O s
41 0.488346 2 N s 84 0.451973 4 H s
276 -0.428895 13 H s 43 0.393559 2 N py
Vector 46 Occ=0.000000D+00 E=-2.283912D-01
MO Center= 2.3D-01, 2.9D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.479432 6 N s 41 1.088498 2 N s
108 -1.023872 5 C pz 106 0.905487 5 C px
276 0.894654 13 H s 159 -0.838523 7 N s
162 -0.655728 7 N pz 223 -0.538909 10 O s
196 -0.535061 9 C s 14 -0.520393 1 O s
Vector 47 Occ=0.000000D+00 E=-2.124342D-01
MO Center= 1.2D-01, -3.7D-01, -7.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.784649 2 N s 107 1.808165 5 C py
14 -1.145554 1 O s 101 1.098748 5 C s
196 -1.070853 9 C s 159 -1.014567 7 N s
108 -0.847557 5 C pz 135 -0.819098 6 N pz
134 0.792821 6 N py 68 -0.683326 3 O s
Vector 48 Occ=0.000000D+00 E=-1.923870D-01
MO Center= -5.2D-01, -4.9D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.023305 6 N s 159 -6.872258 7 N s
162 -2.336215 7 N pz 135 -1.960252 6 N pz
107 -1.526448 5 C py 105 1.394077 5 C s
108 1.203145 5 C pz 161 1.018064 7 N py
133 1.001250 6 N px 160 0.953789 7 N px
Vector 49 Occ=0.000000D+00 E=-1.899234D-01
MO Center= 3.8D-01, 5.8D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.305867 6 N s 159 -1.904385 7 N s
14 -1.095726 1 O s 162 -0.769642 7 N pz
106 0.683626 5 C px 252 0.680480 11 N py
43 -0.658526 2 N py 197 -0.648455 9 C px
135 -0.541096 6 N pz 107 -0.525117 5 C py
Vector 50 Occ=0.000000D+00 E=-1.815269D-01
MO Center= -7.9D-02, 2.4D-02, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.690636 6 N s 159 -2.210178 7 N s
105 1.221284 5 C s 253 -1.176007 11 N pz
107 -1.032212 5 C py 161 0.800475 7 N py
276 -0.739041 13 H s 106 0.730124 5 C px
250 -0.699571 11 N s 160 0.668055 7 N px
Vector 51 Occ=0.000000D+00 E=-1.737293D-01
MO Center= 3.7D-02, 5.6D-01, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.660507 6 N s 159 -2.397651 7 N s
108 -2.103748 5 C pz 41 1.786939 2 N s
68 -1.597409 3 O s 250 -1.510385 11 N s
199 1.023097 9 C pz 84 0.929363 4 H s
161 0.910275 7 N py 44 0.899903 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.604104D-01
MO Center= 7.6D-01, 3.0D-02, -1.3D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.845359 9 C s 41 -3.130175 2 N s
108 1.939944 5 C pz 198 -1.771118 9 C py
68 1.358294 3 O s 101 -1.206805 5 C s
252 1.182980 11 N py 132 -1.047945 6 N s
161 0.929039 7 N py 199 0.852806 9 C pz
Vector 53 Occ=0.000000D+00 E=-1.561795D-01
MO Center= -4.0D-01, -4.9D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.485822 2 N s 108 -3.062812 5 C pz
68 -3.034686 3 O s 159 2.650806 7 N s
196 -2.267078 9 C s 106 2.029703 5 C px
44 1.532217 2 N pz 14 -1.387257 1 O s
267 -1.251667 12 H s 132 -1.240289 6 N s
Vector 54 Occ=0.000000D+00 E=-1.521327D-01
MO Center= 7.7D-02, -4.9D-01, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.005682 9 C s 252 -1.916218 11 N py
108 1.497151 5 C pz 107 1.212609 5 C py
14 -1.097284 1 O s 43 -0.984984 2 N py
250 -0.921026 11 N s 197 -0.904317 9 C px
276 0.852179 13 H s 161 -0.680792 7 N py
Vector 55 Occ=0.000000D+00 E=-1.414754D-01
MO Center= -4.4D-01, -1.5D-01, 1.3D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.556690 2 N s 44 2.153532 2 N pz
196 -2.092674 9 C s 68 -1.838006 3 O s
105 1.592742 5 C s 199 -1.582582 9 C pz
43 -1.388164 2 N py 85 -1.281812 4 H s
250 1.134506 11 N s 14 -1.045990 1 O s
Vector 56 Occ=0.000000D+00 E=-1.306240D-01
MO Center= -3.3D-01, -3.4D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.480276 7 N s 132 -5.712108 6 N s
68 2.735741 3 O s 107 -2.386227 5 C py
135 2.117299 6 N pz 41 -2.035628 2 N s
42 1.981657 2 N px 162 1.963540 7 N pz
161 -1.833865 7 N py 44 -1.785490 2 N pz
Vector 57 Occ=0.000000D+00 E=-1.211918D-01
MO Center= -2.6D-01, 9.4D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.886803 8 H s 42 1.773576 2 N px
134 -1.730282 6 N py 161 1.624588 7 N py
107 1.598561 5 C py 132 1.374482 6 N s
106 -1.263246 5 C px 43 -1.177838 2 N py
41 1.042471 2 N s 68 1.024562 3 O s
Vector 58 Occ=0.000000D+00 E=-1.193576D-01
MO Center= 2.1D-01, -8.4D-01, 8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.693573 9 C s 250 -2.993124 11 N s
267 -2.555442 12 H s 107 -1.637756 5 C py
105 -1.619465 5 C s 68 1.386078 3 O s
162 1.246477 7 N pz 198 -1.231564 9 C py
84 -1.082975 4 H s 85 1.009862 4 H s
Vector 59 Occ=0.000000D+00 E=-1.115341D-01
MO Center= 5.3D-01, 4.8D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.808162 5 C s 196 -5.287229 9 C s
108 -3.836135 5 C pz 199 -2.491574 9 C pz
43 2.476791 2 N py 14 2.384033 1 O s
197 2.175841 9 C px 106 2.011941 5 C px
250 -1.916572 11 N s 267 -1.683361 12 H s
Vector 60 Occ=0.000000D+00 E=-1.091652D-01
MO Center= 2.4D-01, 1.7D-01, -3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.213899 5 C s 267 -2.743937 12 H s
108 -2.378706 5 C pz 132 -1.929062 6 N s
250 1.723451 11 N s 14 1.637364 1 O s
134 1.606997 6 N py 43 1.598915 2 N py
106 1.568863 5 C px 68 -1.340430 3 O s
Vector 61 Occ=0.000000D+00 E=-1.041158D-01
MO Center= -6.1D-02, 2.8D-01, -4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.818170 9 C s 159 8.159741 7 N s
132 -6.626324 6 N s 108 -5.407808 5 C pz
41 4.916548 2 N s 105 4.451348 5 C s
199 -4.221247 9 C pz 107 2.659998 5 C py
106 2.490483 5 C px 162 2.493982 7 N pz
Vector 62 Occ=0.000000D+00 E=-9.995282D-02
MO Center= -2.3D-01, 6.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.232564 5 C s 196 -4.306371 9 C s
250 -2.499334 11 N s 199 -2.364466 9 C pz
108 -1.952046 5 C pz 132 -1.441790 6 N s
41 -1.427900 2 N s 107 1.403323 5 C py
197 1.376839 9 C px 159 1.240677 7 N s
Vector 63 Occ=0.000000D+00 E=-8.944398D-02
MO Center= -1.4D-01, 8.3D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.232705 9 C s 105 -7.479132 5 C s
107 -4.487882 5 C py 108 4.416028 5 C pz
132 -4.392612 6 N s 159 3.971926 7 N s
41 -3.447834 2 N s 199 3.198828 9 C pz
135 3.048947 6 N pz 160 -3.059919 7 N px
Vector 64 Occ=0.000000D+00 E=-8.182465D-02
MO Center= -7.0D-01, -9.8D-01, 8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.913034 6 N s 107 5.317805 5 C py
43 -4.871675 2 N py 41 4.637978 2 N s
159 -4.483159 7 N s 196 -4.003653 9 C s
162 -3.105112 7 N pz 250 3.032187 11 N s
14 -2.626610 1 O s 252 -2.008614 11 N py
Vector 65 Occ=0.000000D+00 E=-7.507852D-02
MO Center= -9.8D-02, -1.3D-01, 4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.355965 6 N s 159 -4.128390 7 N s
43 -3.706412 2 N py 196 -2.997306 9 C s
14 -2.682789 1 O s 108 -2.558952 5 C pz
106 -2.543667 5 C px 162 -1.891387 7 N pz
133 1.782388 6 N px 251 1.657426 11 N px
Vector 66 Occ=0.000000D+00 E=-6.135246D-02
MO Center= 4.4D-01, -8.8D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.273061 7 N s 132 -6.398149 6 N s
105 -6.162423 5 C s 135 3.876982 6 N pz
196 3.617051 9 C s 108 3.156734 5 C pz
107 -2.793302 5 C py 267 -2.347527 12 H s
134 -2.327902 6 N py 68 2.227105 3 O s
Vector 67 Occ=0.000000D+00 E=-5.581295D-02
MO Center= 1.2D-01, -2.8D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -8.839290 9 C s 41 8.775084 2 N s
159 7.792052 7 N s 250 7.557968 11 N s
105 -6.552621 5 C s 101 -3.166996 5 C s
132 -2.902646 6 N s 68 -2.808216 3 O s
43 2.312657 2 N py 108 -2.231420 5 C pz
Vector 68 Occ=0.000000D+00 E=-5.290138D-02
MO Center= 4.9D-01, -7.3D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.021045 5 C s 159 -6.347453 7 N s
196 -6.155345 9 C s 132 5.763967 6 N s
44 -5.053075 2 N pz 253 -4.846796 11 N pz
41 -4.271003 2 N s 68 3.807344 3 O s
43 -2.609939 2 N py 252 2.322471 11 N py
Vector 69 Occ=0.000000D+00 E=-4.398672D-02
MO Center= 1.7D-01, 1.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.392859 5 C s 41 -5.141114 2 N s
196 -4.561565 9 C s 161 3.289717 7 N py
132 3.012717 6 N s 175 -2.898601 8 H s
159 2.872718 7 N s 253 -2.668840 11 N pz
68 2.348732 3 O s 251 2.277676 11 N px
Vector 70 Occ=0.000000D+00 E=-3.551912D-02
MO Center= -4.8D-01, -1.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.366327 7 N s 132 -8.030123 6 N s
105 -5.730969 5 C s 196 5.194111 9 C s
44 -3.575745 2 N pz 133 -3.294750 6 N px
162 3.071796 7 N pz 135 3.027879 6 N pz
134 -2.866813 6 N py 250 -2.660814 11 N s
Vector 71 Occ=0.000000D+00 E=-3.400589D-02
MO Center= -2.8D-01, -2.2D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.180780 7 N s 132 -8.947452 6 N s
105 6.156744 5 C s 135 4.629842 6 N pz
196 -4.565203 9 C s 43 -4.009990 2 N py
134 -3.252344 6 N py 250 -2.808389 11 N s
14 -2.546963 1 O s 253 -2.430109 11 N pz
Vector 72 Occ=0.000000D+00 E=-2.519699D-02
MO Center= 6.2D-02, -1.6D-01, 7.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.462182 2 N s 250 -9.494098 11 N s
105 -8.353813 5 C s 196 5.335841 9 C s
44 -5.237883 2 N pz 108 -4.581391 5 C pz
14 -3.869541 1 O s 107 3.663876 5 C py
42 3.608903 2 N px 132 -3.409653 6 N s
Vector 73 Occ=0.000000D+00 E=-1.934103D-02
MO Center= 5.9D-01, 3.1D-01, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.744665 2 N s 132 -11.096257 6 N s
198 5.761065 9 C py 250 5.207499 11 N s
162 5.062199 7 N pz 252 -4.963681 11 N py
108 -4.370041 5 C pz 159 4.278674 7 N s
107 4.230570 5 C py 266 -4.209502 12 H s
Vector 74 Occ=0.000000D+00 E=-4.164035D-03
MO Center= -2.3D-01, -5.6D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.584038 9 C s 108 13.121690 5 C pz
105 -12.071534 5 C s 106 -8.582480 5 C px
44 -8.061877 2 N pz 42 8.003655 2 N px
68 7.697800 3 O s 41 -7.460849 2 N s
250 4.712065 11 N s 199 3.826437 9 C pz
Vector 75 Occ=0.000000D+00 E=-1.235507D-04
MO Center= -9.1D-02, -1.0D-02, 7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.080409 7 N s 132 -7.813066 6 N s
41 -5.894453 2 N s 162 5.653698 7 N pz
43 -4.715384 2 N py 135 4.216298 6 N pz
161 -3.788890 7 N py 42 3.757492 2 N px
134 -3.508829 6 N py 68 3.367040 3 O s
Vector 76 Occ=0.000000D+00 E= 8.271219D-03
MO Center= -2.4D-01, -9.0D-02, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.726970 7 N s 250 -12.831815 11 N s
105 9.436281 5 C s 108 -8.766039 5 C pz
196 -6.558238 9 C s 107 -6.416801 5 C py
132 -6.117629 6 N s 106 6.080076 5 C px
135 5.446057 6 N pz 14 4.806571 1 O s
Vector 77 Occ=0.000000D+00 E= 2.471955D-02
MO Center= 3.8D-01, 6.1D-01, -4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.154460 6 N s 196 21.036190 9 C s
41 -19.203339 2 N s 105 -15.226570 5 C s
159 -14.095456 7 N s 108 11.980336 5 C pz
107 -9.967572 5 C py 106 -5.673003 5 C px
199 4.916245 9 C pz 14 4.354757 1 O s
Vector 78 Occ=0.000000D+00 E= 3.073586D-02
MO Center= 8.6D-01, 6.0D-01, -1.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.846192 6 N s 159 -15.329801 7 N s
196 11.213908 9 C s 108 9.311891 5 C pz
105 -8.510198 5 C s 41 -6.304751 2 N s
135 -5.676524 6 N pz 197 -4.025866 9 C px
107 -3.441205 5 C py 161 2.475182 7 N py
Vector 79 Occ=0.000000D+00 E= 4.071490D-02
MO Center= 1.2D-01, 3.1D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.664330 7 N s 134 5.266719 6 N py
252 4.961162 11 N py 266 4.859784 12 H s
43 4.485749 2 N py 107 -4.297091 5 C py
135 -3.150502 6 N pz 108 3.072426 5 C pz
132 2.735047 6 N s 14 2.558540 1 O s
Vector 80 Occ=0.000000D+00 E= 5.044746D-02
MO Center= -3.5D-01, 6.6D-01, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.763341 7 N s 132 37.351765 6 N s
41 19.043463 2 N s 196 -13.691044 9 C s
162 -11.170354 7 N pz 108 -11.050193 5 C pz
105 10.781780 5 C s 135 -10.335733 6 N pz
250 -6.531434 11 N s 160 6.250458 7 N px
Vector 81 Occ=0.000000D+00 E= 7.080813D-02
MO Center= 1.0D-01, 6.3D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.438511 7 N s 132 -14.921760 6 N s
161 -10.412649 7 N py 252 -7.462424 11 N py
250 -5.863481 11 N s 223 -4.820082 10 O s
43 4.722108 2 N py 266 -4.443397 12 H s
41 4.354070 2 N s 44 -3.999853 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.504659D-02
MO Center= 4.5D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.593214 6 N s 159 -8.312877 7 N s
250 8.123885 11 N s 161 6.058454 7 N py
162 -5.711456 7 N pz 223 -4.801184 10 O s
175 -4.095188 8 H s 44 2.885065 2 N pz
252 2.871688 11 N py 176 -2.855542 8 H s
Vector 83 Occ=0.000000D+00 E= 8.542134D-02
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.154482 7 N s 132 31.081677 6 N s
105 -18.437769 5 C s 196 18.517740 9 C s
199 9.427061 9 C pz 135 -8.821305 6 N pz
162 -8.717387 7 N pz 108 8.195891 5 C pz
14 5.161246 1 O s 197 -4.932692 9 C px
Vector 84 Occ=0.000000D+00 E= 8.985796D-02
MO Center= 8.4D-01, -3.0D-02, -1.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.472353 5 C s 196 -11.151890 9 C s
43 10.225910 2 N py 14 8.245421 1 O s
161 -5.842249 7 N py 134 5.688165 6 N py
68 -5.232079 3 O s 198 5.001809 9 C py
108 -4.383297 5 C pz 132 -3.989664 6 N s
Vector 85 Occ=0.000000D+00 E= 9.094817D-02
MO Center= 4.2D-01, -1.5D-01, -4.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 24.694404 5 C s 196 -23.029618 9 C s
132 -14.198420 6 N s 159 12.529295 7 N s
14 11.972788 1 O s 108 -10.794129 5 C pz
199 -8.639398 9 C pz 41 -6.828765 2 N s
43 6.848730 2 N py 106 5.816842 5 C px
Vector 86 Occ=0.000000D+00 E= 1.010626D-01
MO Center= -4.8D-01, -8.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.411931 2 N s 68 -16.116879 3 O s
14 -10.319329 1 O s 44 7.755865 2 N pz
252 -7.150784 11 N py 84 5.895830 4 H s
70 5.726705 3 O py 161 -4.213634 7 N py
223 3.955326 10 O s 108 -3.797053 5 C pz
Vector 87 Occ=0.000000D+00 E= 1.166379D-01
MO Center= 9.5D-02, 2.0D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.713316 6 N s 68 6.988859 3 O s
41 -6.424289 2 N s 159 -5.099251 7 N s
44 -3.820933 2 N pz 250 -3.803223 11 N s
196 3.731978 9 C s 252 -3.580803 11 N py
135 -3.399771 6 N pz 108 2.975527 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.500679D-01
MO Center= -5.5D-02, 2.7D-01, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 58.099013 7 N s 132 -47.855213 6 N s
135 22.378884 6 N pz 134 -15.362049 6 N py
162 14.674452 7 N pz 68 13.821461 3 O s
196 -13.232736 9 C s 14 -12.612263 1 O s
43 -10.640877 2 N py 105 10.235972 5 C s
Vector 89 Occ=0.000000D+00 E= 1.615139D-01
MO Center= 3.0D-02, 3.9D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.812346 3 O s 84 -6.058756 4 H s
43 -6.007942 2 N py 14 -5.454111 1 O s
135 5.323899 6 N pz 134 -4.450131 6 N py
70 -4.292142 3 O py 159 4.149379 7 N s
41 -4.031474 2 N s 196 3.997686 9 C s
Vector 90 Occ=0.000000D+00 E= 1.689926D-01
MO Center= -7.6D-01, -3.9D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 38.195457 7 N s 132 -32.552849 6 N s
135 13.378726 6 N pz 68 -13.291684 3 O s
162 8.960017 7 N pz 41 7.575362 2 N s
134 -6.987936 6 N py 14 6.833173 1 O s
133 -5.314957 6 N px 160 -5.163542 7 N px
Vector 91 Occ=0.000000D+00 E= 2.074610D-01
MO Center= -4.4D-01, -1.3D+00, 8.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.722854 7 N s 132 -19.068486 6 N s
135 7.957882 6 N pz 43 7.683242 2 N py
14 7.587014 1 O s 68 -5.790014 3 O s
162 4.761727 7 N pz 250 -4.483171 11 N s
133 -3.614971 6 N px 107 -3.512451 5 C py
Vector 92 Occ=0.000000D+00 E= 2.172719D-01
MO Center= -4.8D-01, -9.2D-01, 9.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.017431 7 N s 132 -20.572959 6 N s
135 10.024040 6 N pz 162 6.637081 7 N pz
84 -6.129255 4 H s 134 -6.120997 6 N py
133 -4.455763 6 N px 71 3.770741 3 O pz
276 -3.692475 13 H s 70 -3.447960 3 O py
Vector 93 Occ=0.000000D+00 E= 2.451288D-01
MO Center= -3.8D-01, -5.9D-01, 1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.303095 2 N s 196 -11.548958 9 C s
108 -9.970302 5 C pz 105 8.300700 5 C s
159 7.444222 7 N s 44 7.102752 2 N pz
132 -6.177877 6 N s 14 -5.460964 1 O s
68 -5.102738 3 O s 84 -5.008714 4 H s
Vector 94 Occ=0.000000D+00 E= 2.552165D-01
MO Center= -1.3D-03, -4.9D-01, 2.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.074629 7 N s 132 -17.150567 6 N s
135 9.846785 6 N pz 105 8.101912 5 C s
41 -7.542004 2 N s 68 7.182936 3 O s
162 6.847857 7 N pz 134 -6.791486 6 N py
196 -6.654184 9 C s 250 -6.451631 11 N s
Vector 95 Occ=0.000000D+00 E= 2.595068D-01
MO Center= -1.2D-01, -2.9D-01, 4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.025153 3 O s 44 -9.970537 2 N pz
43 -9.726110 2 N py 41 -9.085904 2 N s
196 8.971856 9 C s 159 -8.467597 7 N s
132 8.181344 6 N s 14 -7.639857 1 O s
42 7.470437 2 N px 250 -7.226697 11 N s
Vector 96 Occ=0.000000D+00 E= 2.677797D-01
MO Center= 2.8D-02, 1.0D+00, -8.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.009508 6 N s 159 -11.158430 7 N s
250 6.610623 11 N s 135 -6.201757 6 N pz
175 -5.395339 8 H s 161 4.437343 7 N py
162 -4.270581 7 N pz 14 4.072410 1 O s
41 -3.868918 2 N s 108 3.600241 5 C pz
Vector 97 Occ=0.000000D+00 E= 2.760883D-01
MO Center= 3.9D-01, 1.6D-01, -5.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.926446 6 N s 159 -5.291579 7 N s
250 4.965451 11 N s 105 -4.103128 5 C s
108 2.589226 5 C pz 43 -2.549608 2 N py
223 -2.093972 10 O s 276 -2.087224 13 H s
135 -1.901438 6 N pz 103 -1.871842 5 C py
Vector 98 Occ=0.000000D+00 E= 2.834077D-01
MO Center= 4.8D-01, 5.4D-01, -9.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -10.143872 11 N s 159 9.270211 7 N s
175 -7.766922 8 H s 161 7.271978 7 N py
266 6.863561 12 H s 105 4.525458 5 C s
132 -4.016243 6 N s 252 3.811843 11 N py
246 -3.207901 11 N s 198 -3.071437 9 C py
Vector 99 Occ=0.000000D+00 E= 2.926797D-01
MO Center= 4.2D-01, -1.8D-01, -6.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.535656 7 N s 132 8.106051 6 N s
196 4.090687 9 C s 68 3.506650 3 O s
44 -3.065185 2 N pz 43 -3.039849 2 N py
108 2.942099 5 C pz 135 -2.693595 6 N pz
14 -2.650612 1 O s 42 2.482445 2 N px
Vector 100 Occ=0.000000D+00 E= 3.224176D-01
MO Center= 1.4D-02, 2.2D-02, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.987651 2 N s 196 -9.886540 9 C s
108 -9.629633 5 C pz 105 6.996511 5 C s
159 -6.600968 7 N s 68 -6.289684 3 O s
107 4.631613 5 C py 106 4.533072 5 C px
101 -4.251742 5 C s 104 -3.906595 5 C pz
Vector 101 Occ=0.000000D+00 E= 3.329793D-01
MO Center= -5.7D-02, -7.5D-02, 2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.552095 2 N s 105 -5.610045 5 C s
159 4.383156 7 N s 101 3.983552 5 C s
103 -3.984886 5 C py 68 -3.631152 3 O s
14 -3.607518 1 O s 266 -3.389203 12 H s
196 3.255906 9 C s 134 -3.185280 6 N py
Vector 102 Occ=0.000000D+00 E= 3.366833D-01
MO Center= 2.3D-01, 8.6D-01, -8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.575359 2 N s 105 -2.304881 5 C s
68 -2.198959 3 O s 132 1.848452 6 N s
42 -1.697775 2 N px 160 1.582204 7 N px
251 -1.569967 11 N px 102 1.459326 5 C px
106 1.315215 5 C px 104 -1.252222 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.445881D-01
MO Center= -2.5D-01, 2.7D-01, -2.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.368620 7 N s 132 4.991566 6 N s
42 3.344333 2 N px 104 2.856017 5 C pz
102 -2.649102 5 C px 106 -2.657032 5 C px
43 -2.503756 2 N py 250 2.510489 11 N s
41 -2.430751 2 N s 105 2.437527 5 C s
Vector 104 Occ=0.000000D+00 E= 3.635504D-01
MO Center= 6.9D-03, 1.8D-01, 1.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.102392 2 N s 159 11.057869 7 N s
101 -7.395275 5 C s 108 -7.000247 5 C pz
250 -6.455247 11 N s 196 -5.977869 9 C s
194 -4.513835 9 C py 132 -4.298316 6 N s
192 4.107983 9 C s 135 3.419867 6 N pz
Vector 105 Occ=0.000000D+00 E= 3.819926D-01
MO Center= -3.0D-01, 3.9D-01, 2.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.322241 11 N s 132 5.645868 6 N s
159 -5.257802 7 N s 105 -3.984417 5 C s
162 -3.438804 7 N pz 101 -2.918291 5 C s
246 2.898551 11 N s 106 -2.827818 5 C px
108 2.837746 5 C pz 104 2.433001 5 C pz
Vector 106 Occ=0.000000D+00 E= 3.924681D-01
MO Center= -2.7D-01, -3.2D-01, 6.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.130177 2 N s 105 8.421225 5 C s
250 -7.137221 11 N s 196 -6.931032 9 C s
101 6.318240 5 C s 108 -6.119024 5 C pz
14 -4.837967 1 O s 252 -4.004467 11 N py
195 3.777522 9 C pz 68 -3.505625 3 O s
Vector 107 Occ=0.000000D+00 E= 3.989050D-01
MO Center= -2.4D-01, -3.3D-02, 3.9D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.756848 7 N s 43 -8.714050 2 N py
132 -7.947038 6 N s 135 6.076358 6 N pz
104 5.390977 5 C pz 134 -5.308525 6 N py
196 -5.078018 9 C s 14 -4.901541 1 O s
68 4.759585 3 O s 105 4.119764 5 C s
Vector 108 Occ=0.000000D+00 E= 4.180439D-01
MO Center= 2.4D-02, 1.1D-01, -3.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.104181 2 N s 105 -6.216148 5 C s
196 3.866791 9 C s 44 -3.844467 2 N pz
132 -3.664793 6 N s 104 -3.323816 5 C pz
161 -3.209759 7 N py 128 -3.089977 6 N s
155 2.827123 7 N s 175 2.752225 8 H s
Vector 109 Occ=0.000000D+00 E= 4.279585D-01
MO Center= 1.6D-01, 5.0D-01, 8.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.636095 6 N s 41 -10.027525 2 N s
159 -7.689735 7 N s 250 7.283408 11 N s
101 -6.669632 5 C s 252 6.687435 11 N py
161 5.700783 7 N py 104 5.102321 5 C pz
105 -5.085612 5 C s 108 4.825511 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.326545D-01
MO Center= -1.5D-01, 1.9D-01, 4.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.147700 7 N s 105 16.930140 5 C s
132 -16.152197 6 N s 196 -12.138814 9 C s
41 -10.762115 2 N s 101 8.492428 5 C s
135 7.811297 6 N pz 108 -7.292810 5 C pz
134 -5.088863 6 N py 14 4.409945 1 O s
Vector 111 Occ=0.000000D+00 E= 4.502382D-01
MO Center= -3.0D-01, 6.0D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.112800 5 C s 159 6.994864 7 N s
132 -6.551110 6 N s 196 -5.226426 9 C s
101 3.801529 5 C s 106 3.526269 5 C px
14 3.199244 1 O s 250 -3.185704 11 N s
108 -2.906727 5 C pz 42 -2.887383 2 N px
Vector 112 Occ=0.000000D+00 E= 4.576242D-01
MO Center= 1.6D-01, 1.7D-01, -3.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.363322 9 C s 105 -8.144366 5 C s
223 -8.155541 10 O s 192 7.585026 9 C s
132 -7.270430 6 N s 103 6.621411 5 C py
44 -5.343412 2 N pz 195 -4.554269 9 C pz
108 4.146825 5 C pz 42 4.088167 2 N px
Vector 113 Occ=0.000000D+00 E= 4.773665D-01
MO Center= 3.9D-01, -3.8D-02, -8.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.616908 6 N s 159 -12.634382 7 N s
192 9.291720 9 C s 101 7.925953 5 C s
196 7.804487 9 C s 135 -6.087620 6 N pz
223 -6.021178 10 O s 252 -5.480517 11 N py
41 -4.762703 2 N s 250 -4.571501 11 N s
Vector 114 Occ=0.000000D+00 E= 4.802989D-01
MO Center= -2.0D-01, -4.9D-01, 7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.613005 6 N s 159 10.018609 7 N s
41 9.736939 2 N s 196 -7.222990 9 C s
108 -6.141249 5 C pz 105 4.451931 5 C s
135 3.825108 6 N pz 68 -3.774070 3 O s
250 -2.905433 11 N s 14 -2.744568 1 O s
Vector 115 Occ=0.000000D+00 E= 5.111312D-01
MO Center= -2.8D-01, -5.7D-01, 4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.081061 2 N s 14 -5.255917 1 O s
192 5.099289 9 C s 132 -4.470151 6 N s
250 -4.476610 11 N s 101 4.130278 5 C s
105 3.997275 5 C s 108 -3.918743 5 C pz
196 -3.302168 9 C s 159 2.618448 7 N s
Vector 116 Occ=0.000000D+00 E= 5.251024D-01
MO Center= 5.1D-02, 1.0D+00, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.162936 6 N s 159 -15.643344 7 N s
223 -7.798858 10 O s 105 -6.106943 5 C s
195 -5.194691 9 C pz 162 -5.144013 7 N pz
250 4.782581 11 N s 196 4.573997 9 C s
135 -4.525073 6 N pz 194 3.935897 9 C py
Vector 117 Occ=0.000000D+00 E= 5.343842D-01
MO Center= -1.0D-01, 5.0D-02, 1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.021864 11 N s 41 4.644835 2 N s
192 4.502193 9 C s 108 -3.540332 5 C pz
157 2.641656 7 N py 159 -2.562479 7 N s
195 2.482003 9 C pz 135 2.406842 6 N pz
161 2.007577 7 N py 248 -1.987328 11 N py
Vector 118 Occ=0.000000D+00 E= 5.431474D-01
MO Center= 3.3D-01, 7.7D-02, -5.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.670255 7 N s 132 -8.060022 6 N s
41 -6.928908 2 N s 192 -6.766335 9 C s
196 -6.234934 9 C s 250 5.206432 11 N s
105 4.504092 5 C s 161 -4.521849 7 N py
157 -3.762278 7 N py 14 3.531035 1 O s
Vector 119 Occ=0.000000D+00 E= 5.542606D-01
MO Center= 4.2D-01, 3.0D-01, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.408975 6 N s 159 -4.262779 7 N s
105 -1.737072 5 C s 196 1.320114 9 C s
102 1.275831 5 C px 162 -1.141536 7 N pz
135 -1.117038 6 N pz 247 -0.990973 11 N px
249 -0.962683 11 N pz 223 -0.905912 10 O s
Vector 120 Occ=0.000000D+00 E= 5.767307D-01
MO Center= 1.4D-01, -4.4D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.732453 7 N s 132 -8.826047 6 N s
250 4.490591 11 N s 155 -4.174586 7 N s
37 -3.513304 2 N s 162 3.164151 7 N pz
101 3.143377 5 C s 192 -2.812329 9 C s
196 -2.770670 9 C s 41 -2.749652 2 N s
Vector 121 Occ=0.000000D+00 E= 5.799533D-01
MO Center= 1.4D-01, -8.9D-01, 4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.943607 6 N s 159 -9.823120 7 N s
101 -4.696669 5 C s 155 3.956258 7 N s
246 3.337270 11 N s 37 2.897133 2 N s
192 -2.762092 9 C s 135 -2.719416 6 N pz
162 -2.702196 7 N pz 105 -2.663005 5 C s
Vector 122 Occ=0.000000D+00 E= 6.217417D-01
MO Center= 1.2D-01, -2.3D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.536886 5 C s 132 -8.247555 6 N s
196 -7.645078 9 C s 246 5.390509 11 N s
104 4.258086 5 C pz 192 -4.184915 9 C s
250 3.830521 11 N s 101 3.667977 5 C s
44 3.528740 2 N pz 41 -3.117138 2 N s
Vector 123 Occ=0.000000D+00 E= 6.450520D-01
MO Center= -3.2D-01, 4.3D-01, 4.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.121859 6 N s 159 -11.331256 7 N s
68 -7.945534 3 O s 43 6.073049 2 N py
103 -5.831922 5 C py 135 -5.237677 6 N pz
250 -5.220800 11 N s 161 -5.076729 7 N py
14 4.595110 1 O s 107 -4.573969 5 C py
Vector 124 Occ=0.000000D+00 E= 6.570987D-01
MO Center= 1.1D-01, 3.8D-01, -3.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.691565 2 N s 132 -5.529036 6 N s
159 5.315304 7 N s 250 -4.637706 11 N s
103 4.473927 5 C py 252 -4.316816 11 N py
248 -4.217256 11 N py 266 -3.939898 12 H s
155 -3.644954 7 N s 161 -3.018443 7 N py
Vector 125 Occ=0.000000D+00 E= 6.762664D-01
MO Center= 3.9D-01, 1.7D-01, -7.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.136744 6 N s 159 -6.826761 7 N s
41 -5.189412 2 N s 196 4.293153 9 C s
192 3.658403 9 C s 68 2.752832 3 O s
108 2.678819 5 C pz 101 -2.653036 5 C s
161 2.469156 7 N py 105 -2.447931 5 C s
Vector 126 Occ=0.000000D+00 E= 6.919698D-01
MO Center= -1.4D-01, -1.7D-03, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.501031 6 N s 159 -8.291231 7 N s
196 6.674725 9 C s 192 4.700008 9 C s
105 -4.351877 5 C s 101 -4.112408 5 C s
41 -3.431335 2 N s 128 3.333674 6 N s
250 -3.340860 11 N s 155 -3.258418 7 N s
Vector 127 Occ=0.000000D+00 E= 7.056600D-01
MO Center= 2.3D-01, -8.1D-02, -3.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.591678 11 N s 196 -7.601042 9 C s
101 -6.973870 5 C s 41 4.630917 2 N s
105 4.593158 5 C s 161 -4.498073 7 N py
175 3.850302 8 H s 108 -3.273812 5 C pz
195 -2.682976 9 C pz 40 -2.632136 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.098883D-01
MO Center= -7.2D-01, -1.7D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.447900 7 N s 132 11.444578 6 N s
14 4.581192 1 O s 68 -4.442507 3 O s
135 -4.428294 6 N pz 39 3.571476 2 N py
41 3.569404 2 N s 192 -3.217721 9 C s
43 3.010330 2 N py 162 -2.735550 7 N pz
Vector 129 Occ=0.000000D+00 E= 7.219751D-01
MO Center= -6.3D-01, -2.8D-01, 1.5D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.687237 1 O s 159 -6.300768 7 N s
132 5.077855 6 N s 192 -4.385319 9 C s
39 3.939709 2 N py 43 3.816995 2 N py
195 -3.218810 9 C pz 68 -2.819358 3 O s
155 2.716807 7 N s 252 2.565201 11 N py
Vector 130 Occ=0.000000D+00 E= 7.481674D-01
MO Center= 1.9D-01, -3.3D-01, 3.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.156259 7 N s 132 -8.621669 6 N s
161 -5.436550 7 N py 101 4.774774 5 C s
250 -4.654854 11 N s 155 -3.706858 7 N s
162 3.608821 7 N pz 107 -3.465760 5 C py
135 2.912022 6 N pz 252 -2.674817 11 N py
Vector 131 Occ=0.000000D+00 E= 7.650673D-01
MO Center= 7.7D-02, 2.8D-01, 3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.535718 6 N s 159 -7.476380 7 N s
68 4.185022 3 O s 14 -2.695902 1 O s
101 -2.457454 5 C s 135 -2.389476 6 N pz
64 1.956087 3 O s 250 -1.926591 11 N s
192 1.833643 9 C s 43 -1.683163 2 N py
Vector 132 Occ=0.000000D+00 E= 7.689250D-01
MO Center= -2.8D-01, 1.3D-01, 4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.271185 7 N s 132 -11.733245 6 N s
135 4.909300 6 N pz 101 3.822880 5 C s
162 3.729943 7 N pz 134 -3.450403 6 N py
64 -2.560843 3 O s 37 2.525991 2 N s
160 -2.193803 7 N px 14 -1.940999 1 O s
Vector 133 Occ=0.000000D+00 E= 7.947036D-01
MO Center= -2.1D-01, -3.9D-01, 5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.412500 7 N s 41 -4.182841 2 N s
135 3.932258 6 N pz 134 -3.772636 6 N py
192 3.263543 9 C s 39 3.148712 2 N py
103 -3.051658 5 C py 246 -2.761654 11 N s
196 2.565154 9 C s 223 -2.420287 10 O s
Vector 134 Occ=0.000000D+00 E= 8.012176D-01
MO Center= 9.4D-01, 3.4D-01, -1.7D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.308629 7 N s 132 6.797394 6 N s
135 -2.831274 6 N pz 14 -2.641575 1 O s
43 -1.836683 2 N py 162 -1.694849 7 N pz
196 1.652499 9 C s 105 -1.611307 5 C s
198 -1.529927 9 C py 39 -1.422959 2 N py
Vector 135 Occ=0.000000D+00 E= 8.211302D-01
MO Center= 1.1D+00, 2.5D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.867357 7 N s 132 11.473130 6 N s
192 9.006224 9 C s 41 5.993260 2 N s
135 -4.843208 6 N pz 223 -4.734416 10 O s
219 -3.972859 10 O s 105 3.645577 5 C s
162 -3.500670 7 N pz 68 -3.164346 3 O s
Vector 136 Occ=0.000000D+00 E= 8.289075D-01
MO Center= 6.7D-01, 4.5D-01, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.099243 6 N s 159 -13.762876 7 N s
105 -7.967636 5 C s 196 7.500487 9 C s
192 -5.614110 9 C s 101 4.315324 5 C s
14 -4.276104 1 O s 199 4.118997 9 C pz
43 -3.937658 2 N py 135 -3.858657 6 N pz
Vector 137 Occ=0.000000D+00 E= 8.482015D-01
MO Center= 1.8D-01, -5.1D-02, -1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.806601 9 C s 14 2.745530 1 O s
132 2.332533 6 N s 41 -2.256157 2 N s
101 2.149837 5 C s 105 -2.149728 5 C s
107 -2.125537 5 C py 12 2.012429 1 O py
192 -1.983337 9 C s 102 1.907079 5 C px
Vector 138 Occ=0.000000D+00 E= 8.589953D-01
MO Center= 1.4D-01, 1.2D-01, -3.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.827955 6 N s 159 -5.852076 7 N s
101 4.934268 5 C s 37 -4.091415 2 N s
250 -3.285722 11 N s 246 -2.432901 11 N s
135 -1.861693 6 N pz 249 -1.826991 11 N pz
103 -1.637890 5 C py 105 1.536900 5 C s
Vector 139 Occ=0.000000D+00 E= 8.636060D-01
MO Center= 3.4D-01, 8.2D-02, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.687370 7 N s 132 -16.170684 6 N s
101 -7.564753 5 C s 135 6.429426 6 N pz
68 4.527615 3 O s 162 4.503080 7 N pz
246 4.215591 11 N s 44 -4.071367 2 N pz
70 -3.408283 3 O py 14 3.080531 1 O s
Vector 140 Occ=0.000000D+00 E= 8.882779D-01
MO Center= -1.9D-02, -7.4D-02, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.321465 2 N s 68 -6.068465 3 O s
105 -6.035630 5 C s 246 5.195985 11 N s
101 -4.685235 5 C s 155 4.511644 7 N s
196 4.228118 9 C s 41 4.049577 2 N s
192 -3.722184 9 C s 195 -3.640812 9 C pz
Vector 141 Occ=0.000000D+00 E= 9.166053D-01
MO Center= -7.2D-02, 7.0D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.894476 6 N s 159 -9.682819 7 N s
128 -7.568914 6 N s 196 6.638317 9 C s
103 6.467779 5 C py 155 6.305108 7 N s
41 -6.225711 2 N s 105 -5.775878 5 C s
68 5.010033 3 O s 192 -4.849175 9 C s
Vector 142 Occ=0.000000D+00 E= 9.428192D-01
MO Center= -4.2D-02, -7.1D-01, 3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 6.140654 5 C pz 101 -5.216332 5 C s
249 4.240395 11 N pz 246 4.097345 11 N s
43 -3.880716 2 N py 250 3.714554 11 N s
14 -3.566418 1 O s 102 -3.374400 5 C px
247 -2.899933 11 N px 37 -2.826335 2 N s
Vector 143 Occ=0.000000D+00 E= 9.797483D-01
MO Center= -1.7D-01, -2.8D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.807939 2 N s 41 4.106219 2 N s
192 3.898339 9 C s 104 -3.850073 5 C pz
101 -3.053687 5 C s 128 -2.631812 6 N s
158 2.493877 7 N pz 102 2.406270 5 C px
246 -2.395646 11 N s 135 2.239922 6 N pz
Vector 144 Occ=0.000000D+00 E= 9.965153D-01
MO Center= 3.7D-01, -4.0D-01, -5.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.369099 9 C s 101 9.070388 5 C s
249 -6.673195 11 N pz 159 5.377265 7 N s
132 -5.053922 6 N s 194 4.888406 9 C py
41 -4.610267 2 N s 195 -3.263214 9 C pz
246 3.192125 11 N s 247 3.181018 11 N px
Vector 145 Occ=0.000000D+00 E= 1.023252D+00
MO Center= 7.4D-02, 2.1D-01, -8.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.886861 6 N s 161 -3.909988 7 N py
194 -3.889414 9 C py 158 -3.860959 7 N pz
84 2.750410 4 H s 155 -2.718552 7 N s
134 2.677166 6 N py 41 -2.505131 2 N s
43 2.385188 2 N py 192 -2.392714 9 C s
Vector 146 Occ=0.000000D+00 E= 1.029398D+00
MO Center= -5.2D-02, -3.0D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.672826 2 N s 104 -4.622437 5 C pz
37 3.897059 2 N s 246 -3.255240 11 N s
250 -2.704816 11 N s 252 -2.682565 11 N py
175 2.464799 8 H s 276 -2.261573 13 H s
161 -2.179961 7 N py 102 2.107004 5 C px
Vector 147 Occ=0.000000D+00 E= 1.044586D+00
MO Center= 1.1D-01, 2.7D-02, -9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.095751 9 C s 249 2.624625 11 N pz
128 2.523958 6 N s 155 -2.289471 7 N s
104 2.205297 5 C pz 84 -1.846269 4 H s
101 -1.816015 5 C s 195 1.740132 9 C pz
252 -1.613888 11 N py 102 -1.552093 5 C px
Vector 148 Occ=0.000000D+00 E= 1.053396D+00
MO Center= 7.5D-02, 5.7D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.695666 7 N s 128 7.996304 6 N s
132 -7.718393 6 N s 158 -6.167759 7 N pz
192 -4.892588 9 C s 246 -4.851799 11 N s
194 -4.166969 9 C py 156 3.727273 7 N px
250 -3.733175 11 N s 266 3.634399 12 H s
Vector 149 Occ=0.000000D+00 E= 1.074411D+00
MO Center= -7.4D-02, -1.4D-01, 4.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.958217 5 C s 159 6.827965 7 N s
132 -5.832979 6 N s 37 -5.334364 2 N s
192 -5.202478 9 C s 68 4.129429 3 O s
84 -3.813533 4 H s 266 -3.651881 12 H s
155 -3.563020 7 N s 41 -3.541542 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083937D+00
MO Center= -1.4D-01, 8.7D-02, 2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.767427 7 N s 101 8.756623 5 C s
105 7.229681 5 C s 132 -7.027026 6 N s
196 -6.014080 9 C s 37 -5.228480 2 N s
250 -4.879820 11 N s 84 -4.707313 4 H s
108 -4.721776 5 C pz 246 -4.539522 11 N s
Vector 151 Occ=0.000000D+00 E= 1.155256D+00
MO Center= -3.1D-02, -1.6D-01, -6.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.078007 6 N s 159 -6.336770 7 N s
14 4.291981 1 O s 155 3.430456 7 N s
135 -2.995769 6 N pz 248 -2.711723 11 N py
192 2.649582 9 C s 162 -2.577091 7 N pz
266 -2.487673 12 H s 175 -2.402511 8 H s
Vector 152 Occ=0.000000D+00 E= 1.166369D+00
MO Center= 1.3D-01, 5.9D-01, -5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.899853 6 N s 14 3.541442 1 O s
159 -3.244821 7 N s 68 -2.835400 3 O s
175 -2.828074 8 H s 43 2.754876 2 N py
219 -2.203779 10 O s 161 1.983438 7 N py
250 1.942700 11 N s 41 -1.931902 2 N s
Vector 153 Occ=0.000000D+00 E= 1.184397D+00
MO Center= 8.9D-02, 3.1D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.120037 3 O s 194 -3.890757 9 C py
101 -3.805869 5 C s 103 3.668767 5 C py
249 3.465208 11 N pz 248 -3.085001 11 N py
39 -2.866938 2 N py 250 -2.747080 11 N s
175 2.548674 8 H s 40 -2.515781 2 N pz
Vector 154 Occ=0.000000D+00 E= 1.240568D+00
MO Center= 1.2D-01, -7.2D-01, 3.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.222688 2 N s 159 9.002459 7 N s
14 -7.989535 1 O s 132 -7.816201 6 N s
68 -7.263094 3 O s 108 -5.302082 5 C pz
196 -5.015477 9 C s 252 -4.072234 11 N py
266 -3.923712 12 H s 246 -3.707468 11 N s
Vector 155 Occ=0.000000D+00 E= 1.243214D+00
MO Center= 1.3D-01, 3.1D-01, -4.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.708026 2 N s 68 -4.989782 3 O s
14 -3.834580 1 O s 108 -3.220284 5 C pz
196 -3.224782 9 C s 44 2.242505 2 N pz
248 -1.955637 11 N py 132 -1.761550 6 N s
10 1.735016 1 O s 107 1.739863 5 C py
Vector 156 Occ=0.000000D+00 E= 1.276107D+00
MO Center= 7.7D-02, -2.1D-02, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.174735 9 C s 157 3.423018 7 N py
14 -3.042105 1 O s 248 -2.731177 11 N py
39 -2.511518 2 N py 155 -2.519471 7 N s
161 2.498351 7 N py 175 -2.498423 8 H s
101 2.395313 5 C s 219 -2.365945 10 O s
Vector 157 Occ=0.000000D+00 E= 1.297950D+00
MO Center= -3.3D-01, -5.7D-02, 7.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.940593 3 O s 14 -9.664520 1 O s
43 -6.737952 2 N py 42 4.224848 2 N px
44 -4.031107 2 N pz 155 -3.870504 7 N s
64 -3.557934 3 O s 157 3.573293 7 N py
195 2.965332 9 C pz 192 2.695456 9 C s
Vector 158 Occ=0.000000D+00 E= 1.312863D+00
MO Center= -2.0D-01, -5.2D-01, 6.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.917385 2 N s 132 -5.430423 6 N s
159 5.233695 7 N s 192 -4.822573 9 C s
64 4.198406 3 O s 219 4.060914 10 O s
68 -3.735586 3 O s 246 3.135410 11 N s
135 2.792701 6 N pz 104 2.381572 5 C pz
Vector 159 Occ=0.000000D+00 E= 1.319814D+00
MO Center= 1.8D-01, -1.7D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.031910 2 N s 104 -5.642864 5 C pz
105 -4.893828 5 C s 196 3.473491 9 C s
14 -3.297318 1 O s 40 -3.123369 2 N pz
37 2.812755 2 N s 102 2.595096 5 C px
103 2.519846 5 C py 10 2.471724 1 O s
Vector 160 Occ=0.000000D+00 E= 1.337641D+00
MO Center= -2.6D-01, -1.9D-01, 6.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.043383 7 N s 132 7.508365 6 N s
103 -5.426985 5 C py 192 -5.334901 9 C s
37 -5.071558 2 N s 41 -4.696647 2 N s
196 4.566738 9 C s 108 4.355059 5 C pz
68 4.253276 3 O s 135 -4.194298 6 N pz
Vector 161 Occ=0.000000D+00 E= 1.345107D+00
MO Center= -2.6D-01, 6.7D-02, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.168389 7 N s 132 4.015256 6 N s
41 3.072546 2 N s 37 2.981978 2 N s
105 -2.750755 5 C s 196 2.634120 9 C s
104 -2.447736 5 C pz 246 -2.451884 11 N s
101 -2.371961 5 C s 14 -1.830382 1 O s
Vector 162 Occ=0.000000D+00 E= 1.349954D+00
MO Center= -9.6D-02, -1.2D-01, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.280220 6 N s 159 -6.739260 7 N s
14 -5.384574 1 O s 196 3.815480 9 C s
246 -3.830920 11 N s 192 3.694361 9 C s
105 -3.625220 5 C s 37 3.366996 2 N s
68 2.972971 3 O s 250 -2.661562 11 N s
Vector 163 Occ=0.000000D+00 E= 1.374157D+00
MO Center= -2.7D-01, -3.9D-01, 7.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.953987 3 O s 101 -5.223859 5 C s
105 -5.211641 5 C s 44 -4.442725 2 N pz
195 -4.439088 9 C pz 43 -4.394307 2 N py
219 -4.207168 10 O s 196 3.970989 9 C s
14 -3.634458 1 O s 37 3.406130 2 N s
Vector 164 Occ=0.000000D+00 E= 1.399734D+00
MO Center= 1.6D-01, 1.7D-01, -2.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.766868 9 C s 128 -7.138259 6 N s
219 -6.906280 10 O s 41 4.807737 2 N s
195 -4.459908 9 C pz 158 3.871581 7 N pz
223 -3.459347 10 O s 157 -3.363126 7 N py
14 -3.173529 1 O s 68 -3.055350 3 O s
Vector 165 Occ=0.000000D+00 E= 1.408287D+00
MO Center= 3.4D-01, 1.1D-01, -5.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.170911 5 C s 246 -5.447285 11 N s
37 -5.301618 2 N s 159 5.280403 7 N s
105 4.803901 5 C s 132 -4.796031 6 N s
250 -4.703499 11 N s 128 -4.558155 6 N s
248 -3.780128 11 N py 249 -3.725981 11 N pz
Vector 166 Occ=0.000000D+00 E= 1.445657D+00
MO Center= -2.4D-01, -1.3D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.177763 2 N s 101 -12.078461 5 C s
104 -7.674321 5 C pz 39 4.950497 2 N py
132 4.676843 6 N s 102 4.335423 5 C px
14 4.156523 1 O s 159 -4.141776 7 N s
40 -3.963412 2 N pz 128 3.963330 6 N s
Vector 167 Occ=0.000000D+00 E= 1.510029D+00
MO Center= 5.0D-01, 4.0D-01, -9.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.290929 2 N s 128 -2.812259 6 N s
195 2.701024 9 C pz 196 -2.614171 9 C s
68 -2.540937 3 O s 105 2.469920 5 C s
132 -2.243533 6 N s 248 -2.237507 11 N py
155 2.089119 7 N s 219 2.027012 10 O s
Vector 168 Occ=0.000000D+00 E= 1.526854D+00
MO Center= 1.6D-01, 2.4D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.666779 6 N s 37 -6.694785 2 N s
155 -6.587069 7 N s 41 -6.433340 2 N s
246 -5.105108 11 N s 101 5.045365 5 C s
159 4.760204 7 N s 265 4.647115 12 H s
103 -4.063700 5 C py 131 -3.802328 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.602085D+00
MO Center= -1.1D-01, 6.5D-01, -6.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.536147 5 C s 128 -8.438195 6 N s
246 -7.512593 11 N s 192 6.360479 9 C s
41 -3.665879 2 N s 103 3.455375 5 C py
130 2.872628 6 N py 219 -2.739338 10 O s
252 -2.712200 11 N py 104 -2.664914 5 C pz
Vector 170 Occ=0.000000D+00 E= 1.621555D+00
MO Center= 3.7D-01, 1.9D-01, -6.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.903853 6 N s 159 -10.909768 7 N s
246 -8.890160 11 N s 192 8.190571 9 C s
103 -6.175559 5 C py 101 5.145117 5 C s
37 -4.540471 2 N s 195 4.044661 9 C pz
155 -3.683523 7 N s 130 -3.441244 6 N py
Vector 171 Occ=0.000000D+00 E= 1.637287D+00
MO Center= -2.5D-01, -2.9D-01, 6.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.576891 7 N s 159 -9.810153 7 N s
128 -7.896719 6 N s 132 7.544806 6 N s
192 -4.855996 9 C s 195 -4.507824 9 C pz
246 4.358352 11 N s 131 3.595078 6 N pz
105 -3.550842 5 C s 158 3.499193 7 N pz
Vector 172 Occ=0.000000D+00 E= 1.650685D+00
MO Center= -5.8D-02, 3.5D-01, -1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.429871 7 N s 159 -12.250868 7 N s
128 -11.500107 6 N s 132 9.416275 6 N s
131 5.081325 6 N pz 195 -3.854251 9 C pz
101 3.799072 5 C s 135 -3.799257 6 N pz
158 3.744335 7 N pz 162 -3.705741 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.661849D+00
MO Center= 1.6D-01, -3.0D-01, -3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.889444 11 N s 192 -7.617328 9 C s
250 4.536084 11 N s 195 -4.212486 9 C pz
128 -4.017893 6 N s 132 -3.559972 6 N s
105 -3.267156 5 C s 157 -3.083211 7 N py
108 2.590060 5 C pz 103 2.505665 5 C py
Vector 174 Occ=0.000000D+00 E= 1.736344D+00
MO Center= 1.3D-01, 8.4D-01, -6.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.153135 11 N s 192 -4.707397 9 C s
174 4.181886 8 H s 195 -3.858499 9 C pz
196 -3.818053 9 C s 101 -3.701333 5 C s
161 -3.597840 7 N py 155 -3.425541 7 N s
157 -3.382132 7 N py 41 2.892556 2 N s
Vector 175 Occ=0.000000D+00 E= 1.771847D+00
MO Center= 1.2D-01, -5.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.799098 2 N s 10 2.942674 1 O s
275 -2.295579 13 H s 11 -1.955458 1 O px
108 -1.628514 5 C pz 107 1.383895 5 C py
83 1.344149 4 H s 14 -1.300089 1 O s
43 -1.060215 2 N py 282 -1.035758 13 H py
Vector 176 Occ=0.000000D+00 E= 1.781846D+00
MO Center= 5.1D-01, 7.8D-02, -8.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.757580 2 N s 10 2.799477 1 O s
275 -2.527565 13 H s 11 -1.725460 1 O px
132 -1.600303 6 N s 101 -1.526776 5 C s
108 -1.411769 5 C pz 107 1.210705 5 C py
207 -1.178844 9 C d 0 220 -1.049864 10 O px
Vector 177 Occ=0.000000D+00 E= 1.848688D+00
MO Center= 1.1D-01, 2.6D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.334362 2 N s 103 5.077938 5 C py
174 -4.053587 8 H s 155 3.854199 7 N s
104 -3.588981 5 C pz 37 3.415409 2 N s
40 -2.984124 2 N pz 128 -2.755661 6 N s
132 -2.722468 6 N s 108 -2.588198 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.861182D+00
MO Center= -4.2D-04, -2.5D-01, 3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.831815 5 C s 250 -4.611112 11 N s
128 -4.231219 6 N s 105 3.625103 5 C s
265 -3.483908 12 H s 41 -2.620744 2 N s
83 -2.561191 4 H s 195 2.480323 9 C pz
158 2.436934 7 N pz 248 -2.383440 11 N py
Vector 179 Occ=0.000000D+00 E= 1.918879D+00
MO Center= -1.1D-01, -9.0D-01, 6.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.010223 13 H s 10 -4.209968 1 O s
265 3.446796 12 H s 246 -3.259360 11 N s
250 2.602749 11 N s 11 2.342142 1 O px
37 2.346453 2 N s 41 -2.038322 2 N s
108 1.930335 5 C pz 249 1.897532 11 N pz
Vector 180 Occ=0.000000D+00 E= 1.958177D+00
MO Center= -5.6D-01, -8.3D-01, 1.6D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.147252 3 O s 83 -5.834430 4 H s
39 -4.879373 2 N py 104 4.135777 5 C pz
132 -3.624855 6 N s 66 -3.303023 3 O py
250 3.193284 11 N s 12 -3.035082 1 O py
41 -2.996113 2 N s 159 2.916887 7 N s
Vector 181 Occ=0.000000D+00 E= 2.009320D+00
MO Center= -4.0D-01, -9.9D-01, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.711288 1 O s 37 -5.246054 2 N s
132 -4.954794 6 N s 159 4.729644 7 N s
39 4.300390 2 N py 83 -4.150172 4 H s
64 3.524697 3 O s 196 -2.704537 9 C s
41 2.637173 2 N s 68 -2.387981 3 O s
Vector 182 Occ=0.000000D+00 E= 2.049566D+00
MO Center= -6.5D-01, -5.3D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.312934 3 O s 132 -5.234872 6 N s
159 5.036272 7 N s 37 -4.812349 2 N s
128 -3.613753 6 N s 41 3.097529 2 N s
40 -2.923079 2 N pz 103 2.783483 5 C py
101 2.693834 5 C s 67 -2.611546 3 O pz
Vector 183 Occ=0.000000D+00 E= 2.123635D+00
MO Center= -2.1D-01, -7.6D-01, 7.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.942845 2 N s 64 -4.059382 3 O s
41 -3.911945 2 N s 159 3.249419 7 N s
101 -3.232238 5 C s 132 -3.231065 6 N s
10 -2.885287 1 O s 196 2.253923 9 C s
66 2.221540 3 O py 83 2.194196 4 H s
Vector 184 Occ=0.000000D+00 E= 2.176522D+00
MO Center= 5.8D-01, 3.4D-01, -1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.825199 2 N s 37 -3.289161 2 N s
64 2.280577 3 O s 159 -2.244445 7 N s
206 -2.018053 9 C d -1 221 -1.636491 10 O py
14 -1.549750 1 O s 66 -1.365633 3 O py
68 -1.332048 3 O s 107 1.221140 5 C py
Vector 185 Occ=0.000000D+00 E= 2.221289D+00
MO Center= -3.4D-01, -3.2D-01, 8.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.033209 9 C s 41 -3.455843 2 N s
155 3.420707 7 N s 37 3.223466 2 N s
68 3.084000 3 O s 219 -3.033870 10 O s
132 2.971603 6 N s 105 -2.771417 5 C s
195 -2.562051 9 C pz 223 -2.356949 10 O s
Vector 186 Occ=0.000000D+00 E= 2.281008D+00
MO Center= 1.3D+00, 6.8D-01, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.724864 10 O s 192 9.597570 9 C s
195 -4.927388 9 C pz 222 -4.732747 10 O pz
223 -4.602498 10 O s 159 -4.353242 7 N s
132 3.559411 6 N s 104 -3.292889 5 C pz
128 -3.120284 6 N s 193 2.611426 9 C px
Vector 187 Occ=0.000000D+00 E= 2.371148D+00
MO Center= 1.5D-02, -2.3D-01, 2.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.628442 7 N s 41 1.279195 2 N s
98 -1.240030 5 C px 14 -1.091094 1 O s
39 1.069605 2 N py 128 1.065201 6 N s
132 -0.988346 6 N s 101 -0.919146 5 C s
94 0.872906 5 C px 250 -0.861960 11 N s
Vector 188 Occ=0.000000D+00 E= 2.405631D+00
MO Center= 5.4D-02, -8.8D-01, -4.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.987492 1 O s 43 2.798652 2 N py
192 -1.965246 9 C s 250 1.859071 11 N s
276 1.713287 13 H s 68 -1.704549 3 O s
159 -1.666102 7 N s 275 -1.555864 13 H s
41 -1.543415 2 N s 37 -1.364839 2 N s
Vector 189 Occ=0.000000D+00 E= 2.417894D+00
MO Center= -7.5D-01, -5.5D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.978102 2 N s 68 -4.514363 3 O s
108 -3.555712 5 C pz 196 -2.543970 9 C s
44 2.050042 2 N pz 43 2.006244 2 N py
106 1.863736 5 C px 104 -1.665392 5 C pz
128 1.673703 6 N s 42 -1.552272 2 N px
Vector 190 Occ=0.000000D+00 E= 2.458132D+00
MO Center= -1.6D-01, -5.4D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.210216 2 N s 68 -2.740102 3 O s
108 -2.352122 5 C pz 14 -2.299285 1 O s
250 -2.088976 11 N s 44 2.058681 2 N pz
159 1.755742 7 N s 246 -1.586653 11 N s
128 1.570168 6 N s 37 1.478459 2 N s
Vector 191 Occ=0.000000D+00 E= 2.597319D+00
MO Center= 4.1D-01, 6.3D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.443179 12 H s 248 4.100180 11 N py
101 -3.910055 5 C s 174 -3.785084 8 H s
105 -3.585931 5 C s 157 3.539473 7 N py
159 -3.389324 7 N s 132 3.235097 6 N s
250 2.803292 11 N s 37 1.963199 2 N s
Vector 192 Occ=0.000000D+00 E= 2.775671D+00
MO Center= 2.5D-01, 9.3D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.982602 7 N s 132 -7.925600 6 N s
250 6.348268 11 N s 192 -6.113539 9 C s
246 5.066422 11 N s 174 4.502026 8 H s
157 -4.187070 7 N py 41 -3.610034 2 N s
248 3.344709 11 N py 101 -3.097342 5 C s
Vector 193 Occ=0.000000D+00 E= 2.834984D+00
MO Center= 4.0D-01, 3.1D-01, -7.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.254743 3 O s 105 -1.010425 5 C s
196 0.956522 9 C s 43 -0.863362 2 N py
132 0.855084 6 N s 159 -0.795823 7 N s
108 0.767191 5 C pz 42 0.743496 2 N px
44 -0.656689 2 N pz 200 -0.634247 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.847635D+00
MO Center= 2.6D-01, 1.7D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.222849 7 N s 155 -1.085150 7 N s
128 1.075397 6 N s 192 -0.793878 9 C s
41 -0.671957 2 N s 64 -0.651270 3 O s
246 0.593145 11 N s 10 -0.522383 1 O s
111 0.522789 5 C d 0 37 0.517288 2 N s
Vector 195 Occ=0.000000D+00 E= 2.881891D+00
MO Center= 5.2D-01, 4.9D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.862893 11 N s 246 -3.264498 11 N s
192 2.904505 9 C s 159 -2.724243 7 N s
155 2.444912 7 N s 132 2.341982 6 N s
128 -2.322668 6 N s 219 -2.254216 10 O s
41 -2.116615 2 N s 105 -1.978647 5 C s
Vector 196 Occ=0.000000D+00 E= 2.905063D+00
MO Center= 3.6D-01, 1.5D-01, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.940055 7 N s 132 -1.613020 6 N s
68 -0.806535 3 O s 275 0.687287 13 H s
43 0.669259 2 N py 135 0.617955 6 N pz
118 -0.523833 5 C d 2 200 -0.519465 9 C d -2
113 0.486534 5 C d 2 128 -0.479370 6 N s
Vector 197 Occ=0.000000D+00 E= 2.937149D+00
MO Center= 3.2D-01, 1.7D-03, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.164004 5 C s 128 -3.015289 6 N s
155 2.310323 7 N s 37 -2.204328 2 N s
250 2.047470 11 N s 246 -2.016520 11 N s
41 1.870397 2 N s 105 -1.743392 5 C s
223 -1.533412 10 O s 190 -1.408161 9 C py
Vector 198 Occ=0.000000D+00 E= 3.006876D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.321933 7 N s 128 -2.036672 6 N s
103 1.489212 5 C py 40 -1.078208 2 N pz
132 -0.984439 6 N s 130 0.960292 6 N py
99 0.863537 5 C py 190 -0.853536 9 C py
37 0.757126 2 N s 249 0.743262 11 N pz
Vector 199 Occ=0.000000D+00 E= 3.008969D+00
MO Center= 3.2D-01, 5.6D-01, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.142885 7 N s 128 3.803902 6 N s
103 -2.664619 5 C py 37 -2.170422 2 N s
132 2.122226 6 N s 130 -1.791530 6 N py
249 -1.688377 11 N pz 190 1.667476 9 C py
99 -1.551962 5 C py 194 1.255500 9 C py
Vector 200 Occ=0.000000D+00 E= 3.086272D+00
MO Center= 5.3D-01, 4.3D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.218696 7 N s 250 -2.206573 11 N s
194 -1.930149 9 C py 157 -1.849646 7 N py
206 -1.715526 9 C d -1 161 -1.528489 7 N py
41 1.362040 2 N s 198 -1.281463 9 C py
174 1.159225 8 H s 252 -1.044484 11 N py
Vector 201 Occ=0.000000D+00 E= 3.116500D+00
MO Center= 3.1D-01, 2.1D-02, -4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.015855 6 N s 159 -4.489378 7 N s
128 3.181876 6 N s 192 -2.365740 9 C s
135 -2.251021 6 N pz 265 2.240721 12 H s
37 -2.213507 2 N s 103 -2.120799 5 C py
101 -2.066318 5 C s 248 2.062727 11 N py
Vector 202 Occ=0.000000D+00 E= 3.136775D+00
MO Center= 2.8D-01, 1.7D-01, -5.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.930066 5 C s 192 -4.039005 9 C s
249 -3.481840 11 N pz 41 -3.382995 2 N s
104 -2.164452 5 C pz 246 -2.106503 11 N s
196 2.069997 9 C s 159 -1.910433 7 N s
247 1.752150 11 N px 132 1.626374 6 N s
Vector 203 Occ=0.000000D+00 E= 3.185244D+00
MO Center= -3.3D-02, 1.6D+00, -7.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.243584 5 C s 152 0.922012 7 N px
246 -0.766771 11 N s 148 -0.743376 7 N px
249 -0.650083 11 N pz 68 0.584366 3 O s
104 -0.574734 5 C pz 250 -0.555835 11 N s
125 0.521757 6 N px 129 -0.522210 6 N px
Vector 204 Occ=0.000000D+00 E= 3.219461D+00
MO Center= -9.9D-03, 1.8D-01, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -4.155665 11 N s 159 4.091976 7 N s
132 -3.472487 6 N s 37 2.749134 2 N s
248 -2.540831 11 N py 101 2.511886 5 C s
104 -2.431588 5 C pz 250 -2.410143 11 N s
105 2.075579 5 C s 115 1.702272 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.257198D+00
MO Center= 9.7D-02, 1.2D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.049726 6 N s 248 4.204039 11 N py
250 3.909423 11 N s 101 -3.819606 5 C s
159 -3.654255 7 N s 105 -3.121118 5 C s
195 -3.092031 9 C pz 37 2.910052 2 N s
41 -2.891958 2 N s 155 2.868561 7 N s
Vector 206 Occ=0.000000D+00 E= 3.300197D+00
MO Center= 3.4D-01, -1.1D-01, -5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.943191 11 N s 37 -3.351194 2 N s
219 -2.969923 10 O s 191 -2.072148 9 C pz
41 1.956212 2 N s 39 -1.779791 2 N py
195 -1.784939 9 C pz 101 1.612774 5 C s
100 1.566008 5 C pz 104 1.562167 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.340649D+00
MO Center= 6.4D-01, -4.3D-01, -7.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.475709 11 N s 219 -1.846277 10 O s
37 -1.767952 2 N s 195 -1.617755 9 C pz
248 1.509984 11 N py 250 1.378354 11 N s
104 1.332960 5 C pz 132 1.277535 6 N s
191 -1.193888 9 C pz 159 -1.170759 7 N s
Vector 208 Occ=0.000000D+00 E= 3.351526D+00
MO Center= -1.1D+00, -9.5D-01, 2.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.452713 7 N s 132 -2.155413 6 N s
135 1.006720 6 N pz 246 0.979014 11 N s
86 0.878324 4 H px 40 -0.758733 2 N pz
64 0.718533 3 O s 14 0.710236 1 O s
103 0.705466 5 C py 41 -0.682355 2 N s
Vector 209 Occ=0.000000D+00 E= 3.390419D+00
MO Center= -4.8D-01, -9.2D-01, 8.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.693174 5 C s 105 1.263908 5 C s
39 -1.082166 2 N py 34 0.981381 2 N px
196 -0.854640 9 C s 41 -0.834525 2 N s
44 0.810042 2 N pz 37 -0.767191 2 N s
30 -0.759013 2 N px 38 -0.726195 2 N px
Vector 210 Occ=0.000000D+00 E= 3.415755D+00
MO Center= -6.6D-01, -1.2D+00, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.658108 7 N s 132 -2.360026 6 N s
41 -1.768292 2 N s 246 -1.420913 11 N s
42 -1.140098 2 N px 43 1.122839 2 N py
103 -0.958099 5 C py 280 0.911169 13 H pz
64 -0.871749 3 O s 105 0.861807 5 C s
Vector 211 Occ=0.000000D+00 E= 3.435139D+00
MO Center= -3.1D-01, 9.3D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.890480 7 N s 125 0.880905 6 N px
132 0.830275 6 N s 121 -0.658277 6 N px
133 0.607002 6 N px 42 0.569930 2 N px
34 0.560454 2 N px 106 -0.560077 5 C px
177 -0.556086 8 H px 127 0.543684 6 N pz
Vector 212 Occ=0.000000D+00 E= 3.498571D+00
MO Center= 2.5D-01, 7.4D-01, -7.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.918352 6 N s 175 -1.978920 8 H s
192 1.958847 9 C s 161 1.779319 7 N py
159 -1.478055 7 N s 266 1.473971 12 H s
157 1.394907 7 N py 252 1.295170 11 N py
219 -1.238714 10 O s 207 1.067044 9 C d 0
Vector 213 Occ=0.000000D+00 E= 3.539332D+00
MO Center= -6.5D-01, -1.9D+00, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.529870 2 N py 278 0.828653 13 H px
14 0.803859 1 O s 68 -0.788963 3 O s
41 -0.720067 2 N s 44 0.687236 2 N pz
279 -0.625731 13 H py 134 0.619257 6 N py
253 0.580128 11 N pz 105 0.561629 5 C s
Vector 214 Occ=0.000000D+00 E= 3.560413D+00
MO Center= -4.7D-03, 1.2D-01, -6.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.483807 7 N s 132 -2.054654 6 N s
249 1.793380 11 N pz 104 1.689283 5 C pz
219 1.442103 10 O s 115 -1.365159 5 C d -1
37 -1.342455 2 N s 247 -1.338035 11 N px
155 -1.300096 7 N s 128 1.161035 6 N s
Vector 215 Occ=0.000000D+00 E= 3.574005D+00
MO Center= 3.1D-02, 9.6D-01, -5.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.366548 7 N s 132 1.302769 6 N s
249 -1.033668 11 N pz 104 -0.903015 5 C pz
192 0.851411 9 C s 250 -0.849562 11 N s
152 -0.810115 7 N px 37 0.804405 2 N s
68 0.786552 3 O s 43 -0.743482 2 N py
Vector 216 Occ=0.000000D+00 E= 3.628515D+00
MO Center= 6.7D-01, -4.1D-01, -8.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.170116 6 N s 159 -1.129019 7 N s
247 1.016979 11 N px 250 0.962163 11 N s
243 -0.817592 11 N px 248 0.788029 11 N py
249 0.715793 11 N pz 268 0.676692 12 H px
239 0.618576 11 N px 105 -0.597954 5 C s
Vector 217 Occ=0.000000D+00 E= 3.641918D+00
MO Center= -3.5D-01, 1.8D-02, 6.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.416896 2 N s 132 3.220499 6 N s
192 2.825208 9 C s 246 -2.794651 11 N s
41 2.395946 2 N s 105 -2.346897 5 C s
159 -2.259734 7 N s 104 -1.990149 5 C pz
196 1.881969 9 C s 252 -1.606032 11 N py
Vector 218 Occ=0.000000D+00 E= 3.683540D+00
MO Center= -1.2D-01, -4.7D-01, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.296620 5 C s 155 -2.758645 7 N s
266 -1.982645 12 H s 192 1.876191 9 C s
37 -1.857732 2 N s 128 1.554787 6 N s
250 1.460419 11 N s 84 1.128106 4 H s
246 -1.001261 11 N s 157 0.972404 7 N py
Vector 219 Occ=0.000000D+00 E= 3.735481D+00
MO Center= -1.9D-01, 1.2D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.074382 2 N s 159 -4.074312 7 N s
101 -3.937120 5 C s 105 -3.176836 5 C s
196 3.079240 9 C s 104 -2.755582 5 C pz
132 2.562200 6 N s 41 1.997408 2 N s
246 -1.751310 11 N s 249 -1.669504 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.745546D+00
MO Center= -4.1D-01, -1.1D+00, 6.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.020291 11 N s 276 -2.131552 13 H s
155 2.071925 7 N s 192 -2.057161 9 C s
39 -1.458908 2 N py 128 -1.453082 6 N s
37 -1.392009 2 N s 157 -1.369150 7 N py
64 1.253489 3 O s 104 1.226749 5 C pz
Vector 221 Occ=0.000000D+00 E= 3.773104D+00
MO Center= -1.0D+00, -7.6D-01, 2.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.788667 7 N s 101 4.335181 5 C s
132 -3.455778 6 N s 84 -3.223997 4 H s
68 2.949264 3 O s 105 2.693956 5 C s
135 2.187263 6 N pz 196 -1.897289 9 C s
37 -1.764099 2 N s 155 -1.698519 7 N s
Vector 222 Occ=0.000000D+00 E= 3.828860D+00
MO Center= 7.4D-01, -2.8D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.925318 9 C s 159 -4.368101 7 N s
132 3.998220 6 N s 196 2.512376 9 C s
248 -2.351740 11 N py 105 -1.873077 5 C s
128 -1.843588 6 N s 246 -1.739359 11 N s
157 1.694116 7 N py 161 1.631357 7 N py
Vector 223 Occ=0.000000D+00 E= 3.856052D+00
MO Center= 2.1D-01, 7.3D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.779579 5 C s 159 4.453679 7 N s
132 -3.797321 6 N s 192 3.433149 9 C s
246 -2.860364 11 N s 105 2.769363 5 C s
250 -2.517253 11 N s 249 -2.204538 11 N pz
158 2.032782 7 N pz 103 -1.865426 5 C py
Vector 224 Occ=0.000000D+00 E= 3.918400D+00
MO Center= -4.2D-01, -2.8D-01, 9.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.116851 6 N s 159 -3.781766 7 N s
246 -2.371349 11 N s 128 2.319095 6 N s
155 -2.218843 7 N s 250 -2.118241 11 N s
192 1.958102 9 C s 101 1.935589 5 C s
196 1.724267 9 C s 158 -1.688854 7 N pz
Vector 225 Occ=0.000000D+00 E= 4.100862D+00
MO Center= -2.5D-01, 1.5D-01, 4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.411318 6 N s 155 -2.323375 7 N s
101 -2.082209 5 C s 158 -1.429868 7 N pz
41 1.240741 2 N s 159 1.221999 7 N s
246 -1.202240 11 N s 131 -1.162278 6 N pz
103 -1.149809 5 C py 126 -1.104285 6 N py
Vector 226 Occ=0.000000D+00 E= 4.280936D+00
MO Center= -3.1D-01, 2.0D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.722039 6 N s 159 4.956163 7 N s
155 -4.060628 7 N s 132 -3.835372 6 N s
41 2.147601 2 N s 158 -2.001980 7 N pz
68 -1.825934 3 O s 192 1.776878 9 C s
131 -1.593824 6 N pz 37 -1.409622 2 N s
Vector 227 Occ=0.000000D+00 E= 4.313401D+00
MO Center= -1.5D-01, 1.4D+00, -4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.103695 7 N s 132 -0.813909 6 N s
165 0.610270 7 N d 0 138 -0.535190 6 N d 0
166 -0.451144 7 N d 1 170 -0.376134 7 N d 0
139 0.356010 6 N d 1 167 -0.347597 7 N d 2
143 0.330501 6 N d 0 136 0.323893 6 N d -2
Vector 228 Occ=0.000000D+00 E= 4.319595D+00
MO Center= 3.2D-01, 1.0D+00, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.014964 6 N s 159 -3.781660 7 N s
192 -2.729016 9 C s 155 2.329570 7 N s
105 -2.262092 5 C s 196 2.190157 9 C s
219 2.059149 10 O s 174 -1.523801 8 H s
128 -1.497610 6 N s 246 1.436821 11 N s
Vector 229 Occ=0.000000D+00 E= 4.361440D+00
MO Center= -1.4D-01, 4.3D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.106010 5 C s 37 -3.951824 2 N s
155 1.939434 7 N s 103 -1.680730 5 C py
246 -1.403378 11 N s 40 1.357039 2 N pz
128 -1.259493 6 N s 158 1.216266 7 N pz
99 -1.042796 5 C py 131 1.026614 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412815D+00
MO Center= -2.8D-01, 8.6D-01, 1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.648485 5 C s 41 -0.581428 2 N s
103 -0.545730 5 C py 246 -0.542253 11 N s
136 -0.495422 6 N d -2 40 0.486237 2 N pz
102 0.485067 5 C px 64 -0.469234 3 O s
37 -0.465380 2 N s 38 -0.465199 2 N px
Vector 231 Occ=0.000000D+00 E= 4.452145D+00
MO Center= 1.6D-01, -1.5D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.614788 11 N d 0 159 0.587549 7 N s
192 0.555412 9 C s 64 -0.501577 3 O s
39 0.452120 2 N py 261 0.433159 11 N d 0
257 0.421565 11 N d 1 40 0.401107 2 N pz
155 -0.369833 7 N s 38 -0.363539 2 N px
Vector 232 Occ=0.000000D+00 E= 4.478791D+00
MO Center= -3.0D-01, -1.7D-01, 6.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.891622 6 N s 45 0.753180 2 N d -2
50 -0.735011 2 N d -2 41 -0.508278 2 N s
276 0.506759 13 H s 10 -0.486190 1 O s
39 -0.486287 2 N py 155 -0.464072 7 N s
105 0.460047 5 C s 12 -0.433005 1 O py
Vector 233 Occ=0.000000D+00 E= 4.517286D+00
MO Center= -3.2D-01, 3.5D-01, 4.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.202640 6 N s 103 -0.619085 5 C py
155 -0.570095 7 N s 65 -0.555813 3 O px
61 0.519484 3 O px 64 -0.496544 3 O s
129 0.474009 6 N px 57 -0.449338 3 O px
101 -0.440283 5 C s 170 -0.437893 7 N d 0
Vector 234 Occ=0.000000D+00 E= 4.547089D+00
MO Center= -1.3D-02, 5.9D-01, -2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.250230 5 C s 128 -5.651537 6 N s
37 -2.169439 2 N s 155 2.154175 7 N s
246 -1.953269 11 N s 105 1.862224 5 C s
103 1.613408 5 C py 252 -1.433901 11 N py
130 1.293511 6 N py 132 -1.285478 6 N s
Vector 235 Occ=0.000000D+00 E= 4.561621D+00
MO Center= -5.4D-01, 3.5D-01, 9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 1.029827 3 O px 128 -0.919076 6 N s
57 -0.823790 3 O px 65 -0.630886 3 O px
132 -0.560575 6 N s 103 0.518161 5 C py
63 0.471201 3 O pz 101 0.462991 5 C s
42 -0.447123 2 N px 67 -0.431165 3 O pz
Vector 236 Occ=0.000000D+00 E= 4.578538D+00
MO Center= -1.4D-01, 7.4D-01, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.530623 5 C s 105 1.022145 5 C s
246 -0.989944 11 N s 37 -0.966945 2 N s
41 -0.841921 2 N s 128 -0.673478 6 N s
250 -0.657329 11 N s 61 -0.567338 3 O px
163 0.552033 7 N d -2 129 -0.532016 6 N px
Vector 237 Occ=0.000000D+00 E= 4.594430D+00
MO Center= -1.9D-01, -1.3D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.760888 5 C s 37 -2.164427 2 N s
246 -2.052576 11 N s 105 1.914424 5 C s
14 -1.796521 1 O s 43 -1.467023 2 N py
44 1.357343 2 N pz 196 -1.237626 9 C s
159 -1.224053 7 N s 9 -1.156359 1 O pz
Vector 238 Occ=0.000000D+00 E= 4.623785D+00
MO Center= 5.3D-01, 5.8D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.918613 6 N s 159 -3.689642 7 N s
155 3.273274 7 N s 246 -2.784103 11 N s
128 -2.058827 6 N s 135 -1.835109 6 N pz
131 1.825301 6 N pz 134 1.770384 6 N py
101 1.648389 5 C s 158 1.610240 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.645748D+00
MO Center= 7.3D-01, 3.0D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.968326 6 N s 216 0.889604 10 O px
159 -0.803559 7 N s 212 -0.714159 10 O px
220 -0.671950 10 O px 41 -0.651721 2 N s
218 0.525725 10 O pz 214 -0.424266 10 O pz
259 0.426375 11 N d -2 135 -0.405970 6 N pz
Vector 240 Occ=0.000000D+00 E= 4.679811D+00
MO Center= 7.9D-02, 5.2D-02, -7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.829960 6 N s 159 -1.017013 7 N s
103 -0.787347 5 C py 155 -0.623714 7 N s
141 -0.609895 6 N d -2 128 0.605843 6 N s
41 -0.579971 2 N s 38 -0.568979 2 N px
114 -0.546602 5 C d -2 196 0.542864 9 C s
Vector 241 Occ=0.000000D+00 E= 4.693770D+00
MO Center= -2.5D-01, 9.2D-01, 4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.429874 6 N s 159 -4.530285 7 N s
37 -2.196067 2 N s 155 -1.938036 7 N s
192 1.945145 9 C s 104 1.413048 5 C pz
195 1.398945 9 C pz 130 -1.381298 6 N py
162 -1.250484 7 N pz 157 1.191203 7 N py
Vector 242 Occ=0.000000D+00 E= 4.728295D+00
MO Center= 6.4D-01, 2.0D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.793219 10 O px 132 0.679222 6 N s
212 -0.625531 10 O px 155 -0.606280 7 N s
43 -0.548719 2 N py 263 0.534618 11 N d 2
68 0.499664 3 O s 14 -0.496927 1 O s
258 -0.477548 11 N d 2 259 -0.472156 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.791548D+00
MO Center= -2.0D-01, 7.0D-02, 4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.832903 7 N s 104 1.713612 5 C pz
155 -1.542276 7 N s 192 1.386338 9 C s
132 -1.242932 6 N s 37 -1.184633 2 N s
135 1.159013 6 N pz 68 1.106219 3 O s
128 1.071998 6 N s 14 -1.039065 1 O s
Vector 244 Occ=0.000000D+00 E= 4.813628D+00
MO Center= 6.1D-02, 8.6D-01, -4.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.243405 7 N s 105 -2.132476 5 C s
128 -1.821684 6 N s 132 1.545093 6 N s
131 1.309126 6 N pz 196 1.242559 9 C s
192 -1.202103 9 C s 130 -1.124945 6 N py
108 1.038427 5 C pz 195 -0.965693 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.834579D+00
MO Center= 4.8D-01, -4.1D-01, -5.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.948988 5 C s 41 -2.563840 2 N s
37 -2.139169 2 N s 128 -1.710521 6 N s
104 1.582191 5 C pz 132 1.515430 6 N s
40 1.272301 2 N pz 105 1.235402 5 C s
260 1.128528 11 N d -1 246 -1.059500 11 N s
Vector 246 Occ=0.000000D+00 E= 4.880056D+00
MO Center= 4.2D-01, -4.2D-01, -4.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.099604 7 N s 132 -1.855965 6 N s
101 1.828987 5 C s 246 -1.445602 11 N s
135 1.331064 6 N pz 64 1.042301 3 O s
104 -1.015193 5 C pz 249 -0.979450 11 N pz
41 -0.958043 2 N s 134 -0.920520 6 N py
Vector 247 Occ=0.000000D+00 E= 4.905975D+00
MO Center= -2.3D-01, -2.1D-01, 5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.200780 2 N s 132 -1.417726 6 N s
103 1.228761 5 C py 159 1.168970 7 N s
64 1.125917 3 O s 104 -1.014124 5 C pz
68 -0.949983 3 O s 40 -0.943691 2 N pz
99 0.871061 5 C py 39 0.760236 2 N py
Vector 248 Occ=0.000000D+00 E= 4.990172D+00
MO Center= -4.9D-02, 8.0D-01, -2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.283436 7 N s 132 6.043791 6 N s
135 -2.424833 6 N pz 131 2.173347 6 N pz
158 2.126219 7 N pz 246 1.930336 11 N s
128 -1.743126 6 N s 101 -1.691745 5 C s
194 1.683268 9 C py 162 -1.604583 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.058161D+00
MO Center= 9.3D-02, 2.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.033390 7 N s 104 -2.110531 5 C pz
265 -2.103069 12 H s 37 1.807559 2 N s
128 -1.789602 6 N s 41 1.654075 2 N s
105 1.654153 5 C s 250 -1.607029 11 N s
196 -1.445860 9 C s 108 -1.335254 5 C pz
Vector 250 Occ=0.000000D+00 E= 5.077007D+00
MO Center= -2.0D-01, -1.0D+00, 9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.031591 6 N s 10 -1.494369 1 O s
246 1.393404 11 N s 51 1.308271 2 N d -1
14 1.238737 1 O s 118 1.207760 5 C d 2
43 1.191515 2 N py 265 -1.075919 12 H s
101 -1.035590 5 C s 39 -0.992235 2 N py
Vector 251 Occ=0.000000D+00 E= 5.135728D+00
MO Center= 4.8D-01, 5.5D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.121663 7 N s 194 -1.903193 9 C py
157 -1.679888 7 N py 250 -1.601895 11 N s
174 1.555459 8 H s 132 -1.472810 6 N s
206 -1.415743 9 C d -1 101 1.252869 5 C s
245 1.134442 11 N pz 244 -1.093686 11 N py
Vector 252 Occ=0.000000D+00 E= 5.211194D+00
MO Center= -4.2D-01, -7.9D-01, 1.2D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.541060 7 N s 132 -4.574730 6 N s
135 2.451491 6 N pz 10 1.780466 1 O s
134 -1.501687 6 N py 64 1.453999 3 O s
14 -1.322237 1 O s 162 1.305784 7 N pz
115 1.132662 5 C d -1 36 -1.095891 2 N pz
Vector 253 Occ=0.000000D+00 E= 5.335703D+00
MO Center= -5.4D-02, -6.0D-02, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.270975 2 N s 155 2.131903 7 N s
101 -1.869507 5 C s 192 -1.787883 9 C s
104 -1.667265 5 C pz 10 1.607046 1 O s
41 1.576850 2 N s 14 -1.459707 1 O s
64 -1.458704 3 O s 68 1.347666 3 O s
Vector 254 Occ=0.000000D+00 E= 5.420172D+00
MO Center= 5.7D-02, 4.8D-01, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.751607 7 N s 265 2.662775 12 H s
174 -2.504664 8 H s 250 2.310454 11 N s
128 -2.279244 6 N s 248 1.494943 11 N py
132 -1.450433 6 N s 249 1.457181 11 N pz
247 -1.408309 11 N px 172 -1.372998 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.560818D+00
MO Center= 2.5D-01, -4.9D-01, -9.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.235023 7 N s 246 5.010983 11 N s
132 -4.507088 6 N s 68 -2.318437 3 O s
192 -1.778458 9 C s 14 1.577420 1 O s
161 -1.555973 7 N py 196 -1.501284 9 C s
128 -1.454490 6 N s 116 -1.425107 5 C d 0
Vector 256 Occ=0.000000D+00 E= 5.598234D+00
MO Center= -2.1D-01, 5.9D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.209088 6 N s 246 -1.543720 11 N s
103 -1.414199 5 C py 154 -1.101624 7 N pz
64 -1.042770 3 O s 14 -1.006266 1 O s
127 -0.958364 6 N pz 153 0.908554 7 N py
192 0.882816 9 C s 10 0.857594 1 O s
Vector 257 Occ=0.000000D+00 E= 5.739439D+00
MO Center= 3.5D-01, -3.8D-01, -3.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.006140 7 N s 132 3.955177 6 N s
219 -3.635180 10 O s 192 2.832733 9 C s
196 2.058122 9 C s 41 -1.989196 2 N s
191 -1.634721 9 C pz 105 -1.533339 5 C s
195 -1.415410 9 C pz 8 -1.301423 1 O py
Vector 258 Occ=0.000000D+00 E= 5.812624D+00
MO Center= 4.0D-01, -2.2D-01, -4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.447372 10 O s 192 -3.104308 9 C s
159 2.831560 7 N s 132 -2.751008 6 N s
196 -2.444922 9 C s 105 2.269608 5 C s
191 2.184927 9 C pz 195 1.671989 9 C pz
218 1.539754 10 O pz 14 1.512665 1 O s
Vector 259 Occ=0.000000D+00 E= 5.884774D+00
MO Center= -5.6D-01, -9.5D-02, 1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.399788 5 C pz 219 2.306006 10 O s
41 -2.263278 2 N s 37 -2.093497 2 N s
128 2.062329 6 N s 40 1.696201 2 N pz
192 -1.645095 9 C s 63 1.516857 3 O pz
36 1.499093 2 N pz 115 -1.495773 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.394219D+00
MO Center= -5.0D-01, -1.1D+00, 1.6D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
21 0.628192 1 O d 1 72 -0.602141 3 O d -2
41 -0.589456 2 N s 196 0.482725 9 C s
128 -0.454277 6 N s 108 0.442419 5 C pz
68 0.381471 3 O s 26 -0.360884 1 O d 1
73 -0.357118 3 O d -1 76 0.345772 3 O d 2
Vector 261 Occ=0.000000D+00 E= 6.411205D+00
MO Center= 1.3D+00, 6.9D-01, -2.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.820235 10 O d -2 228 0.523361 10 O d -1
231 -0.509895 10 O d 2 232 -0.438038 10 O d -2
233 -0.280377 10 O d -1 236 0.273389 10 O d 2
205 0.214751 9 C d -2 230 0.164012 10 O d 1
21 0.158788 1 O d 1 41 -0.144297 2 N s
Vector 262 Occ=0.000000D+00 E= 6.431271D+00
MO Center= -8.4D-01, -6.6D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.667884 3 O d -2 21 0.504003 1 O d 1
75 0.505071 3 O d 1 74 -0.479229 3 O d 0
101 0.478477 5 C s 41 -0.430896 2 N s
10 0.401318 1 O s 77 -0.386673 3 O d -2
159 0.386366 7 N s 39 0.374325 2 N py
Vector 263 Occ=0.000000D+00 E= 6.469656D+00
MO Center= 1.4D+00, 7.7D-01, -2.6D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.681053 9 C s 105 1.550602 5 C s
195 1.537480 9 C pz 219 1.398375 10 O s
155 -1.284551 7 N s 246 -1.025316 11 N s
159 0.999566 7 N s 231 -0.853570 10 O d 2
108 -0.838519 5 C pz 223 0.821825 10 O s
Vector 264 Occ=0.000000D+00 E= 6.489641D+00
MO Center= -7.2D-01, -8.7D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.825179 2 N s 74 -0.607294 3 O d 0
21 -0.590692 1 O d 1 103 0.534162 5 C py
75 0.506809 3 O d 1 38 0.484183 2 N px
79 0.400111 3 O d 0 26 0.378089 1 O d 1
37 0.347680 2 N s 80 -0.341097 3 O d 1
Vector 265 Occ=0.000000D+00 E= 6.546360D+00
MO Center= -3.8D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.113493 11 N s 37 -1.004323 2 N s
19 0.923931 1 O d -1 41 -0.859768 2 N s
192 -0.803705 9 C s 250 0.807692 11 N s
104 0.778140 5 C pz 196 -0.648098 9 C s
132 -0.639200 6 N s 40 0.632996 2 N pz
Vector 266 Occ=0.000000D+00 E= 6.590010D+00
MO Center= -1.6D-01, -1.9D+00, 1.4D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.312634 1 O s 14 1.151639 1 O s
11 -0.916838 1 O px 275 -0.802834 13 H s
37 -0.732997 2 N s 250 -0.729848 11 N s
101 0.679973 5 C s 246 -0.673568 11 N s
105 0.652671 5 C s 196 -0.646424 9 C s
Vector 267 Occ=0.000000D+00 E= 6.675721D+00
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.875274 10 O d 0 234 -0.674874 10 O d 0
230 -0.561874 10 O d 1 220 -0.496378 10 O px
207 -0.466549 9 C d 0 231 -0.433102 10 O d 2
235 0.429911 10 O d 1 236 0.331372 10 O d 2
208 0.315553 9 C d 1 222 -0.314012 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.729662D+00
MO Center= -4.8D-01, -1.3D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.679100 7 N s 64 -1.329439 3 O s
40 1.278811 2 N pz 103 -1.165540 5 C py
68 -1.158534 3 O s 132 -1.151143 6 N s
14 1.096178 1 O s 101 1.068322 5 C s
66 0.967606 3 O py 10 0.919143 1 O s
Vector 269 Occ=0.000000D+00 E= 6.769491D+00
MO Center= -6.3D-01, -1.0D+00, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.808000 2 N s 64 -2.347420 3 O s
10 -2.202772 1 O s 68 -1.381516 3 O s
66 1.327385 3 O py 83 1.271581 4 H s
196 1.266872 9 C s 105 -0.913540 5 C s
275 0.902899 13 H s 11 0.858404 1 O px
Vector 270 Occ=0.000000D+00 E= 6.813353D+00
MO Center= -8.0D-01, -7.4D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.381450 1 O s 39 2.063733 2 N py
68 -1.997296 3 O s 64 -1.711189 3 O s
10 1.687513 1 O s 43 1.424424 2 N py
132 1.142102 6 N s 159 -1.110735 7 N s
104 -0.920696 5 C pz 38 -0.898420 2 N px
Vector 271 Occ=0.000000D+00 E= 6.851774D+00
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.582540 9 C s 219 -2.598138 10 O s
132 2.251042 6 N s 159 -2.066311 7 N s
223 -1.700159 10 O s 222 -1.537639 10 O pz
196 1.256622 9 C s 250 -1.032930 11 N s
246 -1.024817 11 N s 230 0.886331 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.896824D+00
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.312995 9 C d -1 221 1.057644 10 O py
228 -0.980480 10 O d -1 233 0.954129 10 O d -1
246 0.790099 11 N s 248 0.784007 11 N py
205 -0.630123 9 C d -2 192 -0.575360 9 C s
155 -0.550917 7 N s 157 0.531207 7 N py
Vector 273 Occ=0.000000D+00 E= 7.006731D+00
MO Center= -8.9D-01, -5.7D-01, 2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.285763 3 O s 83 2.020692 4 H s
67 -1.724014 3 O pz 14 -1.678242 1 O s
39 -1.452205 2 N py 43 -1.187962 2 N py
12 -1.122319 1 O py 64 -1.092503 3 O s
78 0.985057 3 O d -1 73 -0.929318 3 O d -1
Vector 274 Occ=0.000000D+00 E= 7.027512D+00
MO Center= -3.0D-01, -1.6D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.336894 2 N s 275 -1.678325 13 H s
12 -1.545064 1 O py 14 -1.387048 1 O s
159 1.328796 7 N s 10 0.918047 1 O s
23 0.894411 1 O d -2 18 -0.874129 1 O d -2
132 -0.800345 6 N s 192 0.790066 9 C s
Vector 275 Occ=0.000000D+00 E= 2.352795D+01
MO Center= 1.0D-01, 4.8D-02, -1.4D-01, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.023097 5 C s 92 -1.828314 5 C s
101 -1.661987 5 C s 246 1.259873 11 N s
192 -1.206429 9 C s 37 1.020581 2 N s
184 1.004382 9 C s 183 -0.907763 9 C s
219 0.883879 10 O s 97 -0.868064 5 C s
Vector 276 Occ=0.000000D+00 E= 2.372379D+01
MO Center= 6.6D-01, 4.8D-01, -1.3D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.043293 9 C s 183 -1.832210 9 C s
219 1.718767 10 O s 192 -1.207537 9 C s
196 1.111104 9 C s 188 -1.056489 9 C s
105 -1.044329 5 C s 93 -1.015317 5 C s
195 0.934169 9 C pz 92 0.910044 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498557D+01
MO Center= -2.0D-01, 6.3D-01, 8.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.511602 5 C s 147 -1.371352 7 N s
29 -1.315277 2 N s 146 1.290331 7 N s
28 1.234889 2 N s 120 -1.138888 6 N s
119 1.072221 6 N s 250 -0.852732 11 N s
128 -0.843300 6 N s 192 0.786610 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516886D+01
MO Center= -2.5D-01, 2.1D-01, 3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.731174 2 N s 28 1.616333 2 N s
147 1.396613 7 N s 146 -1.306894 7 N s
192 -0.643502 9 C s 250 0.610350 11 N s
104 0.603033 5 C pz 41 -0.593770 2 N s
37 -0.510195 2 N s 33 0.507233 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520553D+01
MO Center= 6.6D-02, 4.9D-01, -3.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.413986 11 N s 120 1.330193 6 N s
237 -1.324681 11 N s 119 -1.244358 6 N s
147 -0.995163 7 N s 146 0.930401 7 N s
159 0.883255 7 N s 128 0.840133 6 N s
29 -0.722920 2 N s 103 -0.711051 5 C py
Vector 280 Occ=0.000000D+00 E= 3.529288D+01
MO Center= 1.9D-01, 3.5D-01, -4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.687758 11 N s 237 1.576954 11 N s
120 1.407755 6 N s 119 -1.313422 6 N s
246 -1.062266 11 N s 128 0.956311 6 N s
103 -0.663891 5 C py 147 -0.663955 7 N s
195 0.653750 9 C pz 146 0.619161 7 N s
Vector 281 Occ=0.000000D+00 E= 4.953081D+01
MO Center= -2.4D-01, -1.8D+00, 1.5D+00, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.144002 1 O s 41 -2.073541 2 N s
1 2.050969 1 O s 14 1.084127 1 O s
56 -0.961494 3 O s 55 0.919867 3 O s
10 -0.784348 1 O s 68 0.707183 3 O s
108 0.500330 5 C pz 196 0.473341 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956133D+01
MO Center= -8.9D-01, -5.1D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.128940 3 O s 55 2.035216 3 O s
68 1.296454 3 O s 64 -0.976356 3 O s
2 0.955484 1 O s 1 -0.913332 1 O s
41 -0.796086 2 N s 132 0.631349 6 N s
14 -0.611288 1 O s 44 -0.570321 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.966850D+01
MO Center= 1.3D+00, 7.7D-01, -2.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.335336 10 O s 210 2.231002 10 O s
195 -0.768255 9 C pz 219 -0.713349 10 O s
128 -0.524029 6 N s 223 -0.462715 10 O s
105 -0.448291 5 C s 215 0.422804 10 O s
155 0.413855 7 N s 193 0.405834 9 C px
center of mass
--------------
x = 0.12383224 y = 0.05107605 z = -0.05023396
moments of inertia (a.u.)
------------------
1778.714567262023 -92.119150065306 506.285486706318
-92.119150065306 1408.627981199955 481.345728380207
506.285486706318 481.345728380207 892.829580243504
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.784954 -3.954558 -3.954558 7.124162
1 0 1 0 -0.708665 -0.958267 -0.958267 1.207869
1 0 0 1 0.781480 1.108322 1.108322 -1.435164
2 2 0 0 -29.177345 -83.646368 -83.646368 138.115391
2 1 1 0 4.051937 -22.688248 -22.688248 49.428434
2 1 0 1 -7.794430 128.104766 128.104766 -264.003961
2 0 2 0 -10.109833 -178.184874 -178.184874 346.259914
2 0 1 1 -12.007702 121.222373 121.222373 -254.452448
2 0 0 2 -17.005371 -306.574055 -306.574055 596.142739
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.115081 -3.932965 2.584449 -0.000475 -0.001603 0.001939
2 N -0.904850 -1.529349 2.398088 0.004065 -0.001079 -0.005150
3 O -2.073451 -0.398431 4.345983 -0.001593 0.003124 0.006505
4 H -2.507756 -1.690293 5.605505 -0.000794 0.000532 -0.000853
5 C -0.157157 -0.174804 0.457435 -0.004169 0.002899 -0.000444
6 N -0.810326 2.405256 0.317780 0.003336 -0.003687 -0.002227
7 N 0.106906 3.193609 -1.683698 -0.000575 0.002067 0.000081
8 H -0.148308 5.052747 -2.222284 -0.000653 -0.000158 0.000528
9 C 1.573674 1.181667 -3.178401 -0.001770 0.001558 0.001553
10 O 2.617744 1.487701 -5.091168 0.001376 0.000530 -0.002374
11 N 1.224322 -0.890416 -1.547040 0.000422 -0.002045 0.001677
12 H 2.061120 -2.598520 -1.848163 0.000393 -0.000880 0.000527
13 H -1.526053 -5.101387 2.245560 0.000434 -0.001258 -0.001761
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.25 |
----------------------------------------
| WALL | 0.03 | 28.30 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -522.55374649 -3.3D-04 0.00707 0.00128 0.03991 0.15799 2018.5
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34247 0.00271
2 Stretch 1 13 0.98588 0.00078
3 Stretch 2 3 1.34279 0.00707
4 Stretch 2 5 1.31338 0.00019
5 Stretch 3 4 0.98204 -0.00076
6 Stretch 5 6 1.41032 -0.00205
7 Stretch 5 11 1.34274 -0.00018
8 Stretch 6 7 1.23750 -0.00075
9 Stretch 7 8 1.03313 -0.00021
10 Stretch 7 9 1.53675 -0.00036
11 Stretch 9 10 1.16448 0.00279
12 Stretch 9 11 1.40774 0.00229
13 Stretch 11 12 1.01907 0.00087
14 Bend 1 2 3 120.61363 0.00023
15 Bend 1 2 5 118.73411 0.00012
16 Bend 2 1 13 110.18643 0.00098
17 Bend 2 3 4 108.57386 0.00020
18 Bend 2 5 6 119.70184 0.00024
19 Bend 2 5 11 128.88670 -0.00030
20 Bend 3 2 5 119.71801 -0.00032
21 Bend 5 6 7 105.96660 0.00244
22 Bend 5 11 9 109.64943 -0.00106
23 Bend 5 11 12 127.60756 0.00022
24 Bend 6 5 11 111.41128 0.00007
25 Bend 6 7 8 120.38822 -0.00004
26 Bend 6 7 9 113.89510 -0.00071
27 Bend 7 9 10 126.20497 0.00030
28 Bend 7 9 11 99.07180 -0.00074
29 Bend 8 7 9 125.71635 0.00075
30 Bend 9 11 12 122.54217 0.00083
31 Bend 10 9 11 134.72225 0.00044
32 Torsion 1 2 3 4 -11.72696 -0.00037
33 Torsion 1 2 5 6 -175.37036 -0.00020
34 Torsion 1 2 5 11 4.45981 -0.00040
35 Torsion 2 5 6 7 -179.41825 0.00007
36 Torsion 2 5 11 9 179.80313 -0.00001
37 Torsion 2 5 11 12 -5.29505 0.00001
38 Torsion 3 2 1 13 82.50500 0.00077
39 Torsion 3 2 5 6 -6.35976 -0.00000
40 Torsion 3 2 5 11 173.47040 -0.00020
41 Torsion 4 3 2 5 179.47246 -0.00057
42 Torsion 5 2 1 13 -108.58597 0.00091
43 Torsion 5 6 7 8 179.01708 -0.00017
44 Torsion 5 6 7 9 -0.78498 -0.00016
45 Torsion 5 11 9 7 -0.08407 0.00010
46 Torsion 5 11 9 10 179.55506 0.00003
47 Torsion 6 5 11 9 -0.35533 -0.00020
48 Torsion 6 5 11 12 174.54649 -0.00017
49 Torsion 6 7 9 10 -179.10708 0.00008
50 Torsion 6 7 9 11 0.57515 0.00002
51 Torsion 7 6 5 11 0.72375 0.00023
52 Torsion 7 9 11 12 -175.29378 0.00011
53 Torsion 8 7 9 10 1.10322 0.00009
54 Torsion 8 7 9 11 -179.21455 0.00003
55 Torsion 10 9 11 12 4.34535 0.00004
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2020.5
Time prior to 1st pass: 2020.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5530503303 -9.92D+02 5.99D-04 5.93D-03 2033.6
d= 0,ls=0.0,diis 2 -522.5540034117 -9.53D-04 5.17D-05 9.61D-05 2046.7
d= 0,ls=0.0,diis 3 -522.5539973027 6.11D-06 3.31D-05 1.93D-04 2059.9
d= 0,ls=0.0,diis 4 -522.5540154064 -1.81D-05 1.29D-05 2.76D-05 2073.0
d= 0,ls=0.0,diis 5 -522.5540176407 -2.23D-06 6.90D-06 7.02D-06 2086.2
d= 0,ls=0.0,diis 6 -522.5540184198 -7.79D-07 1.84D-06 5.72D-07 2099.2
Total DFT energy = -522.554018419818
One electron energy = -1615.141131923616
Coulomb energy = 688.733205866455
Exchange-Corr. energy = -65.098303480727
Nuclear repulsion energy = 468.952211118069
Numeric. integr. density = 66.000008295327
Total iterative time = 78.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962303D+01
MO Center= -4.8D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551333 1 O s 2 0.469655 1 O s
41 -0.029856 2 N s 14 0.027243 1 O s
Vector 2 Occ=2.000000D+00 E=-1.961998D+01
MO Center= -1.1D+00, -2.2D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551330 3 O s 56 0.469646 3 O s
68 0.030635 3 O s 41 -0.029451 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953944D+01
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495332D+01
MO Center= -4.8D-01, -8.1D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557513 2 N s 29 0.465559 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487761D+01
MO Center= 6.3D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557314 7 N s 147 0.465638 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485500D+01
MO Center= -4.3D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557327 6 N s 120 0.465694 6 N s
128 -0.031776 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480071D+01
MO Center= 6.4D-01, -4.7D-01, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557361 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075190D+01
MO Center= -9.6D-02, -9.6D-02, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462920 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073545D+01
MO Center= 8.3D-01, 6.3D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563075 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.631335D+00
MO Center= -5.1D-01, -9.7D-01, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362257 2 N s 6 0.280078 1 O s
60 0.264252 3 O s 41 0.248639 2 N s
10 0.215863 1 O s 64 0.207348 3 O s
68 -0.175496 3 O s 37 0.170505 2 N s
29 -0.129651 2 N s 14 -0.121684 1 O s
Vector 11 Occ=2.000000D+00 E=-1.569199D+00
MO Center= -6.3D-03, 1.0D+00, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330411 7 N s 124 0.310755 6 N s
128 0.176245 6 N s 155 0.175001 7 N s
188 0.134150 9 C s 97 0.129506 5 C s
242 0.125350 11 N s 246 0.121656 11 N s
147 -0.119657 7 N s 120 -0.112905 6 N s
Vector 12 Occ=2.000000D+00 E=-1.494820D+00
MO Center= -5.7D-01, -1.1D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.381445 3 O s 6 0.364942 1 O s
64 -0.315332 3 O s 10 0.307272 1 O s
68 0.196858 3 O s 14 -0.152280 1 O s
56 0.131311 3 O s 2 -0.125913 1 O s
35 -0.115376 2 N py 43 -0.109914 2 N py
Vector 13 Occ=2.000000D+00 E=-1.486452D+00
MO Center= 1.0D+00, 7.1D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.457521 10 O s 219 0.317131 10 O s
188 0.261797 9 C s 211 -0.159008 10 O s
124 -0.118142 6 N s 218 0.104020 10 O pz
184 -0.099328 9 C s 210 -0.099486 10 O s
191 -0.091282 9 C pz 187 -0.086474 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401536D+00
MO Center= 2.9D-01, -4.4D-02, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.378480 11 N s 246 0.252371 11 N s
97 0.241278 5 C s 151 -0.200440 7 N s
238 -0.138671 11 N s 6 -0.118389 1 O s
124 -0.106807 6 N s 10 -0.101051 1 O s
215 -0.096117 10 O s 93 -0.090212 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320490D+00
MO Center= -2.0D-01, -4.0D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252039 2 N s 242 -0.215088 11 N s
37 0.211365 2 N s 97 0.210927 5 C s
60 -0.197095 3 O s 246 -0.184959 11 N s
64 -0.169101 3 O s 6 -0.167616 1 O s
10 -0.142656 1 O s 41 -0.140780 2 N s
Vector 16 Occ=2.000000D+00 E=-1.215151D+00
MO Center= -8.8D-02, 8.3D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.307893 7 N s 124 -0.267021 6 N s
155 0.267362 7 N s 128 -0.258126 6 N s
33 0.190764 2 N s 37 0.137270 2 N s
41 -0.131589 2 N s 99 -0.128946 5 C py
196 0.128410 9 C s 132 0.123147 6 N s
Vector 17 Occ=2.000000D+00 E=-1.110587D+00
MO Center= 2.8D-01, 4.8D-01, -6.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.364691 7 N s 132 -0.290646 6 N s
188 -0.220089 9 C s 196 -0.190935 9 C s
242 0.152416 11 N s 244 -0.149301 11 N py
154 0.141185 7 N pz 126 0.132874 6 N py
105 0.131058 5 C s 192 -0.129561 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086013D+00
MO Center= -1.6D-01, -3.2D-01, 4.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.236025 5 C s 33 -0.177084 2 N s
36 -0.148539 2 N pz 8 -0.138985 1 O py
60 0.137933 3 O s 37 -0.134897 2 N s
245 0.131466 11 N pz 64 0.129912 3 O s
63 0.122040 3 O pz 101 0.113326 5 C s
Vector 19 Occ=2.000000D+00 E=-1.064585D+00
MO Center= -2.4D-01, -9.9D-01, 9.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219584 1 O py 35 -0.186708 2 N py
4 0.146934 1 O py 63 0.144970 3 O pz
159 -0.141452 7 N s 12 0.127910 1 O py
31 -0.122634 2 N py 34 0.112748 2 N px
275 -0.112136 13 H s 59 0.097658 3 O pz
Vector 20 Occ=2.000000D+00 E=-1.011305D+00
MO Center= -1.7D-01, -3.1D-01, 5.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.196487 2 N pz 63 -0.185707 3 O pz
245 0.182899 11 N pz 100 -0.175674 5 C pz
188 -0.157791 9 C s 132 0.155737 6 N s
159 -0.149475 7 N s 32 0.131074 2 N pz
59 -0.124192 3 O pz 241 0.122757 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.855435D-01
MO Center= -1.4D-01, 4.8D-01, 7.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.175696 6 N pz 153 0.170215 7 N py
99 0.158609 5 C py 128 0.134992 6 N s
154 -0.133629 7 N pz 174 0.130400 8 H s
126 -0.128463 6 N py 123 0.120794 6 N pz
149 0.118553 7 N py 36 0.110561 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.631695D-01
MO Center= -2.7D-01, -2.1D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.173373 2 N px 159 0.160715 7 N s
35 0.151199 2 N py 10 0.150002 1 O s
98 0.135546 5 C px 7 0.123126 1 O px
125 0.118224 6 N px 37 -0.116978 2 N s
30 0.114257 2 N px 38 0.114496 2 N px
Vector 23 Occ=2.000000D+00 E=-9.423337D-01
MO Center= 5.5D-01, 2.3D-01, -9.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259413 11 N py 159 0.210271 7 N s
153 0.195300 7 N py 265 -0.188434 12 H s
190 -0.185394 9 C py 240 0.176708 11 N py
132 -0.156108 6 N s 264 -0.132830 12 H s
149 0.130067 7 N py 186 -0.126506 9 C py
Vector 24 Occ=2.000000D+00 E=-9.174154D-01
MO Center= -8.5D-03, 2.9D-01, -1.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186600 7 N px 10 -0.158939 1 O s
159 -0.150570 7 N s 7 -0.149513 1 O px
125 0.149849 6 N px 156 0.130143 7 N px
148 0.120666 7 N px 6 -0.109044 1 O s
189 0.108182 9 C px 11 -0.104851 1 O px
Vector 25 Occ=2.000000D+00 E=-8.619444D-01
MO Center= -8.0D-01, -5.1D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.315478 7 N s 132 0.286996 6 N s
64 -0.278660 3 O s 62 -0.260170 3 O py
60 -0.190267 3 O s 66 -0.182827 3 O py
58 -0.181583 3 O py 83 0.141992 4 H s
9 0.131616 1 O pz 63 0.127337 3 O pz
Vector 26 Occ=2.000000D+00 E=-8.545461D-01
MO Center= 1.3D+00, 7.7D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432910 10 O s 215 0.294667 10 O s
218 -0.287837 10 O pz 188 -0.222212 9 C s
214 -0.208216 10 O pz 192 -0.181067 9 C s
216 0.170579 10 O px 191 0.166073 9 C pz
222 -0.149451 10 O pz 212 0.122956 10 O px
Vector 27 Occ=2.000000D+00 E=-8.198520D-01
MO Center= 3.4D-01, -3.2D-03, -4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.174545 1 O px 189 0.173075 9 C px
216 0.169316 10 O px 10 0.148771 1 O s
11 0.131441 1 O px 220 0.132011 10 O px
3 0.120848 1 O px 218 0.116510 10 O pz
185 0.115847 9 C px 212 0.113638 10 O px
Vector 28 Occ=2.000000D+00 E=-8.163752D-01
MO Center= -5.6D-02, -4.0D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.226831 1 O px 10 0.186478 1 O s
11 0.169832 1 O px 3 0.157084 1 O px
62 -0.142770 3 O py 152 0.134231 7 N px
125 0.127715 6 N px 6 0.120352 1 O s
243 -0.116770 11 N px 61 -0.109818 3 O px
Vector 29 Occ=2.000000D+00 E=-7.882470D-01
MO Center= -6.4D-02, 1.1D+00, -3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.393301 6 N s 124 0.228768 6 N s
126 0.206106 6 N py 217 0.173800 10 O py
127 0.170359 6 N pz 125 -0.163617 6 N px
155 -0.155466 7 N s 130 0.152124 6 N py
122 0.140125 6 N py 221 0.131014 10 O py
Vector 30 Occ=2.000000D+00 E=-7.754860D-01
MO Center= 2.0D-01, 4.2D-04, -2.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.172413 11 N px 98 -0.170567 5 C px
61 0.157250 3 O px 216 0.155877 10 O px
65 0.137459 3 O px 247 -0.137121 11 N px
102 -0.124306 5 C px 9 0.118377 1 O pz
220 0.117916 10 O px 94 -0.112007 5 C px
Vector 31 Occ=2.000000D+00 E=-7.686767D-01
MO Center= -3.4D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.378233 1 O pz 13 0.337016 1 O pz
5 0.259721 1 O pz 132 -0.207742 6 N s
159 0.202369 7 N s 61 -0.185150 3 O px
65 -0.154303 3 O px 62 0.134431 3 O py
196 -0.134876 9 C s 57 -0.127600 3 O px
Vector 32 Occ=2.000000D+00 E=-7.033740D-01
MO Center= 9.1D-01, 8.4D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.357183 10 O py 221 0.288806 10 O py
213 0.245748 10 O py 159 -0.197753 7 N s
128 -0.164819 6 N s 41 0.139613 2 N s
216 -0.114896 10 O px 127 -0.112309 6 N pz
154 0.105160 7 N pz 134 0.102054 6 N py
Vector 33 Occ=2.000000D+00 E=-6.756136D-01
MO Center= -5.3D-02, -2.8D-01, 3.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.219527 3 O px 65 0.202942 3 O px
34 -0.193146 2 N px 243 0.187638 11 N px
247 0.169979 11 N px 38 -0.166772 2 N px
57 0.150521 3 O px 216 -0.145886 10 O px
30 -0.127099 2 N px 239 0.123843 11 N px
Vector 34 Occ=0.000000D+00 E=-5.666920D-01
MO Center= -1.5D-01, 7.0D-01, -3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235788 6 N px 125 0.230165 6 N px
156 -0.231182 7 N px 152 -0.218785 7 N px
34 -0.200499 2 N px 38 -0.185846 2 N px
121 0.151429 6 N px 148 -0.142732 7 N px
131 0.136117 6 N pz 158 -0.134505 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.078433D-01
MO Center= -1.2D-01, 2.4D-01, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.417547 5 C px 98 0.305056 5 C px
129 -0.283925 6 N px 104 0.250833 5 C pz
38 -0.248568 2 N px 41 0.222532 2 N s
125 -0.219149 6 N px 94 0.193113 5 C px
34 -0.189745 2 N px 156 0.176900 7 N px
Vector 36 Occ=0.000000D+00 E=-3.686743D-01
MO Center= 7.6D-01, 4.8D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.492305 9 C px 189 0.327988 9 C px
195 0.274435 9 C pz 220 -0.248277 10 O px
247 -0.246393 11 N px 216 -0.212014 10 O px
185 0.209550 9 C px 102 0.198399 5 C px
191 0.186939 9 C pz 243 -0.166644 11 N px
Vector 37 Occ=0.000000D+00 E=-3.572436D-01
MO Center= -5.6D-01, -1.7D+00, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.102944 2 N s 14 -0.817186 1 O s
10 -0.591370 1 O s 37 0.510385 2 N s
276 0.512414 13 H s 6 -0.266805 1 O s
43 -0.255338 2 N py 132 -0.235953 6 N s
11 0.232552 1 O px 39 -0.231083 2 N py
Vector 38 Occ=0.000000D+00 E=-3.436446D-01
MO Center= -5.9D-01, -4.3D-01, 1.3D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.785185 3 O s 132 0.654790 6 N s
84 -0.495461 4 H s 64 0.478799 3 O s
41 -0.467429 2 N s 128 0.384128 6 N s
103 -0.288425 5 C py 43 -0.267084 2 N py
60 0.255220 3 O s 159 -0.248307 7 N s
Vector 39 Occ=0.000000D+00 E=-3.240835D-01
MO Center= 3.0D-01, 1.6D-01, -4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.800864 9 C s 41 0.784445 2 N s
132 0.635312 6 N s 37 0.574419 2 N s
155 0.551182 7 N s 246 0.528142 11 N s
192 -0.481743 9 C s 14 -0.398947 1 O s
266 -0.376745 12 H s 162 -0.369027 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.122479D-01
MO Center= -6.6D-01, -6.9D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.966448 2 N s 37 0.841441 2 N s
132 -0.722338 6 N s 105 -0.592905 5 C s
84 -0.523494 4 H s 175 0.387171 8 H s
155 -0.376885 7 N s 276 -0.357750 13 H s
250 -0.352272 11 N s 33 0.342590 2 N s
Vector 41 Occ=0.000000D+00 E=-2.930011D-01
MO Center= -2.0D-01, 1.0D+00, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.282435 7 N s 132 -1.153455 6 N s
175 -0.721024 8 H s 105 0.699169 5 C s
84 -0.584712 4 H s 68 0.466814 3 O s
44 -0.387723 2 N pz 155 0.376415 7 N s
41 0.360220 2 N s 176 -0.354728 8 H s
Vector 42 Occ=0.000000D+00 E=-2.808156D-01
MO Center= 1.8D-01, -2.2D-01, -3.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.910760 5 C s 159 0.833284 7 N s
132 -0.760462 6 N s 266 -0.642596 12 H s
196 0.554889 9 C s 192 -0.501086 9 C s
44 -0.405722 2 N pz 68 0.371630 3 O s
14 -0.362105 1 O s 101 -0.334989 5 C s
Vector 43 Occ=0.000000D+00 E=-2.612167D-01
MO Center= -1.7D-01, -1.1D+00, 7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.826710 9 C s 132 0.798814 6 N s
84 0.700505 4 H s 276 -0.636665 13 H s
68 -0.517306 3 O s 14 0.475645 1 O s
106 0.466676 5 C px 266 0.443988 12 H s
267 0.426357 12 H s 85 0.420861 4 H s
Vector 44 Occ=0.000000D+00 E=-2.430201D-01
MO Center= 2.0D-01, 1.2D-01, -6.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.435961 9 C s 132 -1.003963 6 N s
105 -0.789580 5 C s 192 0.762717 9 C s
108 0.637701 5 C pz 162 0.602016 7 N pz
253 0.566343 11 N pz 250 0.562412 11 N s
41 -0.525779 2 N s 106 0.454956 5 C px
Vector 45 Occ=0.000000D+00 E=-2.372321D-01
MO Center= 1.5D-01, 6.3D-01, -3.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.344850 9 C s 105 -1.052231 5 C s
192 0.795293 9 C s 68 -0.790855 3 O s
108 -0.728888 5 C pz 14 0.638623 1 O s
41 0.464203 2 N s 84 0.445249 4 H s
43 0.407932 2 N py 44 0.400964 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.281758D-01
MO Center= 2.7D-01, 2.0D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.477641 6 N s 41 1.249168 2 N s
108 -1.096782 5 C pz 276 0.942457 13 H s
106 0.883692 5 C px 159 -0.873576 7 N s
162 -0.683563 7 N pz 196 -0.683982 9 C s
14 -0.624852 1 O s 223 -0.544821 10 O s
Vector 47 Occ=0.000000D+00 E=-2.122574D-01
MO Center= 7.6D-02, -3.1D-01, -9.7D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.714017 2 N s 107 1.841807 5 C py
14 -1.147611 1 O s 101 1.103919 5 C s
196 -1.061794 9 C s 108 -0.846943 5 C pz
134 0.747178 6 N py 135 -0.714031 6 N pz
159 -0.713619 7 N s 68 -0.634043 3 O s
Vector 48 Occ=0.000000D+00 E=-1.927201D-01
MO Center= -7.2D-01, -5.8D-01, -6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.390155 6 N s 159 -6.261459 7 N s
162 -2.088984 7 N pz 135 -1.744812 6 N pz
107 -1.378499 5 C py 105 1.242062 5 C s
108 1.106750 5 C pz 160 1.007729 7 N px
133 0.993569 6 N px 161 0.942126 7 N py
Vector 49 Occ=0.000000D+00 E=-1.897418D-01
MO Center= 6.1D-01, 7.2D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.780009 6 N s 159 -3.420226 7 N s
162 -1.271876 7 N pz 14 -1.160654 1 O s
135 -0.971412 6 N pz 252 0.833792 11 N py
107 -0.817223 5 C py 161 0.667856 7 N py
43 -0.652623 2 N py 105 0.642438 5 C s
Vector 50 Occ=0.000000D+00 E=-1.815863D-01
MO Center= -7.5D-02, -7.1D-03, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.615558 6 N s 159 -2.161224 7 N s
105 1.193468 5 C s 253 -1.162277 11 N pz
107 -0.999509 5 C py 276 -0.810589 13 H s
250 -0.764276 11 N s 106 0.738587 5 C px
161 0.726146 7 N py 160 0.690615 7 N px
Vector 51 Occ=0.000000D+00 E=-1.733265D-01
MO Center= 2.8D-02, 5.6D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.606759 6 N s 159 -2.337612 7 N s
108 -2.165323 5 C pz 41 1.892882 2 N s
68 -1.634249 3 O s 250 -1.516658 11 N s
199 1.026486 9 C pz 84 0.945932 4 H s
161 0.924348 7 N py 44 0.898284 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.601611D-01
MO Center= 6.9D-01, 2.3D-02, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.968404 9 C s 41 -2.988086 2 N s
108 1.959901 5 C pz 198 -1.793847 9 C py
68 1.309223 3 O s 101 -1.215362 5 C s
252 1.082649 11 N py 132 -0.943526 6 N s
161 0.920713 7 N py 199 0.847757 9 C pz
Vector 53 Occ=0.000000D+00 E=-1.564903D-01
MO Center= -4.6D-01, -9.3D-01, 6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.548946 2 N s 68 -3.086636 3 O s
108 -2.921777 5 C pz 159 2.786590 7 N s
196 -2.083858 9 C s 106 1.983165 5 C px
44 1.689615 2 N pz 14 -1.548145 1 O s
267 -1.295154 12 H s 132 -1.250795 6 N s
Vector 54 Occ=0.000000D+00 E=-1.524413D-01
MO Center= 1.8D-01, -8.4D-02, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.086091 9 C s 252 -1.900138 11 N py
108 1.821404 5 C pz 107 1.128578 5 C py
197 -0.978023 9 C px 43 -0.892554 2 N py
106 -0.876895 5 C px 14 -0.835138 1 O s
250 -0.816072 11 N s 161 -0.724922 7 N py
Vector 55 Occ=0.000000D+00 E=-1.417442D-01
MO Center= -4.5D-01, -1.8D-01, 1.4D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.445204 2 N s 44 2.095376 2 N pz
196 -1.865648 9 C s 68 -1.767220 3 O s
105 1.555331 5 C s 199 -1.492139 9 C pz
43 -1.406651 2 N py 85 -1.302129 4 H s
250 1.088692 11 N s 276 -1.038307 13 H s
Vector 56 Occ=0.000000D+00 E=-1.299631D-01
MO Center= -3.6D-01, -3.1D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.697406 7 N s 132 -5.134168 6 N s
68 2.579844 3 O s 107 -2.397051 5 C py
41 -1.979473 2 N s 42 1.980916 2 N px
161 -1.900806 7 N py 135 1.834927 6 N pz
44 -1.761644 2 N pz 196 1.702062 9 C s
Vector 57 Occ=0.000000D+00 E=-1.211372D-01
MO Center= -2.6D-01, 9.4D-01, -2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 -1.861781 8 H s 132 1.776885 6 N s
42 1.724207 2 N px 107 1.591967 5 C py
161 1.536392 7 N py 134 -1.441707 6 N py
106 -1.220993 5 C px 41 1.147571 2 N s
43 -0.946608 2 N py 253 -0.877686 11 N pz
Vector 58 Occ=0.000000D+00 E=-1.190991D-01
MO Center= 2.2D-01, -8.3D-01, 8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.161270 9 C s 250 -3.059700 11 N s
267 -2.670913 12 H s 107 -1.590845 5 C py
68 1.292073 3 O s 162 1.192464 7 N pz
198 -1.163218 9 C py 85 1.083219 4 H s
105 -1.049080 5 C s 84 -1.018126 4 H s
Vector 59 Occ=0.000000D+00 E=-1.111510D-01
MO Center= 3.2D-01, 6.0D-01, -3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.057399 5 C s 196 -5.259433 9 C s
108 -3.375981 5 C pz 199 -2.256877 9 C pz
43 2.101706 2 N py 197 2.103090 9 C px
250 -2.111402 11 N s 14 2.070961 1 O s
106 1.728196 5 C px 160 -1.355053 7 N px
Vector 60 Occ=0.000000D+00 E=-1.089611D-01
MO Center= 4.4D-01, 3.3D-02, -4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.665857 5 C s 108 -3.286963 5 C pz
267 -2.861476 12 H s 132 -2.427757 6 N s
196 -2.168496 9 C s 43 2.112369 2 N py
106 2.071750 5 C px 14 2.044239 1 O s
199 -1.977401 9 C pz 134 1.645745 6 N py
Vector 61 Occ=0.000000D+00 E=-1.039760D-01
MO Center= -1.0D-01, 1.6D-02, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.892006 9 C s 159 -7.677139 7 N s
132 6.198944 6 N s 108 5.270365 5 C pz
41 -5.020833 2 N s 105 -4.125600 5 C s
199 4.065405 9 C pz 107 -2.718548 5 C py
106 -2.370540 5 C px 162 -2.368867 7 N pz
Vector 62 Occ=0.000000D+00 E=-9.989825D-02
MO Center= -1.5D-01, 8.1D-01, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.772697 5 C s 196 -4.028481 9 C s
199 -2.383366 9 C pz 250 -2.294142 11 N s
159 2.157831 7 N s 132 -2.080012 6 N s
108 -1.928596 5 C pz 176 -1.477529 8 H s
107 1.398016 5 C py 197 1.279873 9 C px
Vector 63 Occ=0.000000D+00 E=-9.001026D-02
MO Center= -1.4D-01, 8.6D-01, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.444973 9 C s 105 -7.974206 5 C s
132 -4.846045 6 N s 159 4.761534 7 N s
107 -4.587539 5 C py 108 4.436002 5 C pz
135 3.293675 6 N pz 199 3.253382 9 C pz
41 -3.216448 2 N s 160 -3.086179 7 N px
Vector 64 Occ=0.000000D+00 E=-8.112654D-02
MO Center= -7.0D-01, -9.4D-01, 7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.471903 6 N s 107 5.336660 5 C py
43 -4.605703 2 N py 41 4.566227 2 N s
159 -4.073088 7 N s 196 -3.988302 9 C s
162 -3.020058 7 N pz 250 2.968671 11 N s
14 -2.446457 1 O s 252 -2.166036 11 N py
Vector 65 Occ=0.000000D+00 E=-7.456007D-02
MO Center= -1.1D-01, -1.5D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.743932 6 N s 159 -4.750659 7 N s
43 -3.720989 2 N py 196 -3.141135 9 C s
108 -2.789513 5 C pz 14 -2.685848 1 O s
106 -2.442915 5 C px 162 -2.076108 7 N pz
133 1.904888 6 N px 107 1.775271 5 C py
Vector 66 Occ=0.000000D+00 E=-6.197211D-02
MO Center= 4.6D-01, -8.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.291198 7 N s 105 -6.412886 5 C s
132 -6.084411 6 N s 135 3.807794 6 N pz
196 3.183450 9 C s 108 3.079206 5 C pz
107 -2.641157 5 C py 68 2.429743 3 O s
134 -2.409666 6 N py 267 -2.261889 12 H s
Vector 67 Occ=0.000000D+00 E=-5.582849D-02
MO Center= 1.7D-01, -3.1D-01, -4.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.153217 2 N s 196 -8.719580 9 C s
159 7.716457 7 N s 250 7.593490 11 N s
105 -6.722047 5 C s 101 -3.126325 5 C s
68 -3.080966 3 O s 132 -3.006761 6 N s
108 -2.513566 5 C pz 43 2.413185 2 N py
Vector 68 Occ=0.000000D+00 E=-5.237887D-02
MO Center= 4.4D-01, -6.5D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.006907 5 C s 196 -6.933376 9 C s
159 -6.442142 7 N s 132 6.105069 6 N s
44 -5.021373 2 N pz 253 -4.890620 11 N pz
41 -3.840519 2 N s 68 3.558975 3 O s
43 -2.464169 2 N py 252 2.379614 11 N py
Vector 69 Occ=0.000000D+00 E=-4.399569D-02
MO Center= 1.5D-01, 1.3D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.093319 5 C s 41 -4.912255 2 N s
159 3.590712 7 N s 196 -3.320315 9 C s
161 3.224465 7 N py 175 -2.844476 8 H s
68 2.481467 3 O s 253 -2.446314 11 N pz
132 2.304528 6 N s 251 2.245810 11 N px
Vector 70 Occ=0.000000D+00 E=-3.597762D-02
MO Center= -4.9D-01, -1.5D-01, -1.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.253237 5 C s 196 -6.967781 9 C s
159 -5.307152 7 N s 132 5.246353 6 N s
44 3.265875 2 N pz 133 2.847776 6 N px
108 -2.793435 5 C pz 162 -2.390602 7 N pz
250 2.007620 11 N s 42 1.959315 2 N px
Vector 71 Occ=0.000000D+00 E=-3.402895D-02
MO Center= -2.8D-01, -2.7D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.474620 7 N s 132 -10.543392 6 N s
135 5.246448 6 N pz 105 4.821031 5 C s
43 -4.395661 2 N py 134 -3.924682 6 N py
196 -3.457139 9 C s 250 -3.083268 11 N s
162 2.928883 7 N pz 41 -2.461604 2 N s
Vector 72 Occ=0.000000D+00 E=-2.501502D-02
MO Center= 5.2D-02, -1.5D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.942293 2 N s 250 -9.316162 11 N s
105 -8.222991 5 C s 44 -5.370091 2 N pz
196 5.214702 9 C s 108 -4.713584 5 C pz
132 -4.378788 6 N s 14 -3.998958 1 O s
42 4.015910 2 N px 107 3.680988 5 C py
Vector 73 Occ=0.000000D+00 E=-1.906155D-02
MO Center= 5.5D-01, 2.9D-01, -9.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.871643 6 N s 41 10.213067 2 N s
250 5.817906 11 N s 198 5.648046 9 C py
162 5.056098 7 N pz 252 -4.854639 11 N py
159 4.475016 7 N s 266 -4.263015 12 H s
107 3.752937 5 C py 108 -3.378511 5 C pz
Vector 74 Occ=0.000000D+00 E=-9.483434D-03
MO Center= -1.7D-01, -6.7D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 12.218131 5 C pz 196 12.249134 9 C s
105 -10.819979 5 C s 41 -9.210425 2 N s
42 8.228060 2 N px 106 -7.938702 5 C px
68 7.296252 3 O s 44 -6.603116 2 N pz
276 -4.653557 13 H s 15 -4.346838 1 O px
Vector 75 Occ=0.000000D+00 E=-8.717671D-04
MO Center= -7.9D-02, -4.5D-02, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.791287 7 N s 132 -7.325428 6 N s
162 5.204920 7 N pz 135 4.646209 6 N pz
196 -3.901010 9 C s 161 -3.649386 7 N py
43 -3.582104 2 N py 134 -3.421118 6 N py
198 3.425584 9 C py 44 2.686930 2 N pz
Vector 76 Occ=0.000000D+00 E= 7.628995D-03
MO Center= -3.1D-01, 4.8D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.869448 7 N s 250 -13.226172 11 N s
105 10.771908 5 C s 108 -10.150816 5 C pz
196 -7.872344 9 C s 106 7.202441 5 C px
107 -6.085741 5 C py 14 5.005846 1 O s
43 4.920774 2 N py 135 4.738515 6 N pz
Vector 77 Occ=0.000000D+00 E= 2.453297D-02
MO Center= 2.9D-01, 5.9D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.697272 6 N s 196 21.487212 9 C s
41 -19.601959 2 N s 105 -15.811249 5 C s
159 -13.960157 7 N s 108 12.403888 5 C pz
107 -10.192151 5 C py 106 -5.814591 5 C px
199 4.971853 9 C pz 14 4.526108 1 O s
Vector 78 Occ=0.000000D+00 E= 3.204026D-02
MO Center= 8.4D-01, 6.1D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.359107 6 N s 159 -14.605533 7 N s
196 10.195587 9 C s 108 8.545004 5 C pz
105 -7.589054 5 C s 41 -5.702893 2 N s
135 -5.320456 6 N pz 197 -3.943496 9 C px
107 -2.865740 5 C py 161 2.364220 7 N py
Vector 79 Occ=0.000000D+00 E= 4.105195D-02
MO Center= 1.3D-01, 3.3D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.261240 7 N s 134 -5.376144 6 N py
252 -4.934882 11 N py 266 -4.863979 12 H s
43 -4.489640 2 N py 107 4.122288 5 C py
135 3.337675 6 N pz 132 -3.281578 6 N s
108 -2.985371 5 C pz 14 -2.579557 1 O s
Vector 80 Occ=0.000000D+00 E= 4.931847D-02
MO Center= -3.6D-01, 6.5D-01, 4.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 37.385215 6 N s 159 -37.409939 7 N s
41 18.771941 2 N s 196 -12.509112 9 C s
162 -10.920965 7 N pz 108 -10.604468 5 C pz
135 -9.994945 6 N pz 105 9.635086 5 C s
250 -6.305861 11 N s 160 6.089326 7 N px
Vector 81 Occ=0.000000D+00 E= 7.064074D-02
MO Center= 1.3D-01, 7.0D-01, -8.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.217163 7 N s 132 -14.215060 6 N s
161 -11.147000 7 N py 252 -7.949943 11 N py
250 -6.456108 11 N s 41 5.658707 2 N s
43 4.987252 2 N py 266 -4.555048 12 H s
223 -4.401058 10 O s 134 3.920424 6 N py
Vector 82 Occ=0.000000D+00 E= 7.539889D-02
MO Center= 4.4D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.095941 6 N s 250 7.459130 11 N s
159 -7.327743 7 N s 162 -5.762421 7 N pz
161 5.327760 7 N py 223 -4.983972 10 O s
175 -3.887122 8 H s 105 3.156008 5 C s
196 -2.723594 9 C s 44 2.683816 2 N pz
Vector 83 Occ=0.000000D+00 E= 8.537975D-02
MO Center= 1.3D+00, 5.3D-01, -2.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.552948 7 N s 132 30.541336 6 N s
105 -15.350514 5 C s 196 15.355915 9 C s
135 -9.333461 6 N pz 162 -8.756256 7 N pz
199 8.326348 9 C pz 108 6.672750 5 C pz
14 6.453712 1 O s 43 6.213519 2 N py
Vector 84 Occ=0.000000D+00 E= 8.914769D-02
MO Center= 7.7D-01, -2.2D-02, -1.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 25.168041 5 C s 196 -23.981863 9 C s
132 -13.349732 6 N s 14 12.728460 1 O s
43 11.073218 2 N py 108 -10.360300 5 C pz
159 8.834406 7 N s 199 -8.805031 9 C pz
106 6.872665 5 C px 42 -5.441054 2 N px
Vector 85 Occ=0.000000D+00 E= 9.154245D-02
MO Center= 5.3D-01, 4.9D-03, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.038247 5 C s 196 -13.834025 9 C s
159 9.363458 7 N s 132 -8.488829 6 N s
108 -7.019709 5 C pz 14 5.932435 1 O s
107 5.541836 5 C py 199 -5.279167 9 C pz
41 -4.154491 2 N s 197 3.766443 9 C px
Vector 86 Occ=0.000000D+00 E= 1.032821D-01
MO Center= -5.2D-01, -9.2D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.759728 2 N s 68 -16.103858 3 O s
14 -11.181979 1 O s 44 8.096553 2 N pz
132 -7.921108 6 N s 252 -6.228168 11 N py
159 6.092190 7 N s 84 5.502634 4 H s
196 -5.501253 9 C s 70 5.402614 3 O py
Vector 87 Occ=0.000000D+00 E= 1.181862D-01
MO Center= 1.5D-01, 2.3D-01, -4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.698683 6 N s 68 5.449247 3 O s
41 -4.365529 2 N s 252 -4.346161 11 N py
159 -4.192890 7 N s 196 4.005413 9 C s
250 -3.908402 11 N s 135 -3.340362 6 N pz
161 -3.322500 7 N py 44 -3.287764 2 N pz
Vector 88 Occ=0.000000D+00 E= 1.530680D-01
MO Center= -2.8D-03, 1.5D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 52.325164 7 N s 132 -42.827272 6 N s
135 19.594182 6 N pz 68 15.667878 3 O s
134 -13.555342 6 N py 162 12.993925 7 N pz
196 -12.360963 9 C s 14 -11.443888 1 O s
105 9.892371 5 C s 43 -9.595616 2 N py
Vector 89 Occ=0.000000D+00 E= 1.635508D-01
MO Center= -1.7D-01, 8.7D-02, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.633830 3 O s 41 -8.216479 2 N s
43 -7.886489 2 N py 14 -7.753946 1 O s
84 -7.638936 4 H s 70 -5.294482 3 O py
135 5.174595 6 N pz 134 -4.714745 6 N py
42 3.856300 2 N px 159 3.506320 7 N s
Vector 90 Occ=0.000000D+00 E= 1.690265D-01
MO Center= -7.3D-01, 1.2D-01, 1.5D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 48.495075 7 N s 132 -40.489276 6 N s
135 18.243100 6 N pz 162 11.870805 7 N pz
134 -10.732697 6 N py 160 -7.111796 7 N px
133 -7.048450 6 N px 68 -6.829709 3 O s
71 4.116911 3 O pz 41 4.016266 2 N s
Vector 91 Occ=0.000000D+00 E= 2.077481D-01
MO Center= -4.7D-01, -1.3D+00, 8.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.681581 7 N s 132 -20.037135 6 N s
135 8.202302 6 N pz 43 8.155195 2 N py
14 8.079570 1 O s 68 -5.863478 3 O s
162 5.004432 7 N pz 250 -4.385220 11 N s
133 -3.846850 6 N px 107 -3.670303 5 C py
Vector 92 Occ=0.000000D+00 E= 2.157437D-01
MO Center= -5.0D-01, -9.5D-01, 9.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.333053 7 N s 132 -21.181651 6 N s
135 9.797136 6 N pz 162 6.734048 7 N pz
134 -5.828999 6 N py 84 -5.258565 4 H s
133 -4.623096 6 N px 276 -3.657100 13 H s
71 3.599283 3 O pz 160 -3.477924 7 N px
Vector 93 Occ=0.000000D+00 E= 2.459689D-01
MO Center= -4.5D-01, -5.1D-01, 1.1D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.131999 2 N s 196 -11.199412 9 C s
108 -9.998871 5 C pz 44 7.629133 2 N pz
105 7.293680 5 C s 159 7.318716 7 N s
68 -6.696353 3 O s 132 -6.622540 6 N s
84 -5.116115 4 H s 14 -4.352929 1 O s
Vector 94 Occ=0.000000D+00 E= 2.536201D-01
MO Center= 8.3D-02, -5.2D-01, 3.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.913727 7 N s 132 -20.310046 6 N s
135 11.026287 6 N pz 105 9.756895 5 C s
196 -9.051628 9 C s 250 -7.826207 11 N s
162 7.231940 7 N pz 134 -6.930336 6 N py
108 -5.027948 5 C pz 252 4.806523 11 N py
Vector 95 Occ=0.000000D+00 E= 2.581943D-01
MO Center= -1.4D-01, -3.6D-01, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.048073 3 O s 41 -10.645357 2 N s
43 -10.435023 2 N py 44 -9.663678 2 N pz
14 -7.906170 1 O s 42 7.687097 2 N px
196 7.615730 9 C s 132 7.031626 6 N s
250 -6.720075 11 N s 108 6.163517 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.674576D-01
MO Center= -5.5D-02, 9.1D-01, -5.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.589886 6 N s 250 8.164169 11 N s
159 -7.596834 7 N s 175 -5.486277 8 H s
135 -5.009902 6 N pz 14 4.871337 1 O s
161 4.063021 7 N py 162 -3.488445 7 N pz
41 -3.453906 2 N s 44 3.374857 2 N pz
Vector 97 Occ=0.000000D+00 E= 2.756340D-01
MO Center= 4.2D-01, 2.7D-01, -7.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.985047 6 N s 250 3.444881 11 N s
43 -2.735684 2 N py 105 -2.448407 5 C s
103 -1.663119 5 C py 14 -1.575378 1 O s
276 -1.525264 13 H s 44 1.387446 2 N pz
193 1.376779 9 C px 266 -1.361782 12 H s
Vector 98 Occ=0.000000D+00 E= 2.833411D-01
MO Center= 4.7D-01, 5.7D-01, -9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.966452 11 N s 175 7.808958 8 H s
161 -7.480799 7 N py 159 -7.301051 7 N s
266 -6.775545 12 H s 105 -3.846554 5 C s
252 -3.751588 11 N py 198 3.202429 9 C py
246 3.186061 11 N s 104 2.875634 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.937575D-01
MO Center= 4.5D-01, -1.9D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.202434 7 N s 132 7.680861 6 N s
196 3.294574 9 C s 135 -2.647065 6 N pz
43 -2.504999 2 N py 108 2.458067 5 C pz
14 -2.353958 1 O s 68 2.350812 3 O s
192 2.234124 9 C s 44 -2.217612 2 N pz
Vector 100 Occ=0.000000D+00 E= 3.206618D-01
MO Center= -7.1D-02, 1.8D-02, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.551917 2 N s 196 -10.190397 9 C s
108 -9.740216 5 C pz 105 7.832275 5 C s
68 -5.377076 3 O s 106 4.846330 5 C px
107 4.680575 5 C py 101 -4.521376 5 C s
159 -4.246065 7 N s 104 -3.999132 5 C pz
Vector 101 Occ=0.000000D+00 E= 3.322247D-01
MO Center= 6.8D-02, -5.7D-02, 1.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.923196 2 N s 105 -5.657939 5 C s
103 -3.903469 5 C py 266 -3.908533 12 H s
14 -3.876665 1 O s 68 -3.871761 3 O s
101 3.491302 5 C s 196 3.218275 9 C s
134 -2.790435 6 N py 194 2.795012 9 C py
Vector 102 Occ=0.000000D+00 E= 3.367851D-01
MO Center= 1.8D-01, 8.3D-01, -7.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.371937 2 N s 105 -2.675069 5 C s
68 -2.265540 3 O s 102 1.783148 5 C px
104 -1.719770 5 C pz 42 -1.628466 2 N px
106 1.428487 5 C px 251 -1.307931 11 N px
108 -1.240620 5 C pz 160 1.228255 7 N px
Vector 103 Occ=0.000000D+00 E= 3.439660D-01
MO Center= -1.9D-01, 3.5D-01, -1.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.443270 7 N s 132 -6.395941 6 N s
42 -3.037456 2 N px 104 -2.963382 5 C pz
250 -2.950498 11 N s 102 2.705560 5 C px
105 -2.559651 5 C s 135 2.516692 6 N pz
106 2.481688 5 C px 14 2.192518 1 O s
Vector 104 Occ=0.000000D+00 E= 3.631927D-01
MO Center= 9.4D-03, 2.1D-01, -3.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.841770 2 N s 159 9.935519 7 N s
101 -7.230821 5 C s 108 -6.740619 5 C pz
250 -6.257846 11 N s 196 -5.834829 9 C s
194 -4.507558 9 C py 192 4.154461 9 C s
68 -3.285745 3 O s 132 -3.187282 6 N s
Vector 105 Occ=0.000000D+00 E= 3.820699D-01
MO Center= -3.7D-01, 2.6D-01, 4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.587148 11 N s 132 4.752946 6 N s
105 -4.068983 5 C s 159 -4.004816 7 N s
101 -3.145706 5 C s 162 -3.038599 7 N pz
246 2.727337 11 N s 108 2.696712 5 C pz
106 -2.641268 5 C px 104 2.370717 5 C pz
Vector 106 Occ=0.000000D+00 E= 3.919196D-01
MO Center= -2.7D-01, -1.5D-01, 5.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.520871 2 N s 250 -7.972487 11 N s
105 7.631140 5 C s 108 -6.278186 5 C pz
196 -5.927428 9 C s 101 5.401070 5 C s
68 -4.511827 3 O s 14 -4.350466 1 O s
252 -4.105094 11 N py 195 3.702982 9 C pz
Vector 107 Occ=0.000000D+00 E= 3.993937D-01
MO Center= -1.9D-01, -8.3D-02, 3.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.177760 7 N s 43 -8.769507 2 N py
132 -6.926969 6 N s 196 -6.504045 9 C s
14 -5.713433 1 O s 105 5.695634 5 C s
135 5.409606 6 N pz 104 5.268931 5 C pz
134 -4.803599 6 N py 101 4.360889 5 C s
Vector 108 Occ=0.000000D+00 E= 4.174873D-01
MO Center= -1.9D-03, 1.2D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.306099 2 N s 105 -5.220016 5 C s
132 -4.029089 6 N s 104 -3.521253 5 C pz
161 -3.529109 7 N py 44 -3.443761 2 N pz
128 -3.267189 6 N s 252 -3.075954 11 N py
107 2.980397 5 C py 155 2.975378 7 N s
Vector 109 Occ=0.000000D+00 E= 4.281851D-01
MO Center= 2.1D-01, 4.7D-01, 4.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.834467 6 N s 41 -9.770353 2 N s
250 7.367370 11 N s 159 -6.826820 7 N s
252 6.679816 11 N py 101 -6.573716 5 C s
161 5.649457 7 N py 105 -5.272079 5 C s
104 5.026112 5 C pz 108 4.914726 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.336740D-01
MO Center= -1.4D-01, 2.0D-01, 1.2D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.251955 7 N s 105 17.950393 5 C s
132 -17.332330 6 N s 196 -13.060702 9 C s
41 -10.164367 2 N s 101 9.163143 5 C s
135 8.024685 6 N pz 108 -7.913804 5 C pz
134 -5.191547 6 N py 14 4.649657 1 O s
Vector 111 Occ=0.000000D+00 E= 4.504720D-01
MO Center= -3.3D-01, 6.7D-01, 4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -5.010812 6 N s 159 4.843936 7 N s
105 4.801632 5 C s 196 -3.398675 9 C s
14 3.241503 1 O s 106 3.016761 5 C px
101 2.810041 5 C s 250 -2.574255 11 N s
42 -2.490565 2 N px 133 -2.444700 6 N px
Vector 112 Occ=0.000000D+00 E= 4.595889D-01
MO Center= 2.2D-01, 2.3D-01, -4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.856524 9 C s 192 8.645232 9 C s
223 -8.648934 10 O s 105 -8.018962 5 C s
103 6.325739 5 C py 132 -6.021377 6 N s
44 -4.865558 2 N pz 195 -4.735980 9 C pz
108 4.066507 5 C pz 42 3.971709 2 N px
Vector 113 Occ=0.000000D+00 E= 4.784178D-01
MO Center= 3.6D-01, -1.1D-01, -7.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.440778 6 N s 159 -13.710180 7 N s
192 7.940221 9 C s 196 7.954456 9 C s
41 -7.392590 2 N s 101 6.985009 5 C s
135 -6.482146 6 N pz 223 -5.453946 10 O s
252 -5.133285 11 N py 162 -4.669464 7 N pz
Vector 114 Occ=0.000000D+00 E= 4.832749D-01
MO Center= -2.3D-01, -4.4D-01, 6.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.097198 6 N s 159 7.868770 7 N s
41 7.531828 2 N s 196 -5.222639 9 C s
108 -4.790280 5 C pz 105 3.555085 5 C s
68 -3.146697 3 O s 250 -2.887498 11 N s
135 2.770945 6 N pz 14 -2.581092 1 O s
Vector 115 Occ=0.000000D+00 E= 5.113953D-01
MO Center= -2.7D-01, -6.8D-01, 4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.932501 2 N s 192 5.677016 9 C s
14 -5.474319 1 O s 250 -5.120885 11 N s
101 4.354841 5 C s 105 3.985588 5 C s
108 -3.789513 5 C pz 132 -3.651888 6 N s
196 -2.756277 9 C s 248 -2.551904 11 N py
Vector 116 Occ=0.000000D+00 E= 5.255773D-01
MO Center= 4.3D-02, 9.9D-01, -6.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.899808 6 N s 159 -15.415486 7 N s
223 -7.681289 10 O s 105 -6.014683 5 C s
162 -5.050689 7 N pz 195 -4.977287 9 C pz
250 4.652503 11 N s 196 4.369986 9 C s
135 -4.238475 6 N pz 192 4.043733 9 C s
Vector 117 Occ=0.000000D+00 E= 5.376245D-01
MO Center= -2.3D-01, -7.9D-02, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.371365 11 N s 41 -4.552060 2 N s
192 -4.108744 9 C s 108 3.754177 5 C pz
135 -2.672797 6 N pz 157 -2.508844 7 N py
195 -2.461077 9 C pz 68 2.215129 3 O s
248 2.064346 11 N py 223 -1.955512 10 O s
Vector 118 Occ=0.000000D+00 E= 5.415827D-01
MO Center= 3.9D-01, 3.7D-02, -6.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.308186 7 N s 132 -8.810380 6 N s
41 -6.959082 2 N s 192 -6.867459 9 C s
196 -6.534983 9 C s 250 5.187550 11 N s
105 5.020362 5 C s 161 -4.586001 7 N py
157 -3.933879 7 N py 14 3.542909 1 O s
Vector 119 Occ=0.000000D+00 E= 5.543546D-01
MO Center= 4.1D-01, 3.1D-01, -6.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.068105 6 N s 159 -2.760458 7 N s
105 -1.508357 5 C s 102 1.207746 5 C px
247 -1.112593 11 N px 249 -0.916577 11 N pz
196 0.856550 9 C s 133 0.847912 6 N px
162 -0.849220 7 N pz 10 0.840449 1 O s
Vector 120 Occ=0.000000D+00 E= 5.771227D-01
MO Center= 1.6D-01, -4.0D-01, 1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.234649 7 N s 132 -9.253236 6 N s
250 4.081978 11 N s 155 -3.814342 7 N s
37 -3.469948 2 N s 196 -3.153686 9 C s
162 3.108570 7 N pz 101 3.020970 5 C s
192 -2.998459 9 C s 135 2.688637 6 N pz
Vector 121 Occ=0.000000D+00 E= 5.801948D-01
MO Center= 1.5D-01, -8.0D-01, 4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.187288 6 N s 159 -10.117430 7 N s
101 -4.709020 5 C s 155 4.189418 7 N s
246 3.349085 11 N s 37 3.080262 2 N s
162 -2.856191 7 N pz 135 -2.785639 6 N pz
41 2.635152 2 N s 192 -2.487382 9 C s
Vector 122 Occ=0.000000D+00 E= 6.216716D-01
MO Center= 1.3D-01, -2.4D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -8.182068 6 N s 105 8.035597 5 C s
196 -7.140054 9 C s 246 5.293626 11 N s
104 4.179689 5 C pz 192 -4.200014 9 C s
250 4.070814 11 N s 101 3.633037 5 C s
44 3.294646 2 N pz 41 -3.259168 2 N s
Vector 123 Occ=0.000000D+00 E= 6.457356D-01
MO Center= -3.1D-01, 4.3D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.433521 6 N s 159 -10.701205 7 N s
68 -8.228228 3 O s 43 6.058650 2 N py
103 -5.736828 5 C py 161 -5.320155 7 N py
135 -5.153759 6 N pz 250 -5.178630 11 N s
14 4.587379 1 O s 107 -4.427507 5 C py
Vector 124 Occ=0.000000D+00 E= 6.575773D-01
MO Center= 8.5D-02, 3.5D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.840391 2 N s 132 -5.712509 6 N s
159 5.272824 7 N s 103 4.555104 5 C py
250 -4.542794 11 N s 248 -4.263936 11 N py
252 -4.209485 11 N py 266 -3.850108 12 H s
155 -3.619369 7 N s 246 3.038739 11 N s
Vector 125 Occ=0.000000D+00 E= 6.772673D-01
MO Center= 3.6D-01, 1.4D-01, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.070594 6 N s 159 -7.510443 7 N s
41 -5.292539 2 N s 196 4.567512 9 C s
192 4.036234 9 C s 101 -2.970617 5 C s
68 2.735885 3 O s 108 2.728413 5 C pz
105 -2.546126 5 C s 128 2.548167 6 N s
Vector 126 Occ=0.000000D+00 E= 6.925447D-01
MO Center= -1.3D-01, 5.1D-02, 2.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.030620 6 N s 159 -7.911107 7 N s
196 6.305016 9 C s 192 4.456042 9 C s
105 -4.136675 5 C s 101 -3.667582 5 C s
250 -3.403659 11 N s 155 -3.091643 7 N s
128 3.072730 6 N s 41 -3.049089 2 N s
Vector 127 Occ=0.000000D+00 E= 7.043072D-01
MO Center= 2.2D-01, -9.4D-02, -3.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.444481 11 N s 196 7.833459 9 C s
101 6.596503 5 C s 105 -4.923064 5 C s
41 -4.415897 2 N s 161 4.416793 7 N py
175 -3.747056 8 H s 108 3.406331 5 C pz
199 2.704598 9 C pz 104 -2.617557 5 C pz
Vector 128 Occ=0.000000D+00 E= 7.101616D-01
MO Center= -7.4D-01, -1.4D-01, 1.5D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.422956 7 N s 132 11.669682 6 N s
14 4.385853 1 O s 135 -4.344331 6 N pz
68 -4.222191 3 O s 39 3.493946 2 N py
41 3.429896 2 N s 192 -3.126909 9 C s
43 2.781271 2 N py 103 -2.785782 5 C py
Vector 129 Occ=0.000000D+00 E= 7.209378D-01
MO Center= -6.1D-01, -2.9D-01, 1.4D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.813507 1 O s 159 -6.548212 7 N s
132 4.958620 6 N s 192 -4.601551 9 C s
39 4.016544 2 N py 43 3.849515 2 N py
195 -3.285952 9 C pz 68 -2.905307 3 O s
155 2.778291 7 N s 252 2.634409 11 N py
Vector 130 Occ=0.000000D+00 E= 7.452785D-01
MO Center= 2.0D-01, -3.4D-01, 7.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.929701 7 N s 132 -8.339804 6 N s
161 -5.386984 7 N py 250 -4.616541 11 N s
101 4.503029 5 C s 155 -3.614552 7 N s
162 3.526416 7 N pz 107 -3.455470 5 C py
135 2.868507 6 N pz 175 2.557442 8 H s
Vector 131 Occ=0.000000D+00 E= 7.672144D-01
MO Center= -3.9D-01, 4.4D-02, 8.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.772407 7 N s 132 -13.873925 6 N s
135 5.274459 6 N pz 101 4.521950 5 C s
68 -4.352430 3 O s 162 3.904040 7 N pz
64 -3.253250 3 O s 134 -3.071250 6 N py
37 2.441960 2 N s 160 -2.451874 7 N px
Vector 132 Occ=0.000000D+00 E= 7.677875D-01
MO Center= 1.8D-01, 3.6D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.166429 7 N s 14 -3.467926 1 O s
132 -3.113603 6 N s 68 2.120423 3 O s
134 -1.995797 6 N py 192 1.958336 9 C s
196 1.948629 9 C s 43 -1.870826 2 N py
135 1.876840 6 N pz 12 -1.830842 1 O py
Vector 133 Occ=0.000000D+00 E= 7.927702D-01
MO Center= -1.9D-01, -4.0D-01, 4.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.063643 7 N s 41 -4.034323 2 N s
134 -3.510051 6 N py 135 3.162353 6 N pz
192 3.157856 9 C s 103 -3.025860 5 C py
39 2.988054 2 N py 196 2.968250 9 C s
246 -2.779009 11 N s 223 -2.168216 10 O s
Vector 134 Occ=0.000000D+00 E= 8.011892D-01
MO Center= 9.0D-01, 3.5D-01, -1.6D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.729474 7 N s 132 -7.792845 6 N s
135 3.483320 6 N pz 14 2.461697 1 O s
162 2.062834 7 N pz 43 1.711538 2 N py
39 1.606099 2 N py 196 -1.613301 9 C s
160 -1.576060 7 N px 198 1.521921 9 C py
Vector 135 Occ=0.000000D+00 E= 8.218714D-01
MO Center= 1.1D+00, 2.6D-01, -1.6D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.888758 7 N s 132 11.405421 6 N s
192 8.968415 9 C s 41 6.127388 2 N s
135 -4.865914 6 N pz 223 -4.653933 10 O s
219 -3.932477 10 O s 105 3.660670 5 C s
162 -3.515163 7 N pz 68 -3.171058 3 O s
Vector 136 Occ=0.000000D+00 E= 8.278542D-01
MO Center= 7.1D-01, 5.2D-01, -1.5D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.361740 6 N s 159 -14.442910 7 N s
105 -7.935635 5 C s 196 7.348078 9 C s
192 -5.886187 9 C s 101 4.320740 5 C s
14 -4.202425 1 O s 135 -4.142028 6 N pz
199 4.139375 9 C pz 37 -3.842313 2 N s
Vector 137 Occ=0.000000D+00 E= 8.494788D-01
MO Center= 1.4D-01, -8.9D-02, 3.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.938448 1 O s 196 2.359376 9 C s
38 -2.084011 2 N px 12 2.068193 1 O py
102 2.028248 5 C px 101 2.007901 5 C s
107 -1.944407 5 C py 192 -1.890381 9 C s
105 -1.805957 5 C s 39 1.792399 2 N py
Vector 138 Occ=0.000000D+00 E= 8.600318D-01
MO Center= 5.2D-02, -1.6D-02, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.791548 7 N s 132 9.152372 6 N s
101 6.527637 5 C s 37 -3.990437 2 N s
135 -3.089122 6 N pz 246 -3.055918 11 N s
250 -2.524666 11 N s 249 -2.140899 11 N pz
103 -2.065205 5 C py 44 2.034702 2 N pz
Vector 139 Occ=0.000000D+00 E= 8.641076D-01
MO Center= 3.8D-01, 2.3D-01, -5.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.521238 7 N s 132 -14.923759 6 N s
135 6.162755 6 N pz 101 -5.641036 5 C s
68 5.151323 3 O s 162 4.421756 7 N pz
44 -3.880520 2 N pz 41 -3.532647 2 N s
70 -3.244277 3 O py 246 3.252339 11 N s
Vector 140 Occ=0.000000D+00 E= 8.868167D-01
MO Center= 3.5D-02, -9.3D-02, 2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.797576 2 N s 105 -6.238610 5 C s
68 -5.734026 3 O s 246 5.682611 11 N s
101 -5.569215 5 C s 155 4.602193 7 N s
196 4.213105 9 C s 41 3.938244 2 N s
192 -3.796232 9 C s 195 -3.744642 9 C pz
Vector 141 Occ=0.000000D+00 E= 9.169893D-01
MO Center= -7.4D-02, 6.8D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.807638 6 N s 159 -9.618338 7 N s
128 -7.492008 6 N s 196 6.586620 9 C s
41 -6.458511 2 N s 103 6.372356 5 C py
155 6.266956 7 N s 105 -5.581573 5 C s
68 5.074894 3 O s 192 -4.922165 9 C s
Vector 142 Occ=0.000000D+00 E= 9.405467D-01
MO Center= -6.7D-02, -7.6D-01, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.751848 5 C pz 101 5.356564 5 C s
249 -4.158713 11 N pz 246 -3.903595 11 N s
250 -3.833805 11 N s 43 3.638813 2 N py
14 3.445962 1 O s 102 3.187181 5 C px
247 2.893405 11 N px 276 2.758737 13 H s
Vector 143 Occ=0.000000D+00 E= 9.792695D-01
MO Center= -2.0D-01, -2.8D-01, 2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.020816 2 N s 104 -4.482166 5 C pz
41 3.992146 2 N s 192 3.353426 9 C s
246 -2.874579 11 N s 102 2.772374 5 C px
135 2.494369 6 N pz 128 -2.394752 6 N s
158 2.342520 7 N pz 101 -2.292400 5 C s
Vector 144 Occ=0.000000D+00 E= 9.964732D-01
MO Center= 3.4D-01, -3.8D-01, -5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.510651 9 C s 101 9.152482 5 C s
249 -6.469047 11 N pz 41 -4.806039 2 N s
159 4.811298 7 N s 194 4.669802 9 C py
132 -4.527114 6 N s 246 3.334960 11 N s
37 -3.250819 2 N s 195 -3.204934 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.022559D+00
MO Center= 3.2D-02, 1.7D-01, -2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.010540 6 N s 194 -4.061887 9 C py
158 -4.024375 7 N pz 161 -3.657745 7 N py
84 2.861441 4 H s 134 2.826973 6 N py
155 -2.746484 7 N s 41 -2.512320 2 N s
131 -2.427996 6 N pz 156 2.394895 7 N px
Vector 146 Occ=0.000000D+00 E= 1.031454D+00
MO Center= -3.1D-02, -2.0D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.167648 2 N s 104 -4.187459 5 C pz
37 3.453579 2 N s 246 -3.019347 11 N s
252 -3.018202 11 N py 175 2.707936 8 H s
161 -2.656686 7 N py 250 -2.506657 11 N s
266 -1.971606 12 H s 249 -1.917941 11 N pz
Vector 147 Occ=0.000000D+00 E= 1.044906D+00
MO Center= 6.1D-02, -2.8D-02, -2.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.238965 6 N s 249 2.815833 11 N pz
192 2.675815 9 C s 104 2.522755 5 C pz
155 -2.321690 7 N s 84 -2.092301 4 H s
194 -1.790795 9 C py 101 -1.729462 5 C s
102 -1.625991 5 C px 195 1.628724 9 C pz
Vector 148 Occ=0.000000D+00 E= 1.053192D+00
MO Center= 7.2D-02, 6.1D-01, -3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.061570 7 N s 128 8.032960 6 N s
132 -7.975558 6 N s 158 -6.300641 7 N pz
192 -5.529116 9 C s 246 -4.562301 11 N s
194 -4.016000 9 C py 156 3.842713 7 N px
250 -3.605714 11 N s 266 3.457688 12 H s
Vector 149 Occ=0.000000D+00 E= 1.074926D+00
MO Center= -3.1D-02, -1.6D-01, 3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.184494 5 C s 159 6.873262 7 N s
132 -6.004335 6 N s 37 -5.605147 2 N s
192 -4.991727 9 C s 68 4.113160 3 O s
41 -3.835605 2 N s 84 -3.834553 4 H s
266 -3.792023 12 H s 246 3.730164 11 N s
Vector 150 Occ=0.000000D+00 E= 1.085694D+00
MO Center= -9.7D-02, 1.0D-01, 1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.018574 7 N s 101 8.556475 5 C s
132 -7.222282 6 N s 105 7.146781 5 C s
196 -5.911288 9 C s 250 -5.074004 11 N s
37 -5.038525 2 N s 246 -4.732594 11 N s
84 -4.672499 4 H s 108 -4.685614 5 C pz
Vector 151 Occ=0.000000D+00 E= 1.155679D+00
MO Center= -2.3D-02, -2.5D-01, -1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.042487 6 N s 159 -7.264004 7 N s
14 4.512543 1 O s 155 3.713606 7 N s
135 -3.384690 6 N pz 192 3.061016 9 C s
162 -2.886278 7 N pz 248 -2.894387 11 N py
175 -2.684743 8 H s 266 -2.654947 12 H s
Vector 152 Occ=0.000000D+00 E= 1.165329D+00
MO Center= 6.6D-02, 5.6D-01, -4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.700211 1 O s 68 -2.641988 3 O s
132 2.554138 6 N s 159 -2.263526 7 N s
43 2.236637 2 N py 175 -2.195828 8 H s
41 -1.905512 2 N s 250 1.792271 11 N s
219 -1.708838 10 O s 161 1.543232 7 N py
Vector 153 Occ=0.000000D+00 E= 1.183486D+00
MO Center= 1.4D-01, 4.4D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.167343 3 O s 194 -3.700998 9 C py
101 -3.583548 5 C s 103 3.595831 5 C py
249 3.433280 11 N pz 175 2.949452 8 H s
14 -2.867465 1 O s 39 -2.738053 2 N py
248 -2.725018 11 N py 250 -2.713462 11 N s
Vector 154 Occ=0.000000D+00 E= 1.239915D+00
MO Center= 1.3D-01, -6.6D-01, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.040636 2 N s 159 8.936405 7 N s
14 -8.007940 1 O s 132 -7.712507 6 N s
68 -6.902043 3 O s 108 -5.071252 5 C pz
196 -4.675665 9 C s 252 -4.023965 11 N py
266 -3.908974 12 H s 248 -3.598455 11 N py
Vector 155 Occ=0.000000D+00 E= 1.244070D+00
MO Center= 9.7D-02, 2.6D-01, -3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.682702 2 N s 68 -5.716791 3 O s
14 -4.062154 1 O s 108 -3.456649 5 C pz
196 -3.458759 9 C s 132 -2.510320 6 N s
44 2.454073 2 N pz 159 2.278516 7 N s
248 -2.096291 11 N py 10 1.916762 1 O s
Vector 156 Occ=0.000000D+00 E= 1.274396D+00
MO Center= 4.8D-02, -4.6D-02, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.574013 9 C s 157 3.446395 7 N py
14 -3.141626 1 O s 101 2.750840 5 C s
39 -2.653214 2 N py 155 -2.482158 7 N s
161 2.492726 7 N py 175 -2.479186 8 H s
43 -2.419926 2 N py 248 -2.264635 11 N py
Vector 157 Occ=0.000000D+00 E= 1.299702D+00
MO Center= -3.1D-01, 1.3D-02, 6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.240214 3 O s 14 -9.574646 1 O s
43 -6.792448 2 N py 42 4.404759 2 N px
44 -4.181972 2 N pz 155 -3.857257 7 N s
64 -3.628599 3 O s 157 3.591756 7 N py
192 3.067895 9 C s 195 3.054331 9 C pz
Vector 158 Occ=0.000000D+00 E= 1.311677D+00
MO Center= -6.9D-02, -6.0D-01, 4.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.137539 9 C s 132 5.292882 6 N s
41 -5.079084 2 N s 159 -4.714572 7 N s
219 -4.267438 10 O s 64 -3.959812 3 O s
246 -3.654297 11 N s 68 2.996293 3 O s
37 2.761604 2 N s 250 -2.549920 11 N s
Vector 159 Occ=0.000000D+00 E= 1.320728D+00
MO Center= 1.1D-01, -1.8D-01, -3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.218078 2 N s 105 -5.473837 5 C s
104 -5.381240 5 C pz 196 4.493854 9 C s
14 -4.018163 1 O s 10 2.613561 1 O s
102 2.624049 5 C px 37 2.524025 2 N s
40 -2.488264 2 N pz 159 -2.385468 7 N s
Vector 160 Occ=0.000000D+00 E= 1.339782D+00
MO Center= -2.4D-01, -1.4D-01, 5.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.180839 6 N s 159 -8.209174 7 N s
103 -6.288659 5 C py 37 -5.816426 2 N s
41 -5.361259 2 N s 192 -4.930958 9 C s
40 4.847748 2 N pz 135 -4.430691 6 N pz
108 4.264947 5 C pz 104 4.084744 5 C pz
Vector 161 Occ=0.000000D+00 E= 1.344610D+00
MO Center= -2.7D-01, 1.3D-01, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.241456 2 N s 159 -2.867284 7 N s
132 2.613786 6 N s 37 2.551439 2 N s
101 -2.556975 5 C s 105 -2.328713 5 C s
196 2.005928 9 C s 104 -1.951731 5 C pz
68 -1.891647 3 O s 246 -1.524243 11 N s
Vector 162 Occ=0.000000D+00 E= 1.353269D+00
MO Center= -1.3D-01, -1.8D-01, 3.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.810381 6 N s 159 -6.486925 7 N s
14 -4.988980 1 O s 37 4.220035 2 N s
246 -4.129465 11 N s 192 3.859869 9 C s
41 3.816128 2 N s 105 -3.711940 5 C s
196 3.671378 9 C s 104 -3.290434 5 C pz
Vector 163 Occ=0.000000D+00 E= 1.373422D+00
MO Center= -3.0D-01, -4.2D-01, 8.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.635265 3 O s 105 -5.198602 5 C s
101 -4.881201 5 C s 43 -4.624392 2 N py
44 -4.564919 2 N pz 195 -4.420855 9 C pz
196 4.182839 9 C s 14 -4.064231 1 O s
219 -3.995868 10 O s 132 3.766996 6 N s
Vector 164 Occ=0.000000D+00 E= 1.398909D+00
MO Center= 2.1D-01, 2.5D-01, -3.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.979743 9 C s 128 -7.365189 6 N s
219 -7.115680 10 O s 41 4.682603 2 N s
195 -4.601012 9 C pz 158 3.983274 7 N pz
223 -3.575985 10 O s 157 -3.413896 7 N py
14 -2.967159 1 O s 174 2.866439 8 H s
Vector 165 Occ=0.000000D+00 E= 1.408043D+00
MO Center= 3.2D-01, 8.2D-02, -5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.350412 5 C s 37 -5.635542 2 N s
159 5.380841 7 N s 246 -5.345841 11 N s
132 -4.942577 6 N s 105 4.861862 5 C s
250 -4.723280 11 N s 128 -4.380932 6 N s
248 -3.725139 11 N py 249 -3.712194 11 N pz
Vector 166 Occ=0.000000D+00 E= 1.449463D+00
MO Center= -2.4D-01, -1.4D-01, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.575977 2 N s 101 -11.309869 5 C s
104 -7.443943 5 C pz 39 4.896859 2 N py
132 4.406711 6 N s 102 4.216423 5 C px
14 4.177116 1 O s 128 3.885789 6 N s
159 -3.798163 7 N s 40 -3.681515 2 N pz
Vector 167 Occ=0.000000D+00 E= 1.510904D+00
MO Center= 5.0D-01, 4.0D-01, -9.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.184424 2 N s 128 -2.893781 6 N s
195 2.732593 9 C pz 196 -2.496034 9 C s
68 -2.376017 3 O s 105 2.382601 5 C s
248 -2.338644 11 N py 132 -2.161528 6 N s
155 2.049934 7 N s 219 2.019875 10 O s
Vector 168 Occ=0.000000D+00 E= 1.527942D+00
MO Center= 1.4D-01, 2.3D-01, -2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.807978 6 N s 37 -6.749244 2 N s
155 -6.700599 7 N s 41 -6.417318 2 N s
246 -5.151114 11 N s 101 4.980846 5 C s
159 4.778148 7 N s 265 4.621597 12 H s
103 -3.985921 5 C py 131 -3.897647 6 N pz
Vector 169 Occ=0.000000D+00 E= 1.602618D+00
MO Center= -1.1D-01, 6.6D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.085001 5 C s 128 -8.300317 6 N s
246 -7.853251 11 N s 192 6.588989 9 C s
41 -3.839947 2 N s 103 3.331809 5 C py
130 2.932328 6 N py 252 -2.716516 11 N py
219 -2.696512 10 O s 37 -2.348445 2 N s
Vector 170 Occ=0.000000D+00 E= 1.623126D+00
MO Center= 3.2D-01, 2.3D-01, -6.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.722144 6 N s 159 -11.902107 7 N s
246 -9.032497 11 N s 192 8.116182 9 C s
103 -6.222836 5 C py 101 4.700512 5 C s
37 -4.171201 2 N s 195 3.915708 9 C pz
130 -3.700653 6 N py 135 -3.483449 6 N pz
Vector 171 Occ=0.000000D+00 E= 1.637975D+00
MO Center= -2.8D-01, -3.6D-01, 7.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.861551 7 N s 128 -8.023998 6 N s
159 -7.695295 7 N s 132 5.447895 6 N s
192 -4.888387 9 C s 246 4.683486 11 N s
195 -4.590509 9 C pz 105 -3.694288 5 C s
37 3.303899 2 N s 131 3.155653 6 N pz
Vector 172 Occ=0.000000D+00 E= 1.649636D+00
MO Center= -3.1D-02, 4.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.027032 7 N s 159 -12.768887 7 N s
128 -11.608701 6 N s 132 9.911125 6 N s
131 5.229026 6 N pz 195 -4.168616 9 C pz
135 -3.965721 6 N pz 158 3.947921 7 N pz
162 -3.825611 7 N pz 101 3.227477 5 C s
Vector 173 Occ=0.000000D+00 E= 1.663339D+00
MO Center= 1.6D-01, -4.0D-01, 7.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.434072 11 N s 192 -7.230513 9 C s
250 4.637175 11 N s 195 -3.965076 9 C pz
128 -3.574011 6 N s 105 -3.194072 5 C s
157 -3.001574 7 N py 104 2.730317 5 C pz
132 -2.733074 6 N s 108 2.659971 5 C pz
Vector 174 Occ=0.000000D+00 E= 1.737338D+00
MO Center= 1.3D-01, 7.8D-01, -5.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.320038 11 N s 192 -4.794182 9 C s
174 4.124130 8 H s 196 -4.006512 9 C s
195 -3.731999 9 C pz 101 -3.694663 5 C s
161 -3.667208 7 N py 155 -3.550925 7 N s
157 -3.349610 7 N py 41 3.176381 2 N s
Vector 175 Occ=0.000000D+00 E= 1.770210D+00
MO Center= -1.6D-01, -8.5D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.511266 2 N s 10 3.574220 1 O s
275 -2.952064 13 H s 11 -2.350761 1 O px
108 -2.069198 5 C pz 107 1.813050 5 C py
83 1.685042 4 H s 132 -1.685982 6 N s
14 -1.550692 1 O s 196 -1.402795 9 C s
Vector 176 Occ=0.000000D+00 E= 1.780580D+00
MO Center= 8.2D-01, 4.7D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.447152 2 N s 10 1.951603 1 O s
275 -1.883818 13 H s 132 -1.794992 6 N s
207 -1.375213 9 C d 0 159 1.196547 7 N s
220 -1.197407 10 O px 11 -1.155374 1 O px
101 -1.054613 5 C s 234 -0.881793 10 O d 0
Vector 177 Occ=0.000000D+00 E= 1.849117D+00
MO Center= 1.1D-01, 2.2D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.031346 2 N s 103 4.979495 5 C py
174 -3.941175 8 H s 155 3.830616 7 N s
104 -3.566156 5 C pz 37 3.461377 2 N s
40 -2.913857 2 N pz 128 -2.796772 6 N s
132 -2.582099 6 N s 108 -2.406668 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866874D+00
MO Center= 1.6D-02, -2.2D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.896203 5 C s 250 -4.601783 11 N s
128 -4.306419 6 N s 105 3.794360 5 C s
265 -3.566945 12 H s 83 -2.546282 4 H s
195 2.556948 9 C pz 158 2.466297 7 N pz
41 -2.417011 2 N s 248 -2.402629 11 N py
Vector 179 Occ=0.000000D+00 E= 1.915558D+00
MO Center= -1.3D-01, -8.9D-01, 6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.992521 13 H s 10 -4.174321 1 O s
246 -3.440689 11 N s 265 3.345586 12 H s
37 2.603454 2 N s 250 2.438939 11 N s
11 2.322078 1 O px 174 -2.038294 8 H s
249 1.875412 11 N pz 101 -1.854849 5 C s
Vector 180 Occ=0.000000D+00 E= 1.955191D+00
MO Center= -5.6D-01, -7.9D-01, 1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.997381 3 O s 83 -5.857754 4 H s
39 -4.708691 2 N py 104 4.145076 5 C pz
132 -3.673286 6 N s 41 -3.367144 2 N s
66 -3.268884 3 O py 250 3.272235 11 N s
159 3.004540 7 N s 12 -2.978436 1 O py
Vector 181 Occ=0.000000D+00 E= 2.012398D+00
MO Center= -4.0D-01, -1.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.855331 1 O s 37 -5.486726 2 N s
132 -5.079222 6 N s 159 4.932178 7 N s
39 4.360970 2 N py 83 -4.080654 4 H s
64 3.581211 3 O s 41 2.805415 2 N s
196 -2.729729 9 C s 12 2.376660 1 O py
Vector 182 Occ=0.000000D+00 E= 2.050511D+00
MO Center= -6.8D-01, -5.1D-01, 1.6D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.572095 3 O s 132 -5.241779 6 N s
159 4.933494 7 N s 37 -4.699207 2 N s
128 -3.593173 6 N s 41 3.189978 2 N s
40 -3.085472 2 N pz 103 2.978061 5 C py
67 -2.675583 3 O pz 39 -2.638736 2 N py
Vector 183 Occ=0.000000D+00 E= 2.127288D+00
MO Center= -1.7D-01, -7.1D-01, 7.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.663481 2 N s 64 -3.996452 3 O s
41 -3.551303 2 N s 132 -3.392713 6 N s
159 3.376506 7 N s 101 -3.224669 5 C s
10 -2.696215 1 O s 83 2.249517 4 H s
66 2.160383 3 O py 196 2.054437 9 C s
Vector 184 Occ=0.000000D+00 E= 2.181513D+00
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.773700 2 N s 37 -3.382189 2 N s
159 -2.496874 7 N s 64 2.345778 3 O s
206 -1.999671 9 C d -1 221 -1.635421 10 O py
14 -1.549853 1 O s 66 -1.403921 3 O py
68 -1.274997 3 O s 107 1.197657 5 C py
Vector 185 Occ=0.000000D+00 E= 2.224248D+00
MO Center= -3.6D-01, -3.3D-01, 8.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.036194 9 C s 41 -3.580704 2 N s
37 3.418893 2 N s 155 3.360846 7 N s
68 3.129079 3 O s 219 -3.085493 10 O s
105 -2.764193 5 C s 132 2.644002 6 N s
195 -2.551177 9 C pz 223 -2.355907 10 O s
Vector 186 Occ=0.000000D+00 E= 2.282056D+00
MO Center= 1.3D+00, 6.8D-01, -2.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.724441 10 O s 192 9.579542 9 C s
195 -4.907624 9 C pz 222 -4.711263 10 O pz
223 -4.602265 10 O s 159 -4.332711 7 N s
132 3.494152 6 N s 104 -3.287533 5 C pz
128 -3.146769 6 N s 193 2.645111 9 C px
Vector 187 Occ=0.000000D+00 E= 2.367301D+00
MO Center= -8.1D-02, -4.7D-01, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.447986 1 O s 41 -1.399049 2 N s
159 -1.305841 7 N s 101 1.268075 5 C s
43 1.222831 2 N py 98 1.214323 5 C px
39 -1.132271 2 N py 128 -1.063155 6 N s
37 -0.995349 2 N s 250 0.973688 11 N s
Vector 188 Occ=0.000000D+00 E= 2.404638D+00
MO Center= 1.9D-01, -5.8D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.713204 1 O s 43 2.639211 2 N py
192 -1.789491 9 C s 68 -1.747849 3 O s
276 1.609461 13 H s 250 1.520959 11 N s
42 -1.326384 2 N px 275 -1.250390 13 H s
189 -1.205023 9 C px 159 -1.137694 7 N s
Vector 189 Occ=0.000000D+00 E= 2.421544D+00
MO Center= -8.2D-01, -5.3D-01, 1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.603367 2 N s 68 -4.740816 3 O s
108 -3.723339 5 C pz 196 -2.555443 9 C s
44 2.202922 2 N pz 106 1.912715 5 C px
128 1.918413 6 N s 43 1.837492 2 N py
250 -1.825860 11 N s 104 -1.798263 5 C pz
Vector 190 Occ=0.000000D+00 E= 2.460766D+00
MO Center= -1.3D-01, -6.3D-01, 4.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.783225 2 N s 14 -2.497391 1 O s
68 -2.255161 3 O s 108 -1.965345 5 C pz
250 -1.972188 11 N s 44 1.792085 2 N pz
159 1.638382 7 N s 275 1.476797 13 H s
192 1.435411 9 C s 246 -1.403905 11 N s
Vector 191 Occ=0.000000D+00 E= 2.598162D+00
MO Center= 4.1D-01, 6.3D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.422392 12 H s 248 4.083471 11 N py
101 -3.888251 5 C s 174 -3.774758 8 H s
105 -3.604093 5 C s 157 3.550382 7 N py
159 -3.323348 7 N s 132 3.192494 6 N s
250 2.731504 11 N s 37 1.968080 2 N s
Vector 192 Occ=0.000000D+00 E= 2.775496D+00
MO Center= 2.6D-01, 9.3D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.996828 7 N s 132 -7.951315 6 N s
250 6.406154 11 N s 192 -6.014767 9 C s
246 4.966839 11 N s 174 4.502720 8 H s
157 -4.236446 7 N py 41 -3.589521 2 N s
248 3.330547 11 N py 101 -3.078908 5 C s
Vector 193 Occ=0.000000D+00 E= 2.835011D+00
MO Center= 4.0D-01, 3.1D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.108742 3 O s 105 -0.896642 5 C s
196 0.848306 9 C s 132 0.826297 6 N s
43 -0.805199 2 N py 159 -0.738288 7 N s
42 0.692605 2 N px 200 -0.642721 9 C d -2
108 0.593888 5 C pz 44 -0.570038 2 N pz
Vector 194 Occ=0.000000D+00 E= 2.848374D+00
MO Center= 2.5D-01, 1.6D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.220662 7 N s 155 -0.925640 7 N s
128 0.896526 6 N s 37 0.768210 2 N s
192 -0.704173 9 C s 246 0.621169 11 N s
101 -0.597940 5 C s 41 -0.587248 2 N s
64 -0.573059 3 O s 10 -0.553307 1 O s
Vector 195 Occ=0.000000D+00 E= 2.882090D+00
MO Center= 5.1D-01, 5.0D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.754503 11 N s 246 -3.339699 11 N s
192 3.044838 9 C s 159 -2.766142 7 N s
155 2.456368 7 N s 132 2.338705 6 N s
128 -2.298814 6 N s 219 -2.284974 10 O s
41 -1.983516 2 N s 105 -1.984226 5 C s
Vector 196 Occ=0.000000D+00 E= 2.905696D+00
MO Center= 3.5D-01, 1.4D-01, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.104375 7 N s 132 -1.759182 6 N s
68 -0.792544 3 O s 275 0.699533 13 H s
43 0.686329 2 N py 246 0.662880 11 N s
135 0.642114 6 N pz 196 -0.569598 9 C s
200 -0.548689 9 C d -2 118 -0.541517 5 C d 2
Vector 197 Occ=0.000000D+00 E= 2.937841D+00
MO Center= 3.0D-01, 3.1D-03, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.143942 5 C s 128 -2.913634 6 N s
155 2.263045 7 N s 37 -2.245647 2 N s
246 -2.034636 11 N s 250 1.991176 11 N s
41 1.959412 2 N s 105 -1.784541 5 C s
223 -1.557741 10 O s 190 -1.387411 9 C py
Vector 198 Occ=0.000000D+00 E= 3.007912D+00
MO Center= 5.1D-01, 4.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.870342 7 N s 128 -1.606092 6 N s
103 1.113325 5 C py 40 -0.899202 2 N pz
130 0.785746 6 N py 132 -0.789086 6 N s
190 -0.726265 9 C py 207 0.708459 9 C d 0
99 0.697653 5 C py 202 -0.677935 9 C d 0
Vector 199 Occ=0.000000D+00 E= 3.011395D+00
MO Center= 3.1D-01, 5.8D-01, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.431524 7 N s 128 4.032942 6 N s
103 -2.902268 5 C py 37 -2.276025 2 N s
132 2.115828 6 N s 130 -1.879466 6 N py
190 1.771606 9 C py 249 -1.778667 11 N pz
99 -1.628759 5 C py 40 1.347915 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.084473D+00
MO Center= 5.3D-01, 4.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.219096 11 N s 159 2.067111 7 N s
194 -1.898764 9 C py 157 -1.800060 7 N py
206 -1.702544 9 C d -1 161 -1.502615 7 N py
41 1.426003 2 N s 198 -1.280763 9 C py
174 1.129885 8 H s 265 -1.032257 12 H s
Vector 201 Occ=0.000000D+00 E= 3.117988D+00
MO Center= 2.8D-01, 1.1D-02, -4.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.930589 6 N s 159 -4.392810 7 N s
128 3.159641 6 N s 135 -2.244237 6 N pz
37 -2.219935 2 N s 101 -2.230224 5 C s
265 2.202290 12 H s 192 -2.185320 9 C s
68 -2.102205 3 O s 103 -2.081382 5 C py
Vector 202 Occ=0.000000D+00 E= 3.135661D+00
MO Center= 2.9D-01, 1.6D-01, -5.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.732454 5 C s 192 -4.131636 9 C s
249 -3.437657 11 N pz 41 -3.269145 2 N s
159 -2.205777 7 N s 104 -2.132235 5 C pz
196 2.119817 9 C s 246 -2.073957 11 N s
132 1.900982 6 N s 247 1.709373 11 N px
Vector 203 Occ=0.000000D+00 E= 3.185922D+00
MO Center= -2.8D-02, 1.6D+00, -7.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.196153 5 C s 152 0.922888 7 N px
148 -0.744617 7 N px 246 -0.712035 11 N s
14 -0.580098 1 O s 249 -0.577262 11 N pz
250 -0.548739 11 N s 68 0.543766 3 O s
154 0.529633 7 N pz 125 0.526503 6 N px
Vector 204 Occ=0.000000D+00 E= 3.219146D+00
MO Center= -2.1D-02, 1.5D-01, -4.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.315183 7 N s 246 -4.246091 11 N s
132 -3.646870 6 N s 37 2.776492 2 N s
101 2.668131 5 C s 248 -2.584456 11 N py
250 -2.484456 11 N s 104 -2.447648 5 C pz
105 2.135943 5 C s 115 1.719715 5 C d -1
Vector 205 Occ=0.000000D+00 E= 3.257058D+00
MO Center= 8.3D-02, 1.0D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.996805 6 N s 248 4.166722 11 N py
250 3.860226 11 N s 101 -3.679489 5 C s
159 -3.607835 7 N s 105 -3.076192 5 C s
195 -3.038453 9 C pz 41 -2.945749 2 N s
37 2.926818 2 N s 155 2.873378 7 N s
Vector 206 Occ=0.000000D+00 E= 3.300115D+00
MO Center= 3.5D-01, -1.0D-01, -5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.824452 11 N s 37 -3.295065 2 N s
219 -2.996089 10 O s 191 -2.074471 9 C pz
39 -1.787518 2 N py 101 1.765529 5 C s
195 -1.769097 9 C pz 41 1.750115 2 N s
100 1.540226 5 C pz 104 1.543901 5 C pz
Vector 207 Occ=0.000000D+00 E= 3.343083D+00
MO Center= 4.7D-01, -5.3D-01, -4.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.124745 11 N s 37 -1.832512 2 N s
219 -1.629843 10 O s 248 1.441951 11 N py
104 1.428077 5 C pz 195 -1.406377 9 C pz
132 1.343681 6 N s 159 -1.278282 7 N s
250 1.266749 11 N s 191 -1.076308 9 C pz
Vector 208 Occ=0.000000D+00 E= 3.350600D+00
MO Center= -9.3D-01, -8.2D-01, 2.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.898435 11 N s 159 1.213089 7 N s
219 -1.061336 10 O s 132 -0.995625 6 N s
195 -0.894434 9 C pz 86 0.831968 4 H px
64 0.792095 3 O s 14 0.739310 1 O s
155 0.737855 7 N s 41 -0.668950 2 N s
Vector 209 Occ=0.000000D+00 E= 3.388702D+00
MO Center= -4.6D-01, -8.5D-01, 9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.693365 5 C s 105 1.186856 5 C s
41 -1.033362 2 N s 34 1.027969 2 N px
39 -0.990455 2 N py 132 -0.803661 6 N s
30 -0.795270 2 N px 38 -0.762913 2 N px
44 0.740180 2 N pz 196 -0.732885 9 C s
Vector 210 Occ=0.000000D+00 E= 3.419582D+00
MO Center= -6.5D-01, -1.2D+00, 1.1D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.531335 7 N s 132 -2.295516 6 N s
41 -2.065717 2 N s 246 -1.652682 11 N s
42 -1.136613 2 N px 43 1.097856 2 N py
103 -1.066714 5 C py 64 -1.004262 3 O s
161 -0.990263 7 N py 280 0.920855 13 H pz
Vector 211 Occ=0.000000D+00 E= 3.434772D+00
MO Center= -2.9D-01, 1.0D+00, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.894167 6 N px 132 0.760469 6 N s
159 -0.750403 7 N s 121 -0.671040 6 N px
42 0.581484 2 N px 133 0.581936 6 N px
106 -0.567082 5 C px 177 -0.567464 8 H px
127 0.557254 6 N pz 34 0.520384 2 N px
Vector 212 Occ=0.000000D+00 E= 3.499358D+00
MO Center= 2.7D-01, 7.0D-01, -8.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.821821 6 N s 192 2.009962 9 C s
175 -1.940180 8 H s 161 1.750987 7 N py
266 1.444097 12 H s 157 1.393582 7 N py
159 -1.390124 7 N s 219 -1.261627 10 O s
252 1.242231 11 N py 41 -1.187118 2 N s
Vector 213 Occ=0.000000D+00 E= 3.541928D+00
MO Center= -6.4D-01, -1.9D+00, 1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.468643 2 N py 278 0.854992 13 H px
14 0.826367 1 O s 41 -0.703571 2 N s
134 0.670984 6 N py 68 -0.663767 3 O s
279 -0.608574 13 H py 253 0.530467 11 N pz
44 0.509377 2 N pz 281 -0.507921 13 H px
Vector 214 Occ=0.000000D+00 E= 3.564186D+00
MO Center= -2.2D-02, 9.8D-02, -4.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.495490 7 N s 132 -2.047358 6 N s
249 1.724269 11 N pz 104 1.704939 5 C pz
219 1.393518 10 O s 37 -1.363427 2 N s
115 -1.352607 5 C d -1 247 -1.318350 11 N px
155 -1.290463 7 N s 128 1.151808 6 N s
Vector 215 Occ=0.000000D+00 E= 3.574343D+00
MO Center= 3.2D-02, 9.0D-01, -5.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.363281 7 N s 132 1.300304 6 N s
249 -1.086663 11 N pz 104 -0.918921 5 C pz
192 0.883093 9 C s 250 -0.861452 11 N s
43 -0.804892 2 N py 152 -0.797030 7 N px
68 0.789869 3 O s 37 0.771997 2 N s
Vector 216 Occ=0.000000D+00 E= 3.629802D+00
MO Center= 6.7D-01, -4.2D-01, -8.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.147950 11 N s 132 1.014890 6 N s
159 -0.993775 7 N s 247 0.968893 11 N px
248 0.906866 11 N py 243 -0.825200 11 N px
249 0.739533 11 N pz 268 0.681333 12 H px
239 0.622013 11 N px 271 -0.548592 12 H px
Vector 217 Occ=0.000000D+00 E= 3.643459D+00
MO Center= -3.9D-01, 2.7D-02, 7.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.486679 2 N s 132 3.308887 6 N s
246 -2.769399 11 N s 192 2.676246 9 C s
105 -2.411843 5 C s 41 2.332458 2 N s
159 -2.312680 7 N s 104 -1.989522 5 C pz
196 1.898054 9 C s 101 -1.669742 5 C s
Vector 218 Occ=0.000000D+00 E= 3.683629D+00
MO Center= -7.0D-02, -5.0D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.358848 5 C s 155 -2.715947 7 N s
266 -2.041679 12 H s 192 2.025082 9 C s
37 -1.775878 2 N s 128 1.527286 6 N s
250 1.406339 11 N s 246 -1.135707 11 N s
84 1.078893 4 H s 252 -0.997408 11 N py
Vector 219 Occ=0.000000D+00 E= 3.738235D+00
MO Center= -1.7D-01, 2.9D-01, 8.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.275910 2 N s 159 -4.047164 7 N s
101 -3.798354 5 C s 105 -3.197695 5 C s
196 3.096957 9 C s 104 -2.925507 5 C pz
132 2.541605 6 N s 246 -2.190212 11 N s
41 2.053769 2 N s 102 1.717255 5 C px
Vector 220 Occ=0.000000D+00 E= 3.743634D+00
MO Center= -4.2D-01, -1.4D+00, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.645778 11 N s 276 -2.227363 13 H s
155 2.086972 7 N s 192 -1.846605 9 C s
128 -1.522734 6 N s 39 -1.381785 2 N py
157 -1.260036 7 N py 64 1.207813 3 O s
101 -1.134022 5 C s 103 1.047682 5 C py
Vector 221 Occ=0.000000D+00 E= 3.770690D+00
MO Center= -1.0D+00, -6.5D-01, 2.3D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.937630 7 N s 101 4.416073 5 C s
132 -3.571560 6 N s 84 -3.280454 4 H s
68 2.902658 3 O s 105 2.730401 5 C s
135 2.232159 6 N pz 196 -1.942293 9 C s
155 -1.849906 7 N s 246 -1.842888 11 N s
Vector 222 Occ=0.000000D+00 E= 3.829663D+00
MO Center= 7.4D-01, -3.2D-01, -1.0D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.786444 9 C s 159 -4.611809 7 N s
132 4.177993 6 N s 196 2.534432 9 C s
248 -2.293646 11 N py 105 -1.936609 5 C s
128 -1.841061 6 N s 157 1.642284 7 N py
161 1.643872 7 N py 246 -1.626929 11 N s
Vector 223 Occ=0.000000D+00 E= 3.854106D+00
MO Center= 2.0D-01, 7.8D-01, -6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.829540 5 C s 159 4.379487 7 N s
132 -3.737131 6 N s 192 3.672351 9 C s
246 -2.940899 11 N s 105 2.717824 5 C s
250 -2.555321 11 N s 249 -2.175405 11 N pz
158 2.051127 7 N pz 103 -1.796489 5 C py
Vector 224 Occ=0.000000D+00 E= 3.918385D+00
MO Center= -4.3D-01, -3.0D-01, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.229847 6 N s 159 -3.995420 7 N s
246 -2.337154 11 N s 128 2.301185 6 N s
155 -2.178993 7 N s 250 -2.045296 11 N s
192 1.918196 9 C s 101 1.782660 5 C s
196 1.749780 9 C s 158 -1.669620 7 N pz
Vector 225 Occ=0.000000D+00 E= 4.100814D+00
MO Center= -2.5D-01, 1.5D-01, 4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.374128 6 N s 155 -2.277097 7 N s
101 -1.963103 5 C s 158 -1.421008 7 N pz
159 1.207262 7 N s 246 -1.213232 11 N s
41 1.197720 2 N s 103 -1.191901 5 C py
131 -1.154853 6 N pz 126 -1.108947 6 N py
Vector 226 Occ=0.000000D+00 E= 4.282569D+00
MO Center= -3.2D-01, 2.0D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.705122 6 N s 159 4.869776 7 N s
155 -4.006587 7 N s 132 -3.764882 6 N s
41 2.199491 2 N s 158 -1.997297 7 N pz
68 -1.845838 3 O s 192 1.721980 9 C s
131 -1.584932 6 N pz 37 -1.434769 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315312D+00
MO Center= -1.5D-01, 1.4D+00, -4.1D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.479111 7 N s 132 -1.222233 6 N s
165 0.636935 7 N d 0 138 -0.519385 6 N d 0
128 0.515242 6 N s 155 -0.501269 7 N s
170 -0.416607 7 N d 0 135 0.408172 6 N pz
166 -0.399852 7 N d 1 139 0.378952 6 N d 1
Vector 228 Occ=0.000000D+00 E= 4.325612D+00
MO Center= 3.2D-01, 1.0D+00, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.999010 6 N s 159 -3.719632 7 N s
192 -2.658118 9 C s 155 2.274644 7 N s
105 -2.189037 5 C s 196 2.142214 9 C s
219 2.060286 10 O s 174 -1.523933 8 H s
128 -1.457529 6 N s 246 1.374773 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362353D+00
MO Center= -1.4D-01, 4.2D-01, 9.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.222445 5 C s 37 -3.972629 2 N s
155 2.027258 7 N s 103 -1.632446 5 C py
128 -1.440910 6 N s 246 -1.412739 11 N s
40 1.368204 2 N pz 158 1.271008 7 N pz
159 -1.106516 7 N s 131 1.064068 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412975D+00
MO Center= -2.8D-01, 8.6D-01, 1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.549974 2 N s 246 0.514910 11 N s
136 0.506152 6 N d -2 102 -0.473010 5 C px
163 0.443225 7 N d -2 64 0.441000 3 O s
103 0.436496 5 C py 38 0.428628 2 N px
140 -0.428324 6 N d 2 101 -0.416087 5 C s
Vector 231 Occ=0.000000D+00 E= 4.451482D+00
MO Center= 1.4D-01, -1.5D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.627352 7 N s 256 -0.613295 11 N d 0
192 0.582542 9 C s 64 -0.485155 3 O s
39 0.435103 2 N py 261 0.432866 11 N d 0
257 0.411388 11 N d 1 40 0.378769 2 N pz
155 -0.370269 7 N s 38 -0.347789 2 N px
Vector 232 Occ=0.000000D+00 E= 4.477708D+00
MO Center= -3.1D-01, -1.7D-01, 6.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.747442 2 N d -2 50 -0.737707 2 N d -2
128 0.725466 6 N s 10 -0.544930 1 O s
39 -0.504788 2 N py 41 -0.492150 2 N s
276 0.488539 13 H s 12 -0.449947 1 O py
155 -0.414398 7 N s 105 0.376434 5 C s
Vector 233 Occ=0.000000D+00 E= 4.518400D+00
MO Center= -3.4D-01, 3.3D-01, 5.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.091288 6 N s 103 -0.654129 5 C py
65 -0.573301 3 O px 61 0.536935 3 O px
155 -0.521849 7 N s 57 -0.462770 3 O px
64 -0.458506 3 O s 129 0.458697 6 N px
138 0.428140 6 N d 0 170 -0.422066 7 N d 0
Vector 234 Occ=0.000000D+00 E= 4.546356D+00
MO Center= 5.5D-03, 6.2D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.077190 5 C s 128 -5.647043 6 N s
155 2.181291 7 N s 37 -2.088037 2 N s
246 -1.923099 11 N s 105 1.823098 5 C s
103 1.667705 5 C py 252 -1.410706 11 N py
130 1.282376 6 N py 131 1.210308 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.561281D+00
MO Center= -5.5D-01, 3.6D-01, 9.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.221874 6 N s 61 -1.025049 3 O px
101 -0.967671 5 C s 57 0.820049 3 O px
65 0.623343 3 O px 155 -0.579647 7 N s
103 -0.529036 5 C py 132 0.504335 6 N s
170 -0.475945 7 N d 0 42 0.467048 2 N px
Vector 236 Occ=0.000000D+00 E= 4.579120D+00
MO Center= -1.5D-01, 7.7D-01, -4.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.017366 5 C s 41 -0.978641 2 N s
105 0.845265 5 C s 37 -0.801483 2 N s
246 -0.756226 11 N s 61 -0.580982 3 O px
163 0.573911 7 N d -2 250 -0.550618 11 N s
168 -0.516513 7 N d -2 38 -0.498545 2 N px
Vector 237 Occ=0.000000D+00 E= 4.593946D+00
MO Center= -1.8D-01, -1.3D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.979101 5 C s 37 -2.277535 2 N s
246 -2.129754 11 N s 105 1.982019 5 C s
14 -1.768117 1 O s 43 -1.441062 2 N py
44 1.356324 2 N pz 159 -1.236199 7 N s
196 -1.212930 9 C s 9 -1.178090 1 O pz
Vector 238 Occ=0.000000D+00 E= 4.625202D+00
MO Center= 5.2D-01, 5.8D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.903459 6 N s 159 -3.637963 7 N s
155 3.204212 7 N s 246 -2.781926 11 N s
128 -1.948998 6 N s 135 -1.817083 6 N pz
131 1.792638 6 N pz 134 1.757311 6 N py
158 1.585621 7 N pz 101 1.571298 5 C s
Vector 239 Occ=0.000000D+00 E= 4.646294D+00
MO Center= 7.3D-01, 2.9D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.107884 6 N s 159 -0.914551 7 N s
216 0.881258 10 O px 41 -0.788534 2 N s
212 -0.707009 10 O px 220 -0.668172 10 O px
218 0.526527 10 O pz 135 -0.452022 6 N pz
259 0.429518 11 N d -2 214 -0.425724 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.679747D+00
MO Center= 7.7D-02, 5.2D-02, -8.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.846679 6 N s 159 -1.000841 7 N s
103 -0.850620 5 C py 155 -0.621241 7 N s
141 -0.612544 6 N d -2 41 -0.600387 2 N s
128 0.595938 6 N s 38 -0.578166 2 N px
107 -0.551866 5 C py 114 -0.540805 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.695047D+00
MO Center= -2.5D-01, 9.1D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.468370 6 N s 159 -4.597100 7 N s
37 -2.191321 2 N s 192 1.988132 9 C s
155 -1.951494 7 N s 104 1.418179 5 C pz
195 1.405379 9 C pz 130 -1.391599 6 N py
162 -1.263698 7 N pz 103 -1.194600 5 C py
Vector 242 Occ=0.000000D+00 E= 4.728455D+00
MO Center= 6.4D-01, 2.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.799437 10 O px 155 -0.640498 7 N s
212 -0.631425 10 O px 68 0.537438 3 O s
263 0.524334 11 N d 2 43 -0.517527 2 N py
132 0.511286 6 N s 128 0.481503 6 N s
218 0.477945 10 O pz 258 -0.471913 11 N d 2
Vector 243 Occ=0.000000D+00 E= 4.791012D+00
MO Center= -1.9D-01, 9.0D-02, 3.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.884082 7 N s 104 1.673571 5 C pz
155 -1.562865 7 N s 132 -1.372324 6 N s
192 1.335566 9 C s 135 1.165357 6 N pz
37 -1.130504 2 N s 68 1.096837 3 O s
128 1.082120 6 N s 14 -1.001037 1 O s
Vector 244 Occ=0.000000D+00 E= 4.812844D+00
MO Center= 4.9D-02, 8.1D-01, -4.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.197943 7 N s 105 -2.175388 5 C s
128 -1.755403 6 N s 132 1.326765 6 N s
131 1.258758 6 N pz 192 -1.244707 9 C s
196 1.227262 9 C s 130 -1.117413 6 N py
108 0.995528 5 C pz 250 0.986139 11 N s
Vector 245 Occ=0.000000D+00 E= 4.834210D+00
MO Center= 4.7D-01, -3.8D-01, -5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.855141 5 C s 41 -2.474965 2 N s
37 -2.109681 2 N s 128 -1.731487 6 N s
132 1.621913 6 N s 104 1.593409 5 C pz
40 1.286773 2 N pz 105 1.171055 5 C s
260 1.125554 11 N d -1 192 1.031167 9 C s
Vector 246 Occ=0.000000D+00 E= 4.881983D+00
MO Center= 4.0D-01, -4.3D-01, -4.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.271623 7 N s 132 -2.001256 6 N s
101 1.944096 5 C s 246 -1.520410 11 N s
135 1.379823 6 N pz 64 1.057967 3 O s
41 -0.995193 2 N s 104 -0.963325 5 C pz
134 -0.959798 6 N py 155 -0.941132 7 N s
Vector 247 Occ=0.000000D+00 E= 4.907997D+00
MO Center= -2.2D-01, -1.7D-01, 5.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.253438 2 N s 132 -1.377877 6 N s
103 1.226634 5 C py 159 1.130919 7 N s
64 1.103641 3 O s 104 -1.032085 5 C pz
40 -0.961191 2 N pz 68 -0.918817 3 O s
99 0.896716 5 C py 101 -0.822063 5 C s
Vector 248 Occ=0.000000D+00 E= 4.990104D+00
MO Center= -5.9D-02, 7.8D-01, -2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.321574 7 N s 132 6.048149 6 N s
135 -2.447336 6 N pz 131 2.190210 6 N pz
158 2.136915 7 N pz 246 1.947911 11 N s
128 -1.827675 6 N s 194 1.683033 9 C py
101 -1.647079 5 C s 162 -1.618559 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.059720D+00
MO Center= 9.8D-02, 3.2D-01, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.903311 7 N s 265 -2.233018 12 H s
104 -2.067243 5 C pz 37 1.889941 2 N s
105 1.700794 5 C s 250 -1.562933 11 N s
196 -1.513356 9 C s 41 1.478971 2 N s
14 1.443651 1 O s 128 -1.406423 6 N s
Vector 250 Occ=0.000000D+00 E= 5.070025D+00
MO Center= -2.1D-01, -1.1D+00, 9.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.324034 6 N s 10 -1.502724 1 O s
246 1.443553 11 N s 51 1.336787 2 N d -1
41 -1.186498 2 N s 103 -1.169681 5 C py
118 1.149834 5 C d 2 39 -1.074997 2 N py
14 0.999912 1 O s 43 0.970949 2 N py
Vector 251 Occ=0.000000D+00 E= 5.139021D+00
MO Center= 5.0D-01, 5.6D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.114224 7 N s 194 -1.918773 9 C py
157 -1.674494 7 N py 250 -1.623881 11 N s
174 1.548562 8 H s 132 -1.495714 6 N s
206 -1.431271 9 C d -1 101 1.159757 5 C s
248 -1.137449 11 N py 244 -1.129713 11 N py
Vector 252 Occ=0.000000D+00 E= 5.215223D+00
MO Center= -4.5D-01, -7.8D-01, 1.3D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.738153 7 N s 132 -4.745074 6 N s
135 2.483469 6 N pz 10 1.696511 1 O s
134 -1.507556 6 N py 64 1.447448 3 O s
162 1.352326 7 N pz 14 -1.266096 1 O s
36 -1.103520 2 N pz 115 1.102567 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.336613D+00
MO Center= -4.8D-02, -5.9D-02, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.311597 2 N s 155 2.136399 7 N s
101 -1.901878 5 C s 192 -1.797923 9 C s
104 -1.675478 5 C pz 10 1.627047 1 O s
41 1.555575 2 N s 14 -1.486274 1 O s
64 -1.453133 3 O s 68 1.377901 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421954D+00
MO Center= 5.7D-02, 4.7D-01, -2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.716952 7 N s 265 2.687464 12 H s
174 -2.500255 8 H s 250 2.311761 11 N s
128 -2.255958 6 N s 248 1.499945 11 N py
132 -1.486675 6 N s 249 1.457068 11 N pz
247 -1.419222 11 N px 172 -1.388696 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.563020D+00
MO Center= 2.5D-01, -4.7D-01, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.287053 7 N s 246 4.962823 11 N s
132 -4.573592 6 N s 68 -2.346621 3 O s
192 -1.770494 9 C s 196 -1.613740 9 C s
161 -1.584087 7 N py 14 1.538103 1 O s
116 -1.395891 5 C d 0 104 1.374105 5 C pz
Vector 256 Occ=0.000000D+00 E= 5.600143D+00
MO Center= -2.1D-01, 6.5D-01, 7.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.253296 6 N s 246 -1.733952 11 N s
103 -1.421159 5 C py 14 -1.122466 1 O s
64 -1.125962 3 O s 154 -1.104424 7 N pz
127 -0.977764 6 N pz 10 0.922495 1 O s
153 0.923492 7 N py 192 0.912637 9 C s
Vector 257 Occ=0.000000D+00 E= 5.744327D+00
MO Center= 3.9D-01, -3.8D-01, -4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.057534 7 N s 132 4.000057 6 N s
219 -3.777211 10 O s 192 2.946160 9 C s
196 2.107510 9 C s 41 -2.031843 2 N s
191 -1.692646 9 C pz 105 -1.539138 5 C s
195 -1.455373 9 C pz 218 -1.333931 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.819157D+00
MO Center= 4.0D-01, -2.6D-01, -4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.411781 10 O s 192 -3.061305 9 C s
159 2.726060 7 N s 132 -2.637740 6 N s
196 -2.416496 9 C s 105 2.277286 5 C s
191 2.163532 9 C pz 195 1.653442 9 C pz
14 1.553056 1 O s 218 1.517161 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.889797D+00
MO Center= -6.0D-01, -1.3D-01, 1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.326038 5 C pz 41 2.233379 2 N s
219 -2.215615 10 O s 128 -2.116876 6 N s
37 2.026840 2 N s 40 -1.706783 2 N pz
192 1.564120 9 C s 63 -1.550229 3 O pz
36 -1.506554 2 N pz 115 1.452501 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.395592D+00
MO Center= -5.2D-01, -9.7D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.617881 3 O d -2 21 0.613088 1 O d 1
41 -0.540409 2 N s 196 0.505185 9 C s
108 0.435352 5 C pz 76 0.377625 3 O d 2
73 -0.365465 3 O d -1 68 0.361310 3 O s
128 -0.356870 6 N s 26 -0.354834 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.412567D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.823803 10 O d -2 228 0.529191 10 O d -1
231 -0.487298 10 O d 2 232 -0.440218 10 O d -2
233 -0.284085 10 O d -1 236 0.261719 10 O d 2
205 0.218040 9 C d -2 21 0.164418 1 O d 1
230 0.154393 10 O d 1 41 -0.146062 2 N s
Vector 262 Occ=0.000000D+00 E= 6.429386D+00
MO Center= -8.2D-01, -7.1D-01, 2.0D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.633563 3 O d -2 101 0.589393 5 C s
21 0.544982 1 O d 1 75 0.521307 3 O d 1
74 -0.496957 3 O d 0 41 -0.442469 2 N s
10 0.388909 1 O s 39 0.389110 2 N py
77 -0.365550 3 O d -2 68 0.360041 3 O s
Vector 263 Occ=0.000000D+00 E= 6.470785D+00
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.677613 9 C s 105 1.544554 5 C s
195 1.532136 9 C pz 219 1.400030 10 O s
155 -1.286046 7 N s 246 -1.028123 11 N s
159 0.970259 7 N s 231 -0.862427 10 O d 2
108 -0.839794 5 C pz 223 0.821998 10 O s
Vector 264 Occ=0.000000D+00 E= 6.489864D+00
MO Center= -7.0D-01, -9.1D-01, 1.9D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.898436 2 N s 21 -0.645717 1 O d 1
74 -0.596111 3 O d 0 103 0.533716 5 C py
38 0.514056 2 N px 101 -0.495875 5 C s
75 0.493170 3 O d 1 26 0.412493 1 O d 1
37 0.409796 2 N s 79 0.393376 3 O d 0
Vector 265 Occ=0.000000D+00 E= 6.544920D+00
MO Center= -3.7D-01, -1.5D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.112942 11 N s 37 -0.954811 2 N s
19 0.933054 1 O d -1 250 0.819509 11 N s
192 -0.792767 9 C s 41 -0.788200 2 N s
104 0.755840 5 C pz 24 -0.634686 1 O d -1
196 -0.633831 9 C s 40 0.618740 2 N pz
Vector 266 Occ=0.000000D+00 E= 6.591828D+00
MO Center= -1.6D-01, -1.9D+00, 1.5D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.345292 1 O s 14 1.161436 1 O s
11 -0.939375 1 O px 105 0.810448 5 C s
275 -0.810358 13 H s 37 -0.802686 2 N s
101 0.804044 5 C s 196 -0.784211 9 C s
250 -0.767321 11 N s 108 -0.696314 5 C pz
Vector 267 Occ=0.000000D+00 E= 6.677109D+00
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.883189 10 O d 0 234 -0.681941 10 O d 0
230 -0.550837 10 O d 1 220 -0.495916 10 O px
207 -0.470322 9 C d 0 231 -0.438531 10 O d 2
235 0.421587 10 O d 1 236 0.335904 10 O d 2
222 -0.321787 10 O pz 208 0.312026 9 C d 1
Vector 268 Occ=0.000000D+00 E= 6.733843D+00
MO Center= -4.7D-01, -1.3D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.649698 7 N s 64 -1.331855 3 O s
40 1.273898 2 N pz 68 -1.195537 3 O s
103 -1.157316 5 C py 132 -1.129968 6 N s
14 1.107641 1 O s 101 1.001012 5 C s
66 0.968457 3 O py 10 0.890254 1 O s
Vector 269 Occ=0.000000D+00 E= 6.767162D+00
MO Center= -6.2D-01, -1.1D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.844957 2 N s 64 -2.306136 3 O s
10 -2.246988 1 O s 68 -1.363594 3 O s
66 1.312134 3 O py 196 1.274134 9 C s
83 1.252442 4 H s 105 -0.935409 5 C s
275 0.917024 13 H s 11 0.878580 1 O px
Vector 270 Occ=0.000000D+00 E= 6.810930D+00
MO Center= -8.3D-01, -7.0D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.397504 1 O s 68 -2.108010 3 O s
39 2.046335 2 N py 64 -1.791722 3 O s
10 1.625500 1 O s 43 1.460793 2 N py
132 1.122769 6 N s 159 -1.093703 7 N s
38 -0.942235 2 N px 104 -0.924480 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.852844D+00
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.566260 9 C s 219 -2.579622 10 O s
132 2.235209 6 N s 159 -2.062759 7 N s
223 -1.695643 10 O s 222 -1.524668 10 O pz
196 1.233845 9 C s 246 -1.032158 11 N s
250 -1.033768 11 N s 230 0.894723 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898473D+00
MO Center= 1.4D+00, 7.8D-01, -2.7D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.314713 9 C d -1 221 1.063536 10 O py
228 -0.978554 10 O d -1 233 0.953601 10 O d -1
248 0.784319 11 N py 246 0.780020 11 N s
205 -0.647456 9 C d -2 192 -0.573391 9 C s
155 -0.553524 7 N s 157 0.538713 7 N py
Vector 273 Occ=0.000000D+00 E= 7.004392D+00
MO Center= -8.8D-01, -6.2D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.306716 3 O s 83 2.010114 4 H s
14 -1.738350 1 O s 67 -1.720667 3 O pz
39 -1.493665 2 N py 43 -1.199648 2 N py
12 -1.186442 1 O py 64 -1.104635 3 O s
78 0.975667 3 O d -1 73 -0.920590 3 O d -1
Vector 274 Occ=0.000000D+00 E= 7.028488D+00
MO Center= -3.2D-01, -1.6D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.315100 2 N s 275 -1.684025 13 H s
12 -1.512885 1 O py 159 1.373523 7 N s
14 -1.324124 1 O s 10 0.977723 1 O s
23 0.907503 1 O d -2 18 -0.886074 1 O d -2
67 0.839820 3 O pz 132 -0.799073 6 N s
Vector 275 Occ=0.000000D+00 E= 2.352863D+01
MO Center= 8.4D-02, 4.1D-02, -1.4D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.030838 5 C s 92 -1.835287 5 C s
101 -1.660338 5 C s 246 1.256090 11 N s
192 -1.199235 9 C s 37 1.028607 2 N s
184 0.988706 9 C s 183 -0.893598 9 C s
97 -0.872004 5 C s 219 0.872340 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372663D+01
MO Center= 6.6D-01, 4.9D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.051310 9 C s 183 -1.839245 9 C s
219 1.732989 10 O s 192 -1.230742 9 C s
196 1.104188 9 C s 188 -1.062935 9 C s
105 -1.038345 5 C s 93 -0.999593 5 C s
195 0.933207 9 C pz 159 -0.903044 7 N s
Vector 277 Occ=0.000000D+00 E= 3.498697D+01
MO Center= -2.0D-01, 6.4D-01, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.506292 5 C s 147 -1.379156 7 N s
29 -1.308943 2 N s 146 1.297641 7 N s
28 1.228862 2 N s 120 -1.138194 6 N s
119 1.071529 6 N s 128 -0.845980 6 N s
250 -0.849276 11 N s 192 0.782708 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516968D+01
MO Center= -2.6D-01, 1.9D-01, 3.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.744932 2 N s 28 1.629100 2 N s
147 1.384144 7 N s 146 -1.295212 7 N s
192 -0.647429 9 C s 104 0.612516 5 C pz
250 0.614816 11 N s 41 -0.606050 2 N s
33 0.511015 2 N s 37 -0.509740 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520550D+01
MO Center= 5.5D-02, 5.2D-01, -3.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.396011 11 N s 120 1.345371 6 N s
237 -1.307881 11 N s 119 -1.258562 6 N s
147 -1.015331 7 N s 146 0.949264 7 N s
159 0.887970 7 N s 128 0.859167 6 N s
103 -0.720960 5 C py 29 -0.701266 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529272D+01
MO Center= 1.9D-01, 3.3D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.707483 11 N s 237 1.595438 11 N s
120 1.393368 6 N s 119 -1.300009 6 N s
246 -1.062555 11 N s 128 0.948065 6 N s
103 -0.651561 5 C py 195 0.647562 9 C pz
147 -0.642819 7 N s 146 0.599461 7 N s
Vector 281 Occ=0.000000D+00 E= 4.953065D+01
MO Center= -2.4D-01, -1.7D+00, 1.5D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.133956 1 O s 41 -2.074356 2 N s
1 2.041318 1 O s 14 1.078452 1 O s
56 -0.983686 3 O s 55 0.941080 3 O s
10 -0.778138 1 O s 68 0.720435 3 O s
108 0.495619 5 C pz 196 0.466921 9 C s
Vector 282 Occ=0.000000D+00 E= 4.956263D+01
MO Center= -8.9D-01, -5.3D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.119162 3 O s 55 2.025761 3 O s
68 1.291451 3 O s 2 0.978177 1 O s
64 -0.974852 3 O s 1 -0.934971 1 O s
41 -0.776457 2 N s 14 -0.627283 1 O s
132 0.611277 6 N s 44 -0.564664 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967091D+01
MO Center= 1.4D+00, 7.7D-01, -2.6D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.335779 10 O s 210 2.231344 10 O s
195 -0.763440 9 C pz 219 -0.709428 10 O s
128 -0.525744 6 N s 223 -0.462857 10 O s
105 -0.442762 5 C s 215 0.423487 10 O s
155 0.415860 7 N s 193 0.411239 9 C px
center of mass
--------------
x = 0.11963488 y = 0.05209495 z = -0.05730122
moments of inertia (a.u.)
------------------
1773.582768501730 -93.391910354885 508.132547817936
-93.391910354885 1406.903543736642 482.363953955625
508.132547817936 482.363953955625 895.456263666642
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.781257 -3.825813 -3.825813 6.870369
1 0 1 0 -0.725073 -0.997729 -0.997729 1.270386
1 0 0 1 0.823509 1.344807 1.344807 -1.866104
2 2 0 0 -29.290885 -84.369307 -84.369307 139.447728
2 1 1 0 4.123740 -23.009553 -23.009553 50.142845
2 1 0 1 -7.835292 128.593200 128.593200 -265.021692
2 0 2 0 -9.982443 -178.073639 -178.073639 346.164835
2 0 1 1 -12.252247 121.482322 121.482322 -255.216892
2 0 0 2 -16.830262 -305.416959 -305.416959 594.003657
Line search:
step= 1.00 grad=-3.4D-04 hess= 6.6D-05 energy= -522.554018 mode=downhill
new step= 2.56 predicted energy= -522.554179
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 9
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.03006536 -2.05932804 1.35939276
2 N 7.0000 -0.49349802 -0.81441955 1.25543220
3 O 8.0000 -1.14337646 -0.23549301 2.26812026
4 H 1.0000 -1.31389265 -0.91709371 2.95502571
5 C 6.0000 -0.11749603 -0.10145751 0.21611165
6 N 7.0000 -0.43622416 1.27519280 0.16323938
7 N 7.0000 0.07352522 1.69361482 -0.88619545
8 H 1.0000 -0.02714732 2.68631079 -1.15819210
9 C 6.0000 0.83382353 0.63639846 -1.68376922
10 O 8.0000 1.40315459 0.79783451 -2.68329682
11 N 7.0000 0.61680769 -0.47130451 -0.84528150
12 H 1.0000 1.05903911 -1.37262836 -1.01153697
13 H 1.0000 -0.77349247 -2.70260979 1.31253200
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.4482013454
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.4334754169 1.3404153154 -2.5398383704
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2105.2
Time prior to 1st pass: 2105.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5518025466 -9.92D+02 9.31D-04 1.45D-02 2118.8
d= 0,ls=0.0,diis 2 -522.5541316404 -2.33D-03 8.04D-05 2.29D-04 2132.5
d= 0,ls=0.0,diis 3 -522.5541069224 2.47D-05 5.50D-05 5.29D-04 2146.2
d= 0,ls=0.0,diis 4 -522.5541603764 -5.35D-05 2.07D-05 7.44D-05 2159.9
d= 0,ls=0.0,diis 5 -522.5541670584 -6.68D-06 1.03D-05 1.56D-05 2173.6
d= 0,ls=0.0,diis 6 -522.5541687373 -1.68D-06 2.88D-06 1.44D-06 2187.2
d= 0,ls=0.0,diis 7 -522.5541689046 -1.67D-07 8.31D-07 1.03D-07 2200.4
Total DFT energy = -522.554168904584
One electron energy = -1616.102743599882
Coulomb energy = 689.207391171394
Exchange-Corr. energy = -65.107017821478
Nuclear repulsion energy = 469.448201345382
Numeric. integr. density = 66.000008031372
Total iterative time = 95.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962503D+01
MO Center= -3.0D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469653 1 O s
41 -0.029484 2 N s 14 0.027279 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962160D+01
MO Center= -1.1D+00, -2.4D-01, 2.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551329 3 O s 56 0.469643 3 O s
68 0.030826 3 O s 41 -0.029572 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953797D+01
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551284 10 O s 211 0.469645 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495473D+01
MO Center= -4.9D-01, -8.1D-01, 1.3D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557511 2 N s 29 0.465556 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487666D+01
MO Center= 7.3D-02, 1.7D+00, -8.9D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557312 7 N s 147 0.465637 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485471D+01
MO Center= -4.4D-01, 1.3D+00, 1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557327 6 N s 120 0.465696 6 N s
128 -0.031822 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479924D+01
MO Center= 6.2D-01, -4.7D-01, -8.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075109D+01
MO Center= -1.2D-01, -1.0D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563010 5 C s 93 0.462922 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073393D+01
MO Center= 8.3D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563068 9 C s 184 0.462861 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636191D+00
MO Center= -5.2D-01, -9.9D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362813 2 N s 6 0.283310 1 O s
60 0.264009 3 O s 41 0.249927 2 N s
10 0.217157 1 O s 64 0.206051 3 O s
68 -0.175604 3 O s 37 0.169385 2 N s
29 -0.129913 2 N s 14 -0.123690 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568609D+00
MO Center= 1.1D-03, 1.0D+00, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330828 7 N s 124 0.310131 6 N s
128 0.177167 6 N s 155 0.175027 7 N s
188 0.136472 9 C s 97 0.131686 5 C s
242 0.126871 11 N s 246 0.123731 11 N s
147 -0.119816 7 N s 120 -0.112686 6 N s
Vector 12 Occ=2.000000D+00 E=-1.498387D+00
MO Center= -6.1D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.386478 3 O s 6 0.366305 1 O s
64 -0.320259 3 O s 10 0.309192 1 O s
68 0.201206 3 O s 14 -0.155874 1 O s
56 0.133109 3 O s 2 -0.126412 1 O s
35 -0.115884 2 N py 43 -0.111439 2 N py
Vector 13 Occ=2.000000D+00 E=-1.486522D+00
MO Center= 1.1D+00, 7.5D-01, -2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.460744 10 O s 219 0.318538 10 O s
188 0.263872 9 C s 211 -0.160165 10 O s
124 -0.121191 6 N s 218 0.104355 10 O pz
184 -0.100194 9 C s 210 -0.100212 10 O s
191 -0.091659 9 C pz 187 -0.086966 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400595D+00
MO Center= 2.8D-01, -4.3D-02, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.377630 11 N s 246 0.250695 11 N s
97 0.242042 5 C s 151 -0.201024 7 N s
238 -0.138358 11 N s 6 -0.117111 1 O s
124 -0.107560 6 N s 10 -0.100103 1 O s
215 -0.094946 10 O s 93 -0.090489 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320755D+00
MO Center= -2.0D-01, -4.1D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253073 2 N s 242 -0.216247 11 N s
37 0.212602 2 N s 97 0.208879 5 C s
60 -0.194542 3 O s 246 -0.185092 11 N s
6 -0.166813 1 O s 64 -0.167389 3 O s
10 -0.141779 1 O s 41 -0.140029 2 N s
Vector 16 Occ=2.000000D+00 E=-1.215038D+00
MO Center= -8.1D-02, 8.3D-01, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.307542 7 N s 124 -0.268280 6 N s
155 0.267524 7 N s 128 -0.258942 6 N s
33 0.189384 2 N s 37 0.135256 2 N s
41 -0.132181 2 N s 196 0.128595 9 C s
99 -0.127443 5 C py 132 0.124992 6 N s
Vector 17 Occ=2.000000D+00 E=-1.110643D+00
MO Center= 2.6D-01, 4.7D-01, -6.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.357637 7 N s 132 -0.284035 6 N s
188 -0.217300 9 C s 196 -0.188212 9 C s
242 0.151815 11 N s 244 -0.147993 11 N py
154 0.141199 7 N pz 126 0.134108 6 N py
105 0.129589 5 C s 192 -0.127618 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086213D+00
MO Center= -1.8D-01, -3.2D-01, 5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.236257 5 C s 33 -0.176280 2 N s
36 -0.150852 2 N pz 8 -0.138519 1 O py
60 0.139029 3 O s 37 -0.133649 2 N s
64 0.131931 3 O s 245 0.130338 11 N pz
63 0.125217 3 O pz 159 0.114034 7 N s
Vector 19 Occ=2.000000D+00 E=-1.066726D+00
MO Center= -2.6D-01, -1.0D+00, 9.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222552 1 O py 35 -0.184165 2 N py
63 0.150491 3 O pz 4 0.148992 1 O py
159 -0.148728 7 N s 12 0.129569 1 O py
31 -0.120995 2 N py 34 0.120362 2 N px
275 -0.112647 13 H s 59 0.101306 3 O pz
Vector 20 Occ=2.000000D+00 E=-1.012599D+00
MO Center= -1.5D-01, -3.2D-01, 4.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.189486 2 N pz 245 0.185749 11 N pz
100 -0.181513 5 C pz 63 -0.179758 3 O pz
132 0.159968 6 N s 188 -0.158274 9 C s
159 -0.157302 7 N s 32 0.126377 2 N pz
241 0.124756 11 N pz 96 -0.123794 5 C pz
Vector 21 Occ=2.000000D+00 E=-9.852185D-01
MO Center= -1.5D-01, 4.4D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.171589 6 N pz 153 0.168122 7 N py
99 0.157231 5 C py 128 0.133530 6 N s
154 -0.127762 7 N pz 174 0.128192 8 H s
126 -0.126174 6 N py 36 0.123476 2 N pz
123 0.117922 6 N pz 149 0.116928 7 N py
Vector 22 Occ=2.000000D+00 E=-9.632325D-01
MO Center= -2.8D-01, -1.9D-01, 6.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.164361 2 N px 35 0.158496 2 N py
10 0.150427 1 O s 159 0.144281 7 N s
98 0.135162 5 C px 7 0.125703 1 O px
125 0.117796 6 N px 37 -0.112110 2 N s
154 0.111465 7 N pz 6 0.110086 1 O s
Vector 23 Occ=2.000000D+00 E=-9.412862D-01
MO Center= 5.5D-01, 2.4D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259722 11 N py 159 0.201504 7 N s
153 0.196597 7 N py 265 -0.188558 12 H s
190 -0.187183 9 C py 240 0.176927 11 N py
132 -0.149677 6 N s 264 -0.133076 12 H s
149 0.130929 7 N py 186 -0.127798 9 C py
Vector 24 Occ=2.000000D+00 E=-9.179124D-01
MO Center= 3.9D-03, 3.2D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187134 7 N px 10 -0.157832 1 O s
125 0.150537 6 N px 7 -0.148800 1 O px
159 -0.136765 7 N s 156 0.129797 7 N px
148 0.120990 7 N px 189 0.109516 9 C px
6 -0.107448 1 O s 3 -0.103078 1 O px
Vector 25 Occ=2.000000D+00 E=-8.666439D-01
MO Center= -7.9D-01, -5.6D-01, 1.8D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.316204 7 N s 132 -0.286087 6 N s
64 0.274341 3 O s 62 0.244643 3 O py
60 0.188162 3 O s 58 0.170983 3 O py
66 0.170258 3 O py 9 -0.141117 1 O pz
83 -0.140860 4 H s 63 -0.133180 3 O pz
Vector 26 Occ=2.000000D+00 E=-8.536766D-01
MO Center= 1.3D+00, 7.8D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433967 10 O s 215 0.295007 10 O s
218 -0.286834 10 O pz 188 -0.222902 9 C s
214 -0.207545 10 O pz 192 -0.181037 9 C s
216 0.173091 10 O px 191 0.164060 9 C pz
222 -0.148921 10 O pz 212 0.124865 10 O px
Vector 27 Occ=2.000000D+00 E=-8.199835D-01
MO Center= 8.6D-02, -4.3D-01, 3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.227312 1 O px 10 0.186195 1 O s
11 0.171061 1 O px 62 -0.161732 3 O py
3 0.157299 1 O px 189 0.146910 9 C px
216 0.139527 10 O px 159 -0.125369 7 N s
66 -0.122432 3 O py 132 0.122008 6 N s
Vector 28 Occ=2.000000D+00 E=-8.162617D-01
MO Center= 1.7D-01, 6.6D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178218 1 O px 125 0.149881 6 N px
152 0.148592 7 N px 10 0.140060 1 O s
243 -0.134651 11 N px 11 0.133971 1 O px
216 -0.128990 10 O px 62 -0.125879 3 O py
3 0.123448 1 O px 189 -0.117234 9 C px
Vector 29 Occ=2.000000D+00 E=-7.878941D-01
MO Center= -6.9D-02, 1.1D+00, -3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.393909 6 N s 124 0.229861 6 N s
126 0.207219 6 N py 217 0.172418 10 O py
127 0.171090 6 N pz 125 -0.161828 6 N px
155 -0.155707 7 N s 130 0.152897 6 N py
122 0.140891 6 N py 221 0.129820 10 O py
Vector 30 Occ=2.000000D+00 E=-7.757168D-01
MO Center= 2.1D-01, -8.8D-02, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.172930 5 C px 243 0.169049 11 N px
9 -0.156812 1 O pz 216 -0.150833 10 O px
13 -0.140694 1 O pz 247 0.134917 11 N px
102 0.128808 5 C px 61 -0.122710 3 O px
94 0.113745 5 C px 220 -0.113870 10 O px
Vector 31 Occ=2.000000D+00 E=-7.707406D-01
MO Center= -3.6D-01, -1.4D+00, 1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.363991 1 O pz 13 0.323423 1 O pz
5 0.249723 1 O pz 61 -0.220852 3 O px
132 -0.207066 6 N s 159 0.200765 7 N s
65 -0.184347 3 O px 57 -0.151948 3 O px
196 -0.129740 9 C s 62 0.107228 3 O py
Vector 32 Occ=2.000000D+00 E=-7.028073D-01
MO Center= 9.3D-01, 8.4D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.360369 10 O py 221 0.291185 10 O py
213 0.247923 10 O py 159 -0.202636 7 N s
128 -0.162789 6 N s 41 0.141488 2 N s
127 -0.111171 6 N pz 216 -0.107673 10 O px
154 0.104551 7 N pz 132 0.102124 6 N s
Vector 33 Occ=2.000000D+00 E=-6.746814D-01
MO Center= -5.1D-02, -2.9D-01, 2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.212098 3 O px 65 0.195927 3 O px
34 -0.192111 2 N px 243 0.188479 11 N px
247 0.170456 11 N px 38 -0.168786 2 N px
216 -0.147862 10 O px 57 0.145306 3 O px
30 -0.126379 2 N px 239 0.124620 11 N px
Vector 34 Occ=0.000000D+00 E=-5.660622D-01
MO Center= -1.5D-01, 6.9D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.236048 6 N px 125 0.231072 6 N px
156 -0.230628 7 N px 152 -0.217954 7 N px
34 -0.199642 2 N px 38 -0.184480 2 N px
121 0.152114 6 N px 148 -0.142167 7 N px
131 0.140084 6 N pz 127 0.136162 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.076233D-01
MO Center= -1.5D-01, 2.2D-01, 6.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.425894 5 C px 98 0.309774 5 C px
129 -0.282079 6 N px 104 0.243178 5 C pz
38 -0.240937 2 N px 125 -0.217291 6 N px
41 0.204895 2 N s 94 0.196026 5 C px
34 -0.185352 2 N px 156 0.176352 7 N px
Vector 36 Occ=0.000000D+00 E=-3.669594D-01
MO Center= 7.7D-01, 4.9D-01, -1.6D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493384 9 C px 189 0.330025 9 C px
195 0.286073 9 C pz 220 -0.249335 10 O px
247 -0.240573 11 N px 216 -0.212476 10 O px
185 0.210687 9 C px 102 0.194109 5 C px
191 0.190261 9 C pz 243 -0.163260 11 N px
Vector 37 Occ=0.000000D+00 E=-3.552617D-01
MO Center= -5.9D-01, -1.7D+00, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.066319 2 N s 14 -0.815415 1 O s
10 -0.585755 1 O s 276 0.533027 13 H s
37 0.471271 2 N s 43 -0.268750 2 N py
132 -0.268304 6 N s 6 -0.262728 1 O s
11 0.234131 1 O px 39 -0.216962 2 N py
Vector 38 Occ=0.000000D+00 E=-3.431771D-01
MO Center= -6.0D-01, -4.5D-01, 1.3D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.791916 3 O s 132 0.644086 6 N s
84 -0.516732 4 H s 64 0.480106 3 O s
41 -0.434226 2 N s 128 0.380368 6 N s
103 -0.292816 5 C py 43 -0.263101 2 N py
159 -0.263790 7 N s 246 -0.257974 11 N s
Vector 39 Occ=0.000000D+00 E=-3.214982D-01
MO Center= 3.2D-01, 2.0D-01, -5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.787055 9 C s 41 0.721969 2 N s
132 0.715277 6 N s 155 0.564055 7 N s
37 0.521254 2 N s 246 0.518121 11 N s
192 -0.464312 9 C s 14 -0.429753 1 O s
162 -0.384304 7 N pz 266 -0.384591 12 H s
Vector 40 Occ=0.000000D+00 E=-3.124063D-01
MO Center= -6.8D-01, -8.7D-01, 1.3D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.120649 2 N s 37 0.927342 2 N s
132 -0.697485 6 N s 105 -0.593034 5 C s
84 -0.574079 4 H s 33 0.366188 2 N s
276 -0.354658 13 H s 250 -0.350072 11 N s
71 0.338209 3 O pz 44 -0.333425 2 N pz
Vector 41 Occ=0.000000D+00 E=-2.933519D-01
MO Center= -1.6D-01, 1.2D+00, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.234907 7 N s 132 -1.073369 6 N s
175 -0.746662 8 H s 105 0.733720 5 C s
84 -0.552668 4 H s 68 0.466436 3 O s
155 0.406526 7 N s 44 -0.386915 2 N pz
176 -0.359470 8 H s 192 -0.347228 9 C s
Vector 42 Occ=0.000000D+00 E=-2.800470D-01
MO Center= 2.2D-01, -2.6D-01, -3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.862227 5 C s 159 0.770833 7 N s
132 -0.676867 6 N s 266 -0.674201 12 H s
196 0.583593 9 C s 192 -0.484818 9 C s
44 -0.401345 2 N pz 68 0.389654 3 O s
101 -0.362714 5 C s 14 -0.357043 1 O s
Vector 43 Occ=0.000000D+00 E=-2.595889D-01
MO Center= -1.8D-01, -1.0D+00, 7.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.849454 9 C s 132 0.805815 6 N s
84 0.711120 4 H s 276 -0.638216 13 H s
68 -0.516669 3 O s 14 0.504787 1 O s
106 0.497313 5 C px 85 0.429460 4 H s
266 0.431545 12 H s 267 0.415705 12 H s
Vector 44 Occ=0.000000D+00 E=-2.417510D-01
MO Center= 1.5D-01, 6.4D-02, -5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.137364 9 C s 132 -0.974909 6 N s
108 0.634910 5 C pz 192 0.610783 9 C s
162 0.575118 7 N pz 105 -0.555382 5 C s
41 -0.515541 2 N s 106 0.516952 5 C px
250 0.509609 11 N s 253 0.492340 11 N pz
Vector 45 Occ=0.000000D+00 E=-2.361822D-01
MO Center= 1.5D-01, 7.3D-01, -4.6D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.549823 9 C s 105 -1.199860 5 C s
192 0.900614 9 C s 68 -0.816178 3 O s
108 -0.686809 5 C pz 14 0.586017 1 O s
41 0.455861 2 N s 43 0.425332 2 N py
44 0.422255 2 N pz 84 0.422810 4 H s
Vector 46 Occ=0.000000D+00 E=-2.279287D-01
MO Center= 3.2D-01, 3.6D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.481468 2 N s 132 1.401032 6 N s
108 -1.203270 5 C pz 276 1.017783 13 H s
196 -0.951023 9 C s 159 -0.843285 7 N s
106 0.834795 5 C px 14 -0.803386 1 O s
162 -0.705953 7 N pz 107 0.608488 5 C py
Vector 47 Occ=0.000000D+00 E=-2.119695D-01
MO Center= 1.2D-02, -1.9D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.565491 2 N s 107 1.866834 5 C py
14 -1.117329 1 O s 101 1.090389 5 C s
196 -1.012311 9 C s 132 -0.857386 6 N s
108 -0.826304 5 C pz 134 0.669225 6 N py
68 -0.546312 3 O s 135 -0.539795 6 N pz
Vector 48 Occ=0.000000D+00 E=-1.935159D-01
MO Center= -7.8D-01, -5.5D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.540353 6 N s 159 -5.370746 7 N s
162 -1.751429 7 N pz 135 -1.438682 6 N pz
107 -1.180223 5 C py 160 0.994459 7 N px
108 0.987845 5 C pz 105 0.965538 5 C s
133 0.937871 6 N px 161 0.840267 7 N py
Vector 49 Occ=0.000000D+00 E=-1.890557D-01
MO Center= 7.2D-01, 7.7D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.048514 6 N s 159 -4.750453 7 N s
162 -1.684586 7 N pz 135 -1.331125 6 N pz
14 -1.138478 1 O s 107 -1.049282 5 C py
105 1.043095 5 C s 252 0.953385 11 N py
161 0.902007 7 N py 108 0.692994 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.816575D-01
MO Center= -7.7D-02, -7.1D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.433453 6 N s 159 -2.047240 7 N s
105 1.174946 5 C s 253 -1.118864 11 N pz
107 -0.924449 5 C py 276 -0.906295 13 H s
250 -0.861509 11 N s 106 0.743759 5 C px
160 0.735667 7 N px 196 -0.719761 9 C s
Vector 51 Occ=0.000000D+00 E=-1.727284D-01
MO Center= 1.4D-02, 5.5D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.519499 6 N s 108 -2.259532 5 C pz
159 -2.234422 7 N s 41 2.061371 2 N s
68 -1.694757 3 O s 250 -1.529654 11 N s
199 1.032078 9 C pz 84 0.976549 4 H s
161 0.940291 7 N py 44 0.892681 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.599040D-01
MO Center= 5.5D-01, -7.1D-02, -1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.911315 9 C s 41 -2.249693 2 N s
198 -1.840518 9 C py 108 1.706744 5 C pz
101 -1.155298 5 C s 68 0.967644 3 O s
132 -0.903336 6 N s 161 0.873612 7 N py
252 0.810758 11 N py 276 0.789484 13 H s
Vector 53 Occ=0.000000D+00 E=-1.572777D-01
MO Center= -4.3D-01, -1.3D+00, 7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.681212 2 N s 68 -3.102210 3 O s
159 3.054546 7 N s 108 -2.912706 5 C pz
196 -2.388370 9 C s 106 1.959512 5 C px
44 1.849302 2 N pz 14 -1.607409 1 O s
267 -1.296698 12 H s 42 -1.258123 2 N px
Vector 54 Occ=0.000000D+00 E=-1.523875D-01
MO Center= 2.7D-01, 3.4D-01, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.091417 9 C s 108 2.132513 5 C pz
252 -1.815209 11 N py 41 -1.611193 2 N s
106 -1.181316 5 C px 197 -1.030305 9 C px
198 0.982360 9 C py 107 0.958874 5 C py
68 0.894687 3 O s 161 -0.772857 7 N py
Vector 55 Occ=0.000000D+00 E=-1.423383D-01
MO Center= -4.8D-01, -2.1D-01, 1.5D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.277624 2 N s 44 2.018266 2 N pz
68 -1.711356 3 O s 196 -1.477073 9 C s
105 1.457339 5 C s 43 -1.382825 2 N py
85 -1.335406 4 H s 199 -1.331791 9 C pz
276 -1.073036 13 H s 250 1.032375 11 N s
Vector 56 Occ=0.000000D+00 E=-1.291026D-01
MO Center= -4.0D-01, -2.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.587449 7 N s 132 4.313383 6 N s
107 2.366360 5 C py 68 -2.304964 3 O s
161 1.971620 7 N py 42 -1.937392 2 N px
41 1.854978 2 N s 196 -1.766219 9 C s
44 1.683448 2 N pz 277 1.527995 13 H s
Vector 57 Occ=0.000000D+00 E=-1.210377D-01
MO Center= -2.3D-01, 9.0D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.388346 6 N s 176 -1.799470 8 H s
42 1.622032 2 N px 107 1.557754 5 C py
161 1.399492 7 N py 41 1.348290 2 N s
106 -1.115744 5 C px 162 -1.086484 7 N pz
134 -1.025982 6 N py 159 -0.809533 7 N s
Vector 58 Occ=0.000000D+00 E=-1.188903D-01
MO Center= 2.3D-01, -7.7D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.365185 9 C s 250 -3.170018 11 N s
267 -2.807324 12 H s 107 -1.561005 5 C py
85 1.190903 4 H s 162 1.115695 7 N pz
68 1.103394 3 O s 252 -1.097609 11 N py
198 -1.072504 9 C py 176 0.979352 8 H s
Vector 59 Occ=0.000000D+00 E=-1.110528D-01
MO Center= -3.8D-02, 5.4D-01, -9.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.949837 9 C s 105 3.842443 5 C s
250 -2.395787 11 N s 108 -1.980974 5 C pz
197 1.735307 9 C px 160 -1.712079 7 N px
133 1.524052 6 N px 199 -1.409373 9 C pz
14 1.364797 1 O s 43 1.203730 2 N py
Vector 60 Occ=0.000000D+00 E=-1.082092D-01
MO Center= 7.2D-01, 2.6D-02, -7.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.823359 5 C s 196 -4.731829 9 C s
108 -4.616749 5 C pz 132 -3.474222 6 N s
199 -2.973540 9 C pz 106 2.782757 5 C px
267 -2.690386 12 H s 43 2.675684 2 N py
14 2.496300 1 O s 68 -1.931326 3 O s
Vector 61 Occ=0.000000D+00 E=-1.038215D-01
MO Center= -1.5D-01, -4.5D-01, -7.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.050170 9 C s 159 -6.415770 7 N s
41 -5.144295 2 N s 132 5.125808 6 N s
108 5.002345 5 C pz 199 3.759001 9 C pz
105 -3.605178 5 C s 107 -2.838276 5 C py
267 -2.487280 12 H s 14 2.411367 1 O s
Vector 62 Occ=0.000000D+00 E=-9.967133D-02
MO Center= 2.7D-03, 1.2D+00, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.928931 5 C s 196 -3.722525 9 C s
159 3.584104 7 N s 132 -3.027493 6 N s
199 -2.426780 9 C pz 108 -1.910871 5 C pz
176 -1.903115 8 H s 250 -1.910320 11 N s
43 -1.628476 2 N py 107 1.464682 5 C py
Vector 63 Occ=0.000000D+00 E=-9.080318D-02
MO Center= -1.5D-01, 8.9D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.591319 9 C s 105 -8.667498 5 C s
159 5.717185 7 N s 132 -5.336565 6 N s
107 -4.649910 5 C py 108 4.395336 5 C pz
135 3.561950 6 N pz 199 3.291030 9 C pz
160 -3.058360 7 N px 162 2.994430 7 N pz
Vector 64 Occ=0.000000D+00 E=-8.005096D-02
MO Center= -7.0D-01, -8.7D-01, 6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.338854 5 C py 132 4.692549 6 N s
41 4.386797 2 N s 43 -4.161434 2 N py
196 -4.037538 9 C s 159 -3.288384 7 N s
162 -2.856496 7 N pz 250 2.826361 11 N s
252 -2.426825 11 N py 14 -2.141603 1 O s
Vector 65 Occ=0.000000D+00 E=-7.389492D-02
MO Center= -1.5D-01, -1.9D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.703381 7 N s 132 5.260766 6 N s
43 -3.678687 2 N py 196 -3.495930 9 C s
108 -3.249942 5 C pz 14 -2.642277 1 O s
162 -2.352834 7 N pz 107 2.266348 5 C py
106 -2.213829 5 C px 133 2.073136 6 N px
Vector 66 Occ=0.000000D+00 E=-6.300336D-02
MO Center= 5.4D-01, -9.0D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.727269 7 N s 105 -6.809371 5 C s
132 -5.219690 6 N s 135 3.502017 6 N pz
108 2.891946 5 C pz 68 2.618925 3 O s
196 2.624164 9 C s 134 -2.420893 6 N py
107 -2.276466 5 C py 44 -2.250999 2 N pz
Vector 67 Occ=0.000000D+00 E=-5.587176D-02
MO Center= 2.2D-01, -3.3D-01, 8.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.655410 2 N s 196 -8.513899 9 C s
159 7.769978 7 N s 250 7.587414 11 N s
105 -6.940473 5 C s 68 -3.362753 3 O s
132 -3.289150 6 N s 101 -3.062097 5 C s
108 -2.826939 5 C pz 43 2.491131 2 N py
Vector 68 Occ=0.000000D+00 E=-5.153629D-02
MO Center= 3.6D-01, -5.6D-01, 3.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.042350 5 C s 196 -7.843660 9 C s
132 6.574367 6 N s 159 -6.576639 7 N s
44 -4.954530 2 N pz 253 -4.901616 11 N pz
41 -3.383618 2 N s 68 3.229264 3 O s
198 2.410193 9 C py 252 2.418975 11 N py
Vector 69 Occ=0.000000D+00 E=-4.458454D-02
MO Center= 6.4D-02, 2.6D-02, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.089470 2 N s 159 -3.727631 7 N s
105 -3.303183 5 C s 161 -2.869924 7 N py
175 2.512978 8 H s 68 -2.438491 3 O s
44 2.339687 2 N pz 251 -2.098327 11 N px
250 1.918270 11 N s 253 1.874657 11 N pz
Vector 70 Occ=0.000000D+00 E=-3.667597D-02
MO Center= -3.8D-01, -1.2D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.647991 5 C s 196 -8.519192 9 C s
41 -3.789606 2 N s 108 -3.255927 5 C pz
44 2.673618 2 N pz 253 -2.630723 11 N pz
132 2.310801 6 N s 42 2.102536 2 N px
133 2.037366 6 N px 198 1.633030 9 C py
Vector 71 Occ=0.000000D+00 E=-3.373474D-02
MO Center= -3.2D-01, -3.0D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.922646 7 N s 132 -11.031074 6 N s
135 5.281936 6 N pz 43 -4.541446 2 N py
134 -4.119885 6 N py 162 3.271986 7 N pz
105 3.118853 5 C s 250 -3.070431 11 N s
41 -2.569949 2 N s 68 2.343252 3 O s
Vector 72 Occ=0.000000D+00 E=-2.492221D-02
MO Center= -4.1D-03, -1.9D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.828854 2 N s 105 -8.758821 5 C s
250 -8.306554 11 N s 44 -5.883952 2 N pz
132 -5.855414 6 N s 196 5.832004 9 C s
42 5.099383 2 N px 108 -3.960382 5 C pz
14 -3.794333 1 O s 107 3.310914 5 C py
Vector 73 Occ=0.000000D+00 E=-1.935612D-02
MO Center= 4.0D-01, -8.0D-02, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -7.978921 11 N s 132 7.503127 6 N s
162 -4.532236 7 N pz 198 -4.468922 9 C py
266 3.961114 12 H s 159 -3.782829 7 N s
105 3.655926 5 C s 108 -3.629468 5 C pz
196 -3.401173 9 C s 252 3.389637 11 N py
Vector 74 Occ=0.000000D+00 E=-1.688559D-02
MO Center= -1.7D-02, -3.1D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.415420 2 N s 108 -10.899586 5 C pz
196 -9.405502 9 C s 105 7.508386 5 C s
42 -6.477225 2 N px 106 6.495777 5 C px
132 -6.468787 6 N s 68 -5.819761 3 O s
107 5.840481 5 C py 44 3.818077 2 N pz
Vector 75 Occ=0.000000D+00 E=-1.285833D-03
MO Center= -4.4D-02, -7.9D-02, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.833153 7 N s 132 7.391459 6 N s
196 6.097213 9 C s 162 -5.022258 7 N pz
135 -4.549046 6 N pz 108 4.291003 5 C pz
105 -4.099502 5 C s 43 3.904966 2 N py
198 -3.763521 9 C py 161 3.571299 7 N py
Vector 76 Occ=0.000000D+00 E= 7.287446D-03
MO Center= -3.8D-01, 1.2D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -13.212073 11 N s 159 12.474326 7 N s
105 11.312058 5 C s 108 -10.548087 5 C pz
196 -8.243220 9 C s 106 7.810503 5 C px
107 -6.139623 5 C py 43 5.681809 2 N py
14 5.457964 1 O s 68 -4.592239 3 O s
Vector 77 Occ=0.000000D+00 E= 2.415702D-02
MO Center= 1.6D-01, 5.4D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -21.745918 9 C s 41 20.088182 2 N s
132 -19.371365 6 N s 105 16.423016 5 C s
108 -12.775370 5 C pz 159 12.274574 7 N s
107 10.395146 5 C py 106 6.064233 5 C px
199 -5.032399 9 C pz 14 -4.756374 1 O s
Vector 78 Occ=0.000000D+00 E= 3.348143D-02
MO Center= 7.4D-01, 6.0D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.422976 6 N s 159 -15.020767 7 N s
196 9.551659 9 C s 108 7.805194 5 C pz
105 -6.898080 5 C s 135 -5.230189 6 N pz
41 -5.202508 2 N s 197 -3.784886 9 C px
107 -2.403389 5 C py 161 2.282348 7 N py
Vector 79 Occ=0.000000D+00 E= 4.148019D-02
MO Center= 1.5D-01, 3.7D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.035184 7 N s 134 -5.533122 6 N py
252 -4.818824 11 N py 266 -4.810263 12 H s
43 -4.502413 2 N py 132 -4.030101 6 N s
107 3.880201 5 C py 135 3.584153 6 N pz
108 -2.859664 5 C pz 14 -2.596166 1 O s
Vector 80 Occ=0.000000D+00 E= 4.714847D-02
MO Center= -3.1D-01, 6.5D-01, 8.1D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 37.183017 6 N s 159 -36.587451 7 N s
41 17.659003 2 N s 162 -10.404825 7 N pz
196 -10.220340 9 C s 108 -9.610579 5 C pz
135 -9.355351 6 N pz 105 7.540002 5 C s
14 -5.990105 1 O s 250 -5.794171 11 N s
Vector 81 Occ=0.000000D+00 E= 7.012466D-02
MO Center= 1.4D-01, 7.7D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.570369 7 N s 132 -12.195315 6 N s
161 -11.575601 7 N py 252 -8.245925 11 N py
41 7.578666 2 N s 250 -6.808001 11 N s
43 5.173018 2 N py 134 4.610747 6 N py
266 -4.599046 12 H s 223 -4.050978 10 O s
Vector 82 Occ=0.000000D+00 E= 7.593272D-02
MO Center= 4.4D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.146021 6 N s 159 -8.313923 7 N s
250 6.870334 11 N s 162 -6.125715 7 N pz
161 4.999237 7 N py 223 -4.723684 10 O s
105 4.033909 5 C s 175 -3.676447 8 H s
196 -3.563282 9 C s 44 2.861043 2 N pz
Vector 83 Occ=0.000000D+00 E= 8.499421D-02
MO Center= 1.1D+00, 1.0D-01, -1.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.680160 7 N s 132 -26.994854 6 N s
14 -9.462210 1 O s 135 9.400608 6 N pz
43 -8.321163 2 N py 162 8.141589 7 N pz
196 -6.967309 9 C s 105 6.860333 5 C s
134 -6.693739 6 N py 199 -5.213555 9 C pz
Vector 84 Occ=0.000000D+00 E= 8.782341D-02
MO Center= 9.1D-01, 3.6D-01, -1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 30.267366 5 C s 196 -28.881837 9 C s
132 -20.442931 6 N s 159 16.915913 7 N s
108 -12.496820 5 C pz 199 -11.266948 9 C pz
14 11.103117 1 O s 43 8.225871 2 N py
106 7.815752 5 C px 197 5.301981 9 C px
Vector 85 Occ=0.000000D+00 E= 9.278860D-02
MO Center= 5.3D-01, 2.8D-02, -7.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.879252 5 C s 196 -10.806907 9 C s
159 6.477444 7 N s 108 -5.769912 5 C pz
107 5.383620 5 C py 132 -5.018164 6 N s
14 4.518368 1 O s 199 -3.974100 9 C pz
266 -3.407921 12 H s 198 -3.350497 9 C py
Vector 86 Occ=0.000000D+00 E= 1.051345D-01
MO Center= -5.0D-01, -9.4D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.526840 2 N s 68 -15.445747 3 O s
132 -13.544261 6 N s 14 -11.946811 1 O s
159 11.731655 7 N s 196 -8.450615 9 C s
44 8.321781 2 N pz 108 -6.439151 5 C pz
223 5.831957 10 O s 252 -4.897659 11 N py
Vector 87 Occ=0.000000D+00 E= 1.214707D-01
MO Center= 1.9D-01, 1.9D-01, -4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.111968 11 N py 132 -4.422717 6 N s
196 -4.171968 9 C s 161 4.110979 7 N py
250 3.933886 11 N s 68 -3.532896 3 O s
105 2.937604 5 C s 135 2.787179 6 N pz
108 -2.622322 5 C pz 44 2.585788 2 N pz
Vector 88 Occ=0.000000D+00 E= 1.524227D-01
MO Center= -2.8D-01, -4.0D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 41.748569 7 N s 132 -33.119499 6 N s
68 20.141507 3 O s 135 15.810389 6 N pz
41 -12.421370 2 N s 134 -11.404391 6 N py
14 -11.202714 1 O s 162 10.580595 7 N pz
43 -9.462865 2 N py 196 -8.709976 9 C s
Vector 89 Occ=0.000000D+00 E= 1.634463D-01
MO Center= -1.1D-01, 2.2D-01, -1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.994751 7 N s 132 14.451575 6 N s
68 12.658180 3 O s 41 -8.404138 2 N s
196 6.363571 9 C s 84 -6.020819 4 H s
43 -5.315769 2 N py 14 -4.923700 1 O s
175 4.588796 8 H s 105 -4.294478 5 C s
Vector 90 Occ=0.000000D+00 E= 1.731869D-01
MO Center= -7.6D-01, 6.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 60.193524 7 N s 132 -49.227275 6 N s
135 23.295325 6 N pz 162 15.104130 7 N pz
134 -14.653942 6 N py 133 -9.251984 6 N px
160 -9.280290 7 N px 70 -6.363975 3 O py
84 -5.597532 4 H s 71 4.999964 3 O pz
Vector 91 Occ=0.000000D+00 E= 2.080114D-01
MO Center= -5.0D-01, -1.2D+00, 1.0D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.812064 7 N s 132 -22.011671 6 N s
14 9.029872 1 O s 43 8.996002 2 N py
135 8.712249 6 N pz 68 -6.162477 3 O s
162 5.527081 7 N pz 133 -4.346256 6 N px
250 -4.136009 11 N s 107 -4.030587 5 C py
Vector 92 Occ=0.000000D+00 E= 2.132678D-01
MO Center= -4.8D-01, -1.1D+00, 9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.669494 7 N s 132 -15.426589 6 N s
135 6.398146 6 N pz 162 4.883924 7 N pz
276 -3.990007 13 H s 134 -3.640146 6 N py
133 -3.592598 6 N px 84 -2.936704 4 H s
71 2.567129 3 O pz 160 -2.323997 7 N px
Vector 93 Occ=0.000000D+00 E= 2.465500D-01
MO Center= -4.6D-01, -4.4D-01, 1.0D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.153079 2 N s 196 -8.800833 9 C s
68 -8.471346 3 O s 108 -8.378457 5 C pz
44 7.498808 2 N pz 132 -5.385207 6 N s
159 4.595377 7 N s 84 -4.464093 4 H s
107 4.408521 5 C py 105 4.290610 5 C s
Vector 94 Occ=0.000000D+00 E= 2.516134D-01
MO Center= -5.2D-02, -5.1D-01, 1.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.639161 7 N s 132 -22.732296 6 N s
196 -13.536010 9 C s 105 11.562782 5 C s
135 11.070360 6 N pz 108 -9.960646 5 C pz
41 7.966954 2 N s 250 -7.061216 11 N s
162 6.523131 7 N pz 44 6.362473 2 N pz
Vector 95 Occ=0.000000D+00 E= 2.563427D-01
MO Center= -1.4D-02, -4.3D-01, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 17.486699 3 O s 43 -11.079023 2 N py
41 -9.590534 2 N s 14 -8.558019 1 O s
250 -7.934861 11 N s 44 -7.443970 2 N pz
42 7.279411 2 N px 159 6.326313 7 N s
134 -5.159759 6 N py 135 4.147426 6 N pz
Vector 96 Occ=0.000000D+00 E= 2.666572D-01
MO Center= -8.5D-02, 7.6D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.325674 6 N s 250 9.001546 11 N s
14 5.491831 1 O s 175 -5.396273 8 H s
68 -4.845888 3 O s 44 4.777004 2 N pz
161 3.531718 7 N py 42 -3.441836 2 N px
196 -3.342068 9 C s 135 -3.078769 6 N pz
Vector 97 Occ=0.000000D+00 E= 2.759107D-01
MO Center= 3.9D-01, 4.4D-01, -8.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.279055 2 N py 159 -3.089148 7 N s
14 2.842923 1 O s 68 -2.121552 3 O s
135 -2.105846 6 N pz 42 -1.902896 2 N px
132 1.676733 6 N s 161 1.615328 7 N py
175 -1.512979 8 H s 134 1.461195 6 N py
Vector 98 Occ=0.000000D+00 E= 2.833559D-01
MO Center= 4.7D-01, 5.8D-01, -9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.729280 11 N s 175 7.802482 8 H s
161 -7.701891 7 N py 266 -6.712814 12 H s
159 -4.874342 7 N s 252 -3.677690 11 N py
198 3.354693 9 C py 105 -3.167014 5 C s
246 3.162282 11 N s 104 2.847602 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.962485D-01
MO Center= 4.9D-01, -2.1D-01, -6.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.269595 7 N s 132 6.846488 6 N s
135 -2.409152 6 N pz 196 2.184999 9 C s
192 2.134714 9 C s 14 -1.978058 1 O s
162 -1.876414 7 N pz 108 1.818131 5 C pz
101 1.801397 5 C s 43 -1.772083 2 N py
Vector 100 Occ=0.000000D+00 E= 3.181081D-01
MO Center= -1.5D-01, 4.7D-02, -1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.360069 2 N s 196 -10.248776 9 C s
108 -9.724039 5 C pz 105 8.797205 5 C s
106 5.165435 5 C px 101 -4.587942 5 C s
107 4.546829 5 C py 104 -4.227322 5 C pz
68 -4.159175 3 O s 132 -4.080848 6 N s
Vector 101 Occ=0.000000D+00 E= 3.320491D-01
MO Center= 2.0D-01, -1.3D-02, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.087990 2 N s 105 -5.937928 5 C s
132 4.330967 6 N s 266 -4.264993 12 H s
14 -4.239854 1 O s 68 -4.026143 3 O s
103 -3.747474 5 C py 196 3.413986 9 C s
101 3.074926 5 C s 194 2.988238 9 C py
Vector 102 Occ=0.000000D+00 E= 3.369435D-01
MO Center= 9.2D-02, 7.2D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.165924 2 N s 105 -3.071528 5 C s
159 2.351464 7 N s 104 -2.337417 5 C pz
102 2.211435 5 C px 68 -2.048796 3 O s
108 -1.653419 5 C pz 106 1.614173 5 C px
250 -1.580401 11 N s 42 -1.477485 2 N px
Vector 103 Occ=0.000000D+00 E= 3.432046D-01
MO Center= -1.1D-01, 4.4D-01, -2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.396592 7 N s 132 -7.736416 6 N s
250 -3.389807 11 N s 135 3.205649 6 N pz
104 -2.946069 5 C pz 102 2.650766 5 C px
42 -2.582824 2 N px 105 -2.461295 5 C s
106 2.176775 5 C px 14 2.110669 1 O s
Vector 104 Occ=0.000000D+00 E= 3.626163D-01
MO Center= 3.0D-02, 2.9D-01, -1.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.656646 2 N s 159 7.885090 7 N s
101 -6.830961 5 C s 108 -6.340080 5 C pz
250 -5.970270 11 N s 196 -5.563901 9 C s
194 -4.486805 9 C py 192 4.191041 9 C s
68 -3.579554 3 O s 253 3.211142 11 N pz
Vector 105 Occ=0.000000D+00 E= 3.830306D-01
MO Center= -4.3D-01, 8.3D-02, 6.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.648568 11 N s 105 -4.330544 5 C s
101 -3.609531 5 C s 108 2.729032 5 C pz
132 2.681289 6 N s 246 2.596930 11 N s
106 -2.433732 5 C px 104 2.417677 5 C pz
14 -2.329027 1 O s 42 2.252249 2 N px
Vector 106 Occ=0.000000D+00 E= 3.903338D-01
MO Center= -2.2D-01, 1.5D-03, 3.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.217817 2 N s 250 -8.305262 11 N s
105 6.864860 5 C s 108 -6.054869 5 C pz
196 -5.041597 9 C s 68 -4.820657 3 O s
101 4.568202 5 C s 14 -4.504295 1 O s
252 -3.862803 11 N py 195 3.574054 9 C pz
Vector 107 Occ=0.000000D+00 E= 4.003453D-01
MO Center= -1.9D-01, -8.6D-02, 3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.875861 7 N s 43 -8.545066 2 N py
196 -6.888479 9 C s 14 -6.100651 1 O s
105 5.999769 5 C s 132 -5.331910 6 N s
104 5.180350 5 C pz 101 4.617358 5 C s
135 4.552399 6 N pz 134 -4.297217 6 N py
Vector 108 Occ=0.000000D+00 E= 4.170350D-01
MO Center= -3.7D-02, 1.2D-01, -3.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.741276 2 N s 105 -4.804638 5 C s
14 -4.025892 1 O s 161 -4.003650 7 N py
252 -3.844388 11 N py 107 3.622360 5 C py
104 -3.535854 5 C pz 250 -3.525176 11 N s
132 -3.362243 6 N s 128 -3.262437 6 N s
Vector 109 Occ=0.000000D+00 E= 4.289739D-01
MO Center= 2.5D-01, 4.1D-01, 3.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.697692 6 N s 41 -8.677027 2 N s
250 7.382685 11 N s 159 -6.727460 7 N s
101 -6.627423 5 C s 252 6.522768 11 N py
105 -5.691940 5 C s 161 5.484207 7 N py
104 5.000869 5 C pz 108 4.914099 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.344544D-01
MO Center= -8.7D-02, 2.8D-01, -1.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.272966 7 N s 105 18.924372 5 C s
132 -18.168075 6 N s 196 -14.009538 9 C s
101 9.891266 5 C s 41 -9.007724 2 N s
108 -8.434510 5 C pz 135 8.016311 6 N pz
134 -5.228477 6 N py 14 4.739711 1 O s
Vector 111 Occ=0.000000D+00 E= 4.516410D-01
MO Center= -3.5D-01, 6.8D-01, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.860607 1 O s 106 2.270527 5 C px
42 -2.111573 2 N px 133 -1.805836 6 N px
250 -1.737473 11 N s 132 -1.723940 6 N s
105 1.515868 5 C s 252 -1.394114 11 N py
131 1.296364 6 N pz 107 1.260553 5 C py
Vector 112 Occ=0.000000D+00 E= 4.617309D-01
MO Center= 2.7D-01, 3.7D-01, -6.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.075486 9 C s 192 9.916245 9 C s
223 -9.112912 10 O s 105 -7.118551 5 C s
103 5.766160 5 C py 101 5.547694 5 C s
195 -4.936289 9 C pz 132 -4.479931 6 N s
219 -4.102450 10 O s 44 -3.973440 2 N pz
Vector 113 Occ=0.000000D+00 E= 4.805924D-01
MO Center= 2.8D-01, -2.5D-01, -5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.531237 6 N s 159 -13.865618 7 N s
41 -9.651125 2 N s 196 7.077978 9 C s
135 -6.519178 6 N pz 192 5.843852 9 C s
101 5.576228 5 C s 162 -4.651466 7 N pz
252 -4.534512 11 N py 223 -4.270232 10 O s
Vector 114 Occ=0.000000D+00 E= 4.875209D-01
MO Center= -2.3D-01, -2.9D-01, 6.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.198399 7 N s 132 6.131771 6 N s
41 -4.782515 2 N s 196 3.130149 9 C s
108 2.933881 5 C pz 68 2.227206 3 O s
135 -1.991457 6 N pz 250 1.928948 11 N s
37 1.895726 2 N s 105 -1.904644 5 C s
Vector 115 Occ=0.000000D+00 E= 5.119441D-01
MO Center= -2.5D-01, -8.5D-01, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.444969 2 N s 192 6.369439 9 C s
250 -5.972777 11 N s 14 -5.570683 1 O s
101 4.651134 5 C s 105 3.921664 5 C s
108 -3.457449 5 C pz 248 -2.818093 11 N py
132 -2.641888 6 N s 252 -2.356371 11 N py
Vector 116 Occ=0.000000D+00 E= 5.261697D-01
MO Center= 2.8D-02, 9.6D-01, -6.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.603879 6 N s 159 -15.167450 7 N s
223 -7.560072 10 O s 105 -5.951916 5 C s
162 -4.926727 7 N pz 195 -4.671311 9 C pz
250 4.508958 11 N s 192 4.390111 9 C s
196 4.117357 9 C s 194 3.987093 9 C py
Vector 117 Occ=0.000000D+00 E= 5.368667D-01
MO Center= -4.0D-02, -4.7D-01, 9.4D-05, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.491199 7 N s 132 -7.973028 6 N s
196 -5.166231 9 C s 105 5.092468 5 C s
192 -3.179774 9 C s 43 2.949235 2 N py
14 2.878184 1 O s 41 -2.822998 2 N s
161 -2.743607 7 N py 155 2.146459 7 N s
Vector 118 Occ=0.000000D+00 E= 5.425527D-01
MO Center= 1.5D-01, 2.2D-01, -4.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.694328 2 N s 250 -7.699117 11 N s
192 7.282946 9 C s 159 -6.348878 7 N s
157 4.366081 7 N py 132 4.305529 6 N s
196 4.140377 9 C s 108 -4.093235 5 C pz
161 3.962475 7 N py 195 3.979771 9 C pz
Vector 119 Occ=0.000000D+00 E= 5.550789D-01
MO Center= 3.5D-01, 3.3D-01, -5.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.317839 6 N s 247 -1.215159 11 N px
102 1.163519 5 C px 159 -1.131384 7 N s
105 -0.988391 5 C s 10 0.967978 1 O s
246 -0.853701 11 N s 249 -0.824414 11 N pz
106 -0.787858 5 C px 133 0.742651 6 N px
Vector 120 Occ=0.000000D+00 E= 5.804838D-01
MO Center= 1.5D-01, -1.6D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.046304 7 N s 132 -12.176413 6 N s
155 -4.267704 7 N s 37 -4.073641 2 N s
101 4.020223 5 C s 135 3.716358 6 N pz
162 3.687018 7 N pz 196 -3.583765 9 C s
250 3.469348 11 N s 223 3.014849 10 O s
Vector 121 Occ=0.000000D+00 E= 5.808921D-01
MO Center= 1.6D-01, -8.7D-01, 4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.760914 6 N s 159 -7.295870 7 N s
101 -3.772250 5 C s 155 3.496805 7 N s
246 2.866801 11 N s 192 -2.689710 9 C s
41 2.451442 2 N s 37 2.359123 2 N s
162 -2.223123 7 N pz 12 -2.156047 1 O py
Vector 122 Occ=0.000000D+00 E= 6.218713D-01
MO Center= 1.4D-01, -2.6D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.879244 6 N s 105 7.263493 5 C s
196 -6.375259 9 C s 246 5.124901 11 N s
250 4.392294 11 N s 192 -4.158618 9 C s
104 4.071293 5 C pz 101 3.585686 5 C s
41 -3.345061 2 N s 44 2.991845 2 N pz
Vector 123 Occ=0.000000D+00 E= 6.466624D-01
MO Center= -2.8D-01, 4.2D-01, 3.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.191773 6 N s 159 -9.511615 7 N s
68 -8.549336 3 O s 43 5.917080 2 N py
161 -5.643781 7 N py 103 -5.545261 5 C py
250 -5.171307 11 N s 135 -4.906525 6 N pz
14 4.457243 1 O s 252 -4.464736 11 N py
Vector 124 Occ=0.000000D+00 E= 6.584449D-01
MO Center= 4.3D-02, 2.8D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.047674 2 N s 132 -6.108053 6 N s
159 5.317871 7 N s 103 4.704435 5 C py
250 -4.407487 11 N s 248 -4.302384 11 N py
252 -3.989441 11 N py 266 -3.676452 12 H s
155 -3.503312 7 N s 196 -3.333922 9 C s
Vector 125 Occ=0.000000D+00 E= 6.786971D-01
MO Center= 2.8D-01, 7.1D-02, -5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.495303 6 N s 159 -8.545591 7 N s
41 -5.448836 2 N s 196 5.023713 9 C s
192 4.663403 9 C s 101 -3.379051 5 C s
128 2.950402 6 N s 108 2.828162 5 C pz
68 2.711761 3 O s 105 -2.724200 5 C s
Vector 126 Occ=0.000000D+00 E= 6.933673D-01
MO Center= -9.6D-02, 9.7D-02, 2.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.995298 6 N s 159 -7.054003 7 N s
196 5.983224 9 C s 105 -4.003087 5 C s
192 3.989937 9 C s 250 -3.422094 11 N s
155 -2.661251 7 N s 41 -2.562843 2 N s
101 -2.568939 5 C s 107 -2.534064 5 C py
Vector 127 Occ=0.000000D+00 E= 7.025177D-01
MO Center= 2.1D-01, -7.8D-02, -3.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.145214 11 N s 196 7.740563 9 C s
101 6.247563 5 C s 105 -5.088909 5 C s
161 4.275518 7 N py 41 -3.996112 2 N s
175 -3.639477 8 H s 108 3.423742 5 C pz
104 -2.922844 5 C pz 199 2.654969 9 C pz
Vector 128 Occ=0.000000D+00 E= 7.104764D-01
MO Center= -7.2D-01, -1.2D-01, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.645373 7 N s 132 12.226973 6 N s
14 4.311783 1 O s 135 -4.288469 6 N pz
68 -4.075260 3 O s 39 3.503138 2 N py
41 3.208171 2 N s 192 -3.146459 9 C s
103 -3.028468 5 C py 101 -2.832122 5 C s
Vector 129 Occ=0.000000D+00 E= 7.190061D-01
MO Center= -6.0D-01, -3.2D-01, 1.4D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.763744 1 O s 159 -6.442443 7 N s
192 -4.825121 9 C s 132 4.167577 6 N s
39 3.973018 2 N py 43 3.750784 2 N py
196 -3.371555 9 C s 195 -3.174800 9 C pz
246 2.974285 11 N s 155 2.927302 7 N s
Vector 130 Occ=0.000000D+00 E= 7.399452D-01
MO Center= 2.2D-01, -3.6D-01, -2.3D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.377435 7 N s 132 -7.884982 6 N s
161 -5.300568 7 N py 250 -4.477457 11 N s
101 3.915950 5 C s 155 -3.386397 7 N s
107 -3.326630 5 C py 162 3.326050 7 N pz
135 2.742029 6 N pz 175 2.576016 8 H s
Vector 131 Occ=0.000000D+00 E= 7.644158D-01
MO Center= -4.0D-01, 8.9D-02, 6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.410304 7 N s 132 -13.398548 6 N s
135 5.471125 6 N pz 162 4.189156 7 N pz
101 3.903955 5 C s 134 -3.731387 6 N py
37 3.070898 2 N s 64 -3.012481 3 O s
160 -2.535359 7 N px 133 -2.170693 6 N px
Vector 132 Occ=0.000000D+00 E= 7.713273D-01
MO Center= 1.7D-01, 3.0D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.144063 6 N s 68 4.809220 3 O s
159 -4.410019 7 N s 14 -3.142335 1 O s
101 -2.617417 5 C s 44 -2.185733 2 N pz
192 1.920954 9 C s 43 -1.884293 2 N py
12 -1.785977 1 O py 250 -1.781442 11 N s
Vector 133 Occ=0.000000D+00 E= 7.898321D-01
MO Center= -1.5D-01, -4.0D-01, 3.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.858534 2 N s 196 -3.422074 9 C s
134 3.024831 6 N py 103 2.971783 5 C py
192 -2.945979 9 C s 39 -2.831761 2 N py
246 2.785753 11 N s 161 -2.501333 7 N py
132 -2.486477 6 N s 105 2.342147 5 C s
Vector 134 Occ=0.000000D+00 E= 8.013537D-01
MO Center= 8.3D-01, 3.5D-01, -1.5D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.415264 7 N s 132 -9.117618 6 N s
135 4.236143 6 N pz 162 2.507215 7 N pz
14 2.229908 1 O s 160 -1.905103 7 N px
39 1.773791 2 N py 134 -1.768495 6 N py
192 -1.740351 9 C s 70 -1.659283 3 O py
Vector 135 Occ=0.000000D+00 E= 8.228142D-01
MO Center= 1.0D+00, 2.7D-01, -1.5D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.149333 7 N s 132 11.608270 6 N s
192 8.741495 9 C s 41 6.262952 2 N s
135 -4.924530 6 N pz 223 -4.378080 10 O s
219 -3.759828 10 O s 162 -3.573016 7 N pz
105 3.473977 5 C s 68 -3.056163 3 O s
Vector 136 Occ=0.000000D+00 E= 8.262737D-01
MO Center= 7.7D-01, 5.9D-01, -1.6D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.213878 6 N s 159 -14.873692 7 N s
105 -7.825612 5 C s 196 7.030115 9 C s
192 -6.507325 9 C s 101 4.430616 5 C s
135 -4.313905 6 N pz 223 4.293534 10 O s
37 -4.243135 2 N s 199 4.160663 9 C pz
Vector 137 Occ=0.000000D+00 E= 8.499599D-01
MO Center= 5.4D-02, -2.6D-01, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.776832 3 O s 101 -2.938283 5 C s
14 -2.919747 1 O s 132 -2.918549 6 N s
38 2.542992 2 N px 102 -2.226983 5 C px
12 -2.207888 1 O py 39 -2.186531 2 N py
155 -2.111031 7 N s 196 -1.911934 9 C s
Vector 138 Occ=0.000000D+00 E= 8.591662D-01
MO Center= -6.0D-02, 2.1D-02, 5.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.700939 7 N s 132 -13.566345 6 N s
101 -7.177985 5 C s 135 5.054261 6 N pz
44 -3.553134 2 N pz 68 3.450979 3 O s
246 3.373403 11 N s 162 3.238087 7 N pz
37 3.006216 2 N s 70 -2.918258 3 O py
Vector 139 Occ=0.000000D+00 E= 8.655316D-01
MO Center= 4.7D-01, 3.9D-01, -9.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.056200 7 N s 132 -10.600776 6 N s
135 4.867080 6 N pz 68 4.367760 3 O s
162 3.688798 7 N pz 41 -3.635727 2 N s
250 -3.131123 11 N s 134 -3.013547 6 N py
14 2.944055 1 O s 44 -2.637235 2 N pz
Vector 140 Occ=0.000000D+00 E= 8.854805D-01
MO Center= 1.1D-01, -1.5D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.373034 2 N s 101 -6.687184 5 C s
105 -6.585985 5 C s 246 6.232172 11 N s
68 -4.927787 3 O s 155 4.673530 7 N s
196 4.331831 9 C s 192 -3.819741 9 C s
195 -3.786003 9 C pz 250 3.675867 11 N s
Vector 141 Occ=0.000000D+00 E= 9.170262D-01
MO Center= -5.8D-02, 6.7D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.890523 6 N s 159 -9.783051 7 N s
128 -7.380407 6 N s 41 -6.721111 2 N s
196 6.518948 9 C s 155 6.216041 7 N s
103 6.153592 5 C py 105 -5.254408 5 C s
192 -5.075101 9 C s 68 5.017556 3 O s
Vector 142 Occ=0.000000D+00 E= 9.367246D-01
MO Center= -1.0D-01, -8.0D-01, 4.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.390019 5 C s 104 -5.167379 5 C pz
250 -4.055243 11 N s 249 -3.974511 11 N pz
246 -3.743123 11 N s 43 3.260097 2 N py
14 3.115532 1 O s 159 -3.122561 7 N s
102 2.944565 5 C px 247 2.828952 11 N px
Vector 143 Occ=0.000000D+00 E= 9.784700D-01
MO Center= -2.4D-01, -3.0D-01, 3.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.184099 2 N s 104 -5.115581 5 C pz
41 4.005823 2 N s 246 -3.512655 11 N s
102 3.123210 5 C px 192 2.875054 9 C s
250 -2.848999 11 N s 132 -2.802632 6 N s
135 2.629892 6 N pz 196 2.540640 9 C s
Vector 144 Occ=0.000000D+00 E= 9.961310D-01
MO Center= 2.9D-01, -3.5D-01, -4.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.543529 9 C s 101 9.133407 5 C s
249 -6.171132 11 N pz 41 -4.914289 2 N s
194 4.374318 9 C py 159 3.643214 7 N s
37 -3.579854 2 N s 132 -3.522518 6 N s
246 3.447407 11 N s 248 3.236474 11 N py
Vector 145 Occ=0.000000D+00 E= 1.021164D+00
MO Center= -8.4D-03, 2.1D-01, 1.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.131669 6 N s 194 -4.245332 9 C py
158 -4.117130 7 N pz 161 -3.480668 7 N py
84 3.077947 4 H s 134 3.021485 6 N py
155 -2.834566 7 N s 135 -2.585611 6 N pz
156 2.439906 7 N px 131 -2.397022 6 N pz
Vector 146 Occ=0.000000D+00 E= 1.033389D+00
MO Center= -3.6D-02, -1.6D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.497825 2 N s 104 -3.278677 5 C pz
252 -3.208209 11 N py 161 -2.895040 7 N py
132 -2.784087 6 N s 175 2.696413 8 H s
37 2.614932 2 N s 246 -2.445770 11 N s
266 -2.309079 12 H s 159 2.175649 7 N s
Vector 147 Occ=0.000000D+00 E= 1.045756D+00
MO Center= -5.3D-02, -7.5D-02, 8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.742948 6 N s 159 3.238308 7 N s
104 3.119741 5 C pz 249 3.016268 11 N pz
158 -2.683401 7 N pz 194 -2.603762 9 C py
84 -2.405643 4 H s 155 -2.325062 7 N s
37 -2.153660 2 N s 131 -1.814800 6 N pz
Vector 148 Occ=0.000000D+00 E= 1.053086D+00
MO Center= 1.1D-01, 5.8D-01, -3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.144425 7 N s 132 -8.069752 6 N s
128 7.517929 6 N s 192 -6.474687 9 C s
158 -6.142028 7 N pz 246 -4.056198 11 N s
156 3.797266 7 N px 194 -3.530686 9 C py
250 -3.391764 11 N s 266 3.199489 12 H s
Vector 149 Occ=0.000000D+00 E= 1.075997D+00
MO Center= -1.9D-02, -2.2D-01, 3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.658729 5 C s 159 7.234953 7 N s
132 -6.380604 6 N s 37 -6.063174 2 N s
192 -4.549010 9 C s 41 -4.167516 2 N s
68 4.051902 3 O s 84 -3.991268 4 H s
266 -3.898852 12 H s 246 3.829982 11 N s
Vector 150 Occ=0.000000D+00 E= 1.087555D+00
MO Center= 1.8D-02, 1.6D-01, -6.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.761885 7 N s 101 8.032003 5 C s
132 -7.012291 6 N s 105 6.815587 5 C s
196 -5.515934 9 C s 250 -5.438966 11 N s
246 -5.151512 11 N s 37 -4.546678 2 N s
108 -4.478907 5 C pz 84 -4.343001 4 H s
Vector 151 Occ=0.000000D+00 E= 1.151981D+00
MO Center= -3.6D-02, -2.7D-01, 9.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.733981 6 N s 159 -8.079074 7 N s
14 4.319208 1 O s 155 3.808609 7 N s
135 -3.636989 6 N pz 192 3.192790 9 C s
162 -3.118952 7 N pz 41 -3.009739 2 N s
248 -2.839343 11 N py 175 -2.804785 8 H s
Vector 152 Occ=0.000000D+00 E= 1.164855D+00
MO Center= -1.6D-03, 4.5D-01, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.808680 3 O s 101 -2.169647 5 C s
194 -2.012448 9 C py 14 -1.943847 1 O s
103 1.892739 5 C py 248 -1.874092 11 N py
43 -1.734523 2 N py 250 -1.725755 11 N s
41 1.655055 2 N s 175 1.500477 8 H s
Vector 153 Occ=0.000000D+00 E= 1.183040D+00
MO Center= 2.3D-01, 6.0D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.864833 3 O s 14 -3.615681 1 O s
175 3.371208 8 H s 103 3.301153 5 C py
194 -3.240144 9 C py 249 3.242553 11 N pz
101 -3.160300 5 C s 157 -2.800496 7 N py
161 -2.635747 7 N py 219 2.606862 10 O s
Vector 154 Occ=0.000000D+00 E= 1.238288D+00
MO Center= 1.1D-01, -7.0D-01, 3.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.571669 2 N s 159 8.573671 7 N s
14 -8.372910 1 O s 132 -7.419971 6 N s
68 -6.795036 3 O s 108 -4.874347 5 C pz
196 -4.301775 9 C s 252 -4.013253 11 N py
266 -3.971661 12 H s 10 3.656569 1 O s
Vector 155 Occ=0.000000D+00 E= 1.245024D+00
MO Center= 5.3D-02, 2.4D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.787189 2 N s 68 -6.255623 3 O s
14 -3.875386 1 O s 108 -3.272877 5 C pz
196 -3.249498 9 C s 132 -2.855805 6 N s
159 2.763932 7 N s 44 2.545965 2 N pz
248 -1.956821 11 N py 10 1.896852 1 O s
Vector 156 Occ=0.000000D+00 E= 1.271738D+00
MO Center= 3.5D-02, 3.5D-03, -8.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.558097 9 C s 157 3.594528 7 N py
101 3.262629 5 C s 14 -3.243084 1 O s
39 -2.809931 2 N py 43 -2.674562 2 N py
161 2.616398 7 N py 155 -2.593095 7 N s
175 -2.532651 8 H s 37 -2.221206 2 N s
Vector 157 Occ=0.000000D+00 E= 1.302000D+00
MO Center= -2.9D-01, 1.2D-01, 5.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.457308 3 O s 14 -8.975903 1 O s
43 -6.573229 2 N py 42 4.501872 2 N px
44 -4.282042 2 N pz 64 -3.847805 3 O s
192 3.803596 9 C s 155 -3.782163 7 N s
157 3.479898 7 N py 195 3.062309 9 C pz
Vector 158 Occ=0.000000D+00 E= 1.309323D+00
MO Center= 8.6D-02, -6.3D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.212174 9 C s 132 4.851798 6 N s
219 -4.407927 10 O s 246 -4.089421 11 N s
159 -4.053039 7 N s 41 -3.522124 2 N s
64 -3.110356 3 O s 248 -2.995932 11 N py
37 2.951522 2 N s 250 -2.706106 11 N s
Vector 159 Occ=0.000000D+00 E= 1.320940D+00
MO Center= 2.0D-02, -1.9D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.117905 5 C s 196 -5.677417 9 C s
14 5.343085 1 O s 104 4.968807 5 C pz
41 -4.327361 2 N s 159 4.137827 7 N s
68 -3.080250 3 O s 246 2.854473 11 N s
10 -2.678032 1 O s 132 -2.656041 6 N s
Vector 160 Occ=0.000000D+00 E= 1.342592D+00
MO Center= -2.0D-01, 5.4D-02, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.280467 6 N s 159 -7.819695 7 N s
103 -6.900172 5 C py 37 -6.196056 2 N s
40 5.579660 2 N pz 104 4.890683 5 C pz
101 4.534978 5 C s 135 -4.284644 6 N pz
192 -4.259911 9 C s 41 -4.036659 2 N s
Vector 161 Occ=0.000000D+00 E= 1.345065D+00
MO Center= -2.9D-01, 4.1D-02, 5.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.645515 5 C s 41 -3.235940 2 N s
37 -2.840087 2 N s 68 2.508371 3 O s
104 1.928220 5 C pz 40 1.918222 2 N pz
105 1.589803 5 C s 64 -1.282214 3 O s
43 -1.077544 2 N py 103 -1.071017 5 C py
Vector 162 Occ=0.000000D+00 E= 1.358827D+00
MO Center= -1.8D-01, -2.6D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.824696 2 N s 41 5.685829 2 N s
159 -5.265490 7 N s 132 5.182446 6 N s
104 -4.422060 5 C pz 246 -4.045359 11 N s
101 -3.977399 5 C s 192 3.932317 9 C s
14 -3.626634 1 O s 105 -3.496445 5 C s
Vector 163 Occ=0.000000D+00 E= 1.373189D+00
MO Center= -3.4D-01, -4.6D-01, 8.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.483733 3 O s 132 5.318705 6 N s
105 -5.215521 5 C s 159 -5.201201 7 N s
43 -4.964102 2 N py 14 -4.928190 1 O s
44 -4.680541 2 N pz 196 4.535960 9 C s
101 -4.332185 5 C s 195 -4.341219 9 C pz
Vector 164 Occ=0.000000D+00 E= 1.398033D+00
MO Center= 2.7D-01, 3.2D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.188826 9 C s 219 -7.447391 10 O s
128 -7.377489 6 N s 195 -4.879386 9 C pz
41 4.461701 2 N s 158 3.977801 7 N pz
223 -3.810354 10 O s 157 -3.424348 7 N py
105 -3.112835 5 C s 132 3.004310 6 N s
Vector 165 Occ=0.000000D+00 E= 1.407807D+00
MO Center= 2.8D-01, 6.6D-02, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.409144 5 C s 37 -5.846604 2 N s
159 5.251920 7 N s 246 -5.231161 11 N s
132 -4.888664 6 N s 105 4.722222 5 C s
250 -4.624923 11 N s 128 -4.366257 6 N s
249 -3.729003 11 N pz 248 -3.615598 11 N py
Vector 166 Occ=0.000000D+00 E= 1.456020D+00
MO Center= -2.5D-01, -1.6D-01, 4.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.407079 2 N s 101 -9.987940 5 C s
104 -6.865164 5 C pz 39 4.712587 2 N py
132 4.210948 6 N s 14 4.111110 1 O s
102 3.956549 5 C px 128 3.852072 6 N s
159 -3.461741 7 N s 40 -3.132288 2 N pz
Vector 167 Occ=0.000000D+00 E= 1.511817D+00
MO Center= 4.9D-01, 3.9D-01, -9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.844461 2 N s 128 -2.817867 6 N s
195 2.680782 9 C pz 248 -2.365120 11 N py
103 2.271637 5 C py 196 -2.268951 9 C s
105 2.215634 5 C s 68 -2.103741 3 O s
132 -2.022185 6 N s 219 1.935235 10 O s
Vector 168 Occ=0.000000D+00 E= 1.529830D+00
MO Center= 1.1D-01, 2.2D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.127560 6 N s 155 -6.973058 7 N s
37 -6.746334 2 N s 41 -6.400708 2 N s
246 -5.197431 11 N s 159 4.858805 7 N s
101 4.712605 5 C s 265 4.594826 12 H s
131 -4.073954 6 N pz 104 3.938347 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.601632D+00
MO Center= -1.1D-01, 6.3D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.619085 5 C s 128 -8.084670 6 N s
246 -7.863283 11 N s 192 6.416870 9 C s
41 -4.147334 2 N s 103 3.263927 5 C py
37 -3.096044 2 N s 130 3.093261 6 N py
219 -2.610856 10 O s 132 -2.585442 6 N s
Vector 170 Occ=0.000000D+00 E= 1.623943D+00
MO Center= 2.4D-01, 2.6D-01, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.939496 6 N s 159 -12.375144 7 N s
246 -9.742527 11 N s 192 8.603676 9 C s
103 -5.809206 5 C py 101 4.775587 5 C s
195 3.891621 9 C pz 130 -3.649798 6 N py
37 -3.598476 2 N s 135 -3.605523 6 N pz
Vector 171 Occ=0.000000D+00 E= 1.639438D+00
MO Center= -3.0D-01, -4.1D-01, 8.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.832353 7 N s 128 7.522740 6 N s
246 -5.184238 11 N s 192 4.745907 9 C s
195 4.381232 9 C pz 37 -3.670042 2 N s
105 3.652760 5 C s 103 -3.568617 5 C py
159 3.499523 7 N s 196 -2.870724 9 C s
Vector 172 Occ=0.000000D+00 E= 1.648421D+00
MO Center= 6.2D-03, 6.5D-01, -2.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.183405 7 N s 159 -13.983427 7 N s
128 -12.207985 6 N s 132 10.969980 6 N s
131 5.567807 6 N pz 195 -4.824621 9 C pz
135 -4.405289 6 N pz 158 4.393149 7 N pz
162 -4.058526 7 N pz 250 3.326414 11 N s
Vector 173 Occ=0.000000D+00 E= 1.664358D+00
MO Center= 1.7D-01, -5.6D-01, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.359530 11 N s 192 -6.218874 9 C s
250 4.552418 11 N s 195 -3.367942 9 C pz
105 -3.138218 5 C s 104 3.084748 5 C pz
157 -2.774747 7 N py 108 2.738038 5 C pz
128 -2.562823 6 N s 196 2.467913 9 C s
Vector 174 Occ=0.000000D+00 E= 1.738801D+00
MO Center= 1.3D-01, 6.5D-01, -5.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.583507 11 N s 192 -4.970117 9 C s
196 -4.282882 9 C s 174 3.977369 8 H s
161 -3.746077 7 N py 155 -3.669964 7 N s
101 -3.574141 5 C s 195 -3.537152 9 C pz
41 3.511307 2 N s 157 -3.278334 7 N py
Vector 175 Occ=0.000000D+00 E= 1.767776D+00
MO Center= -2.5D-01, -8.6D-01, 1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.152129 2 N s 10 3.715865 1 O s
132 -3.323072 6 N s 275 -3.238742 13 H s
11 -2.436401 1 O px 159 2.140945 7 N s
108 -2.071444 5 C pz 107 2.033383 5 C py
83 1.894923 4 H s 174 -1.785214 8 H s
Vector 176 Occ=0.000000D+00 E= 1.781354D+00
MO Center= 9.6D-01, 6.4D-01, -1.8D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.477839 9 C d 0 132 1.393195 6 N s
220 1.243395 10 O px 275 1.244907 13 H s
10 -1.174355 1 O s 41 -1.170072 2 N s
234 0.937468 10 O d 0 159 -0.869134 7 N s
192 0.873160 9 C s 222 0.703817 10 O pz
Vector 177 Occ=0.000000D+00 E= 1.849465D+00
MO Center= 1.2D-01, 1.7D-01, -3.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.597422 2 N s 103 4.757490 5 C py
155 3.842873 7 N s 174 -3.764925 8 H s
104 -3.558047 5 C pz 37 3.491850 2 N s
128 -2.949639 6 N s 40 -2.774043 2 N pz
132 -2.256105 6 N s 108 -2.166709 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.875479D+00
MO Center= 1.5D-02, -2.0D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.166921 5 C s 250 -4.549234 11 N s
128 -4.328750 6 N s 105 4.126259 5 C s
265 -3.759287 12 H s 83 -2.672386 4 H s
195 2.650345 9 C pz 41 -2.524366 2 N s
158 2.512193 7 N pz 248 -2.389612 11 N py
Vector 179 Occ=0.000000D+00 E= 1.909521D+00
MO Center= -1.6D-01, -9.0D-01, 6.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 5.043509 13 H s 10 -4.187024 1 O s
246 -3.769988 11 N s 265 3.009906 12 H s
37 2.869058 2 N s 174 -2.357536 8 H s
11 2.298493 1 O px 250 1.938067 11 N s
249 1.792634 11 N pz 155 1.775548 7 N s
Vector 180 Occ=0.000000D+00 E= 1.949942D+00
MO Center= -5.7D-01, -7.1D-01, 1.5D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.720255 3 O s 83 -5.840206 4 H s
39 -4.411454 2 N py 104 4.104565 5 C pz
41 -3.911807 2 N s 132 -3.527235 6 N s
250 3.465908 11 N s 66 -3.184308 3 O py
159 2.925592 7 N s 12 -2.858889 1 O py
Vector 181 Occ=0.000000D+00 E= 2.015833D+00
MO Center= -3.8D-01, -1.1D+00, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.049020 1 O s 37 -5.745964 2 N s
132 -5.120394 6 N s 159 5.039726 7 N s
39 4.430342 2 N py 83 -3.971120 4 H s
64 3.618829 3 O s 41 2.975925 2 N s
196 -2.655459 9 C s 12 2.465017 1 O py
Vector 182 Occ=0.000000D+00 E= 2.051335D+00
MO Center= -7.3D-01, -4.9D-01, 1.6D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.998652 3 O s 132 -5.144854 6 N s
159 4.678719 7 N s 37 -4.649725 2 N s
41 3.435960 2 N s 128 -3.427655 6 N s
40 -3.306081 2 N pz 103 3.155954 5 C py
39 -2.941622 2 N py 67 -2.747919 3 O pz
Vector 183 Occ=0.000000D+00 E= 2.133076D+00
MO Center= -1.2D-01, -6.4D-01, 5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.256622 2 N s 64 -3.879936 3 O s
132 -3.586799 6 N s 159 3.518231 7 N s
101 -3.188811 5 C s 41 -3.076165 2 N s
10 -2.476229 1 O s 83 2.324935 4 H s
66 2.059838 3 O py 12 -1.889319 1 O py
Vector 184 Occ=0.000000D+00 E= 2.189081D+00
MO Center= 5.6D-01, 2.2D-01, -9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.705927 2 N s 37 3.461918 2 N s
159 2.756943 7 N s 64 -2.418666 3 O s
206 1.973799 9 C d -1 221 1.636061 10 O py
14 1.551576 1 O s 66 1.441020 3 O py
68 1.196306 3 O s 107 -1.179208 5 C py
Vector 185 Occ=0.000000D+00 E= 2.228165D+00
MO Center= -4.0D-01, -3.5D-01, 9.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.089734 9 C s 41 -3.837399 2 N s
37 3.657013 2 N s 155 3.266298 7 N s
68 3.200612 3 O s 219 -3.164839 10 O s
105 -2.774599 5 C s 195 -2.546845 9 C pz
223 -2.372349 10 O s 64 -2.329596 3 O s
Vector 186 Occ=0.000000D+00 E= 2.283525D+00
MO Center= 1.3D+00, 6.8D-01, -2.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.717655 10 O s 192 9.544847 9 C s
195 -4.871421 9 C pz 222 -4.675077 10 O pz
223 -4.601260 10 O s 159 -4.295078 7 N s
132 3.406467 6 N s 104 -3.265663 5 C pz
128 -3.168318 6 N s 193 2.693570 9 C px
Vector 187 Occ=0.000000D+00 E= 2.359468D+00
MO Center= -2.0D-01, -7.8D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.814733 1 O s 41 -1.708733 2 N s
43 1.682473 2 N py 101 1.679394 5 C s
37 -1.338351 2 N s 98 1.155823 5 C px
39 -1.110904 2 N py 192 -1.115274 9 C s
250 1.026466 11 N s 128 -0.997535 6 N s
Vector 188 Occ=0.000000D+00 E= 2.404218D+00
MO Center= 3.5D-01, -1.9D-01, -6.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.280485 1 O s 43 2.241686 2 N py
68 -1.588701 3 O s 192 -1.493743 9 C s
276 1.375158 13 H s 189 -1.304186 9 C px
42 -1.243012 2 N px 250 1.122507 11 N s
196 -0.909394 9 C s 185 0.879566 9 C px
Vector 189 Occ=0.000000D+00 E= 2.425476D+00
MO Center= -9.2D-01, -5.5D-01, 2.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.569704 2 N s 68 -5.151410 3 O s
108 -3.973268 5 C pz 196 -2.579815 9 C s
44 2.464063 2 N pz 250 -2.217631 11 N s
128 2.171794 6 N s 104 -1.980390 5 C pz
106 1.954607 5 C px 39 1.687901 2 N py
Vector 190 Occ=0.000000D+00 E= 2.465744D+00
MO Center= -7.6D-02, -6.9D-01, 3.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.834368 2 N s 14 -2.627231 1 O s
250 -1.611424 11 N s 68 -1.467592 3 O s
44 1.361011 2 N pz 159 1.356680 7 N s
275 1.360317 13 H s 108 -1.313272 5 C pz
192 1.236353 9 C s 98 1.134466 5 C px
Vector 191 Occ=0.000000D+00 E= 2.599304D+00
MO Center= 4.1D-01, 6.3D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.388940 12 H s 248 4.058605 11 N py
101 -3.844491 5 C s 174 -3.754011 8 H s
105 -3.649282 5 C s 157 3.558988 7 N py
159 -3.288857 7 N s 132 3.178961 6 N s
250 2.636049 11 N s 196 1.969457 9 C s
Vector 192 Occ=0.000000D+00 E= 2.774690D+00
MO Center= 2.6D-01, 9.1D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.057595 7 N s 132 -8.023394 6 N s
250 6.471061 11 N s 192 -5.835585 9 C s
246 4.796143 11 N s 174 4.492441 8 H s
157 -4.299058 7 N py 41 -3.533011 2 N s
248 3.300885 11 N py 101 -3.065621 5 C s
Vector 193 Occ=0.000000D+00 E= 2.835882D+00
MO Center= 4.0D-01, 3.2D-01, -8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.895313 3 O s 105 -0.735686 5 C s
132 0.725631 6 N s 43 -0.714974 2 N py
196 0.680837 9 C s 200 -0.657578 9 C d -2
42 0.620275 2 N px 14 -0.562659 1 O s
159 -0.553377 7 N s 275 -0.548175 13 H s
Vector 194 Occ=0.000000D+00 E= 2.851021D+00
MO Center= 2.4D-01, 1.6D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.260096 7 N s 37 1.127928 2 N s
101 -0.964204 5 C s 246 0.710735 11 N s
155 -0.706325 7 N s 128 0.653041 6 N s
132 -0.636773 6 N s 10 -0.602755 1 O s
192 -0.600758 9 C s 111 0.527508 5 C d 0
Vector 195 Occ=0.000000D+00 E= 2.881987D+00
MO Center= 5.1D-01, 5.0D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.574807 11 N s 246 -3.341853 11 N s
192 3.151123 9 C s 159 -2.816693 7 N s
155 2.407526 7 N s 132 2.321894 6 N s
219 -2.281844 10 O s 128 -2.229852 6 N s
105 -1.984246 5 C s 196 1.834166 9 C s
Vector 196 Occ=0.000000D+00 E= 2.907838D+00
MO Center= 3.3D-01, 1.4D-01, -6.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.314668 7 N s 132 -1.950007 6 N s
246 1.340243 11 N s 192 -1.149600 9 C s
68 -0.779030 3 O s 196 -0.739017 9 C s
43 0.704913 2 N py 275 0.706556 13 H s
135 0.647441 6 N pz 14 0.601256 1 O s
Vector 197 Occ=0.000000D+00 E= 2.938825D+00
MO Center= 2.8D-01, 5.5D-03, -4.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.116234 5 C s 128 -2.763023 6 N s
37 -2.286616 2 N s 155 2.206461 7 N s
41 2.103166 2 N s 246 -2.083854 11 N s
250 1.888790 11 N s 105 -1.807630 5 C s
223 -1.579943 10 O s 190 -1.360405 9 C py
Vector 198 Occ=0.000000D+00 E= 3.010069D+00
MO Center= 5.1D-01, 4.2D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.661570 7 N s 128 -1.385572 6 N s
103 0.839773 5 C py 40 -0.762513 2 N pz
130 0.728913 6 N py 190 -0.730680 9 C py
132 -0.720676 6 N s 207 0.691644 9 C d 0
202 -0.684025 9 C d 0 99 0.626832 5 C py
Vector 199 Occ=0.000000D+00 E= 3.015296D+00
MO Center= 3.1D-01, 6.0D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.609338 7 N s 128 -4.153274 6 N s
103 3.090152 5 C py 37 2.363634 2 N s
132 -1.965061 6 N s 130 1.905167 6 N py
190 -1.833521 9 C py 249 1.827591 11 N pz
99 1.653343 5 C py 40 -1.450947 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.081561D+00
MO Center= 5.2D-01, 4.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.233681 11 N s 159 -1.887719 7 N s
194 1.842627 9 C py 157 1.720327 7 N py
206 1.678528 9 C d -1 41 -1.484065 2 N s
161 1.458011 7 N py 198 1.272596 9 C py
174 -1.085506 8 H s 265 1.048931 12 H s
Vector 201 Occ=0.000000D+00 E= 3.119171D+00
MO Center= 2.3D-01, -1.5D-02, -3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.541758 6 N s 159 -3.941729 7 N s
128 3.087378 6 N s 101 -2.681430 5 C s
68 -2.275703 3 O s 37 -2.249257 2 N s
135 -2.117053 6 N pz 265 2.090421 12 H s
41 1.991863 2 N s 103 -1.952267 5 C py
Vector 202 Occ=0.000000D+00 E= 3.133853D+00
MO Center= 3.2D-01, 1.7D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.314375 5 C s 192 -4.322043 9 C s
249 -3.329417 11 N pz 41 -2.977753 2 N s
159 -2.842726 7 N s 132 2.517616 6 N s
196 2.136983 9 C s 104 -2.022919 5 C pz
246 -2.010275 11 N s 195 -1.658138 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.187108D+00
MO Center= -1.9D-02, 1.6D+00, -7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.073255 5 C s 152 0.922372 7 N px
148 -0.745029 7 N px 14 -0.711681 1 O s
246 -0.600649 11 N s 154 0.551814 7 N pz
125 0.531267 6 N px 129 -0.518841 6 N px
250 -0.518712 11 N s 43 -0.495135 2 N py
Vector 204 Occ=0.000000D+00 E= 3.217711D+00
MO Center= -4.0D-02, 1.1D-01, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.564050 7 N s 246 -4.333039 11 N s
132 -3.845787 6 N s 101 2.912800 5 C s
37 2.751197 2 N s 248 -2.656878 11 N py
250 -2.610615 11 N s 104 -2.459427 5 C pz
105 2.162293 5 C s 41 -2.022418 2 N s
Vector 205 Occ=0.000000D+00 E= 3.256136D+00
MO Center= 5.6D-02, 7.3D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.741148 6 N s 248 4.052065 11 N py
250 3.737612 11 N s 101 -3.448345 5 C s
159 -3.325484 7 N s 41 -3.048846 2 N s
37 3.003928 2 N s 105 -2.952104 5 C s
195 -2.902907 9 C pz 155 2.863299 7 N s
Vector 206 Occ=0.000000D+00 E= 3.299331D+00
MO Center= 3.6D-01, -8.0D-02, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.759214 11 N s 37 -3.224155 2 N s
219 -3.100087 10 O s 191 -2.113934 9 C pz
101 1.932970 5 C s 195 -1.816956 9 C pz
39 -1.785276 2 N py 104 1.535401 5 C pz
100 1.518320 5 C pz 41 1.368536 2 N s
Vector 207 Occ=0.000000D+00 E= 3.344406D+00
MO Center= -3.2D-02, -7.3D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.066568 11 N s 37 -1.592428 2 N s
104 1.315781 5 C pz 248 1.050140 11 N py
219 -1.020560 10 O s 250 0.824563 11 N s
196 -0.817859 9 C s 195 -0.810289 9 C pz
103 -0.783797 5 C py 191 -0.726526 9 C pz
Vector 208 Occ=0.000000D+00 E= 3.352823D+00
MO Center= -4.9D-01, -6.3D-01, 1.2D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.894568 11 N s 219 -1.556305 10 O s
195 -1.416951 9 C pz 37 -1.243824 2 N s
250 1.246246 11 N s 248 1.083234 11 N py
155 0.999092 7 N s 191 -0.920799 9 C pz
104 0.820523 5 C pz 223 -0.787732 10 O s
Vector 209 Occ=0.000000D+00 E= 3.387004D+00
MO Center= -4.2D-01, -7.4D-01, 8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.584589 5 C s 132 -1.422402 6 N s
41 -1.322801 2 N s 34 1.052770 2 N px
246 -0.992492 11 N s 105 0.944491 5 C s
159 0.909940 7 N s 38 -0.818719 2 N px
30 -0.814428 2 N px 248 -0.782922 11 N py
Vector 210 Occ=0.000000D+00 E= 3.423793D+00
MO Center= -6.4D-01, -1.2D+00, 1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.421761 2 N s 159 -2.299736 7 N s
132 2.146664 6 N s 246 1.871918 11 N s
103 1.188901 5 C py 161 1.193078 7 N py
64 1.155604 3 O s 42 1.134922 2 N px
43 -1.048581 2 N py 175 -1.010345 8 H s
Vector 211 Occ=0.000000D+00 E= 3.435323D+00
MO Center= -2.5D-01, 1.2D+00, -1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.929894 6 N px 121 -0.702983 6 N px
177 -0.595670 8 H px 127 0.577805 6 N pz
106 -0.562734 5 C px 133 0.528350 6 N px
132 0.524541 6 N s 42 0.520361 2 N px
105 -0.519242 5 C s 34 0.455273 2 N px
Vector 212 Occ=0.000000D+00 E= 3.500531D+00
MO Center= 3.0D-01, 6.3D-01, -8.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.760904 6 N s 192 2.058675 9 C s
175 -1.873193 8 H s 161 1.706201 7 N py
41 -1.513275 2 N s 266 1.400116 12 H s
157 1.386077 7 N py 159 -1.345374 7 N s
219 -1.289096 10 O s 252 1.178859 11 N py
Vector 213 Occ=0.000000D+00 E= 3.546977D+00
MO Center= -6.0D-01, -1.8D+00, 1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.364198 2 N py 278 0.884143 13 H px
14 0.793706 1 O s 134 0.759460 6 N py
101 -0.689932 5 C s 159 -0.662873 7 N s
279 -0.577401 13 H py 135 -0.563317 6 N pz
250 0.565416 11 N s 37 0.541489 2 N s
Vector 214 Occ=0.000000D+00 E= 3.570522D+00
MO Center= -5.8D-02, 4.7D-02, -4.3D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.629447 7 N s 132 -2.120872 6 N s
104 1.693031 5 C pz 249 1.575813 11 N pz
37 -1.400384 2 N s 115 -1.314793 5 C d -1
219 1.303643 10 O s 155 -1.278806 7 N s
247 -1.259871 11 N px 196 -1.194016 9 C s
Vector 215 Occ=0.000000D+00 E= 3.575116D+00
MO Center= 3.3D-02, 7.6D-01, -4.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.383598 7 N s 132 1.306657 6 N s
249 -1.182858 11 N pz 104 -0.946245 5 C pz
192 0.947344 9 C s 43 -0.900468 2 N py
250 -0.853903 11 N s 68 0.788987 3 O s
152 -0.765936 7 N px 115 0.760791 5 C d -1
Vector 216 Occ=0.000000D+00 E= 3.631702D+00
MO Center= 6.3D-01, -4.3D-01, -8.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.462826 11 N s 248 1.087190 11 N py
247 0.884256 11 N px 243 -0.824167 11 N px
249 0.768795 11 N pz 192 -0.726531 9 C s
159 -0.714438 7 N s 268 0.684076 12 H px
132 0.676914 6 N s 41 -0.647491 2 N s
Vector 217 Occ=0.000000D+00 E= 3.644589D+00
MO Center= -4.3D-01, -9.2D-03, 8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.575446 2 N s 132 3.467250 6 N s
246 -2.670016 11 N s 105 -2.547210 5 C s
159 -2.421073 7 N s 192 2.358732 9 C s
41 2.134045 2 N s 101 -1.994735 5 C s
104 -1.984990 5 C pz 196 1.963356 9 C s
Vector 218 Occ=0.000000D+00 E= 3.684042D+00
MO Center= 7.4D-03, -5.0D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.403832 5 C s 155 -2.599810 7 N s
192 2.263244 9 C s 266 -2.121437 12 H s
37 -1.581900 2 N s 128 1.475463 6 N s
246 -1.381737 11 N s 250 1.272916 11 N s
252 -1.129030 11 N py 158 -1.042543 7 N pz
Vector 219 Occ=0.000000D+00 E= 3.739730D+00
MO Center= -1.8D-01, 1.2D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -3.356522 11 N s 159 -3.317207 7 N s
37 3.235254 2 N s 192 2.487794 9 C s
104 -2.427263 5 C pz 132 2.400590 6 N s
196 2.397014 9 C s 105 -2.260167 5 C s
39 1.974389 2 N py 155 -1.737109 7 N s
Vector 220 Occ=0.000000D+00 E= 3.742313D+00
MO Center= -4.3D-01, -1.3D+00, 8.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.358515 5 C s 37 -2.929511 2 N s
105 2.134202 5 C s 159 2.042140 7 N s
41 -1.956169 2 N s 196 -1.890267 9 C s
276 1.887828 13 H s 104 1.865924 5 C pz
40 1.596214 2 N pz 115 -1.349695 5 C d -1
Vector 221 Occ=0.000000D+00 E= 3.767041D+00
MO Center= -1.0D+00, -5.3D-01, 2.2D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.093013 7 N s 101 4.594648 5 C s
132 -3.662427 6 N s 84 -3.266200 4 H s
68 2.776663 3 O s 105 2.789782 5 C s
135 2.212366 6 N pz 155 -2.094195 7 N s
41 -2.023888 2 N s 246 -2.005422 11 N s
Vector 222 Occ=0.000000D+00 E= 3.830901D+00
MO Center= 7.6D-01, -4.3D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.488715 9 C s 159 -5.024354 7 N s
132 4.502240 6 N s 196 2.598963 9 C s
248 -2.172530 11 N py 105 -2.086385 5 C s
128 -1.812852 6 N s 249 1.733165 11 N pz
161 1.664691 7 N py 157 1.540829 7 N py
Vector 223 Occ=0.000000D+00 E= 3.850826D+00
MO Center= 1.8D-01, 8.7D-01, -6.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.865746 5 C s 192 4.126134 9 C s
159 4.081253 7 N s 132 -3.508127 6 N s
246 -3.052269 11 N s 105 2.581096 5 C s
250 -2.588813 11 N s 249 -2.096614 11 N pz
158 2.080356 7 N pz 247 1.767341 11 N px
Vector 224 Occ=0.000000D+00 E= 3.917784D+00
MO Center= -4.4D-01, -3.2D-01, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.337037 6 N s 159 -4.260055 7 N s
128 2.262043 6 N s 246 -2.263434 11 N s
155 -2.098825 7 N s 250 -1.925652 11 N s
192 1.824680 9 C s 196 1.735140 9 C s
10 -1.654588 1 O s 158 -1.635773 7 N pz
Vector 225 Occ=0.000000D+00 E= 4.100356D+00
MO Center= -2.6D-01, 1.4D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.322535 6 N s 155 -2.218025 7 N s
101 -1.786438 5 C s 158 -1.409913 7 N pz
103 -1.253365 5 C py 246 -1.229542 11 N s
159 1.205790 7 N s 131 -1.146313 6 N pz
41 1.112380 2 N s 126 -1.114166 6 N py
Vector 226 Occ=0.000000D+00 E= 4.284916D+00
MO Center= -3.3D-01, 1.9D-01, 5.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.661804 6 N s 159 4.738654 7 N s
155 -3.908322 7 N s 132 -3.660971 6 N s
41 2.277346 2 N s 158 -1.982645 7 N pz
68 -1.868839 3 O s 192 1.620694 9 C s
131 -1.566025 6 N pz 37 -1.486244 2 N s
Vector 227 Occ=0.000000D+00 E= 4.318480D+00
MO Center= -1.4D-01, 1.4D+00, -4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.636185 7 N s 132 -1.430623 6 N s
128 0.703899 6 N s 165 0.655505 7 N d 0
155 -0.637062 7 N s 192 0.562943 9 C s
138 -0.505202 6 N d 0 135 0.444286 6 N pz
170 -0.440590 7 N d 0 139 0.389650 6 N d 1
Vector 228 Occ=0.000000D+00 E= 4.335335D+00
MO Center= 3.3D-01, 1.0D+00, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.032272 6 N s 159 -3.707109 7 N s
192 -2.541701 9 C s 155 2.217188 7 N s
105 -2.086960 5 C s 196 2.077324 9 C s
219 2.046689 10 O s 174 -1.520760 8 H s
128 -1.418362 6 N s 135 -1.273457 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.362908D+00
MO Center= -1.5D-01, 4.2D-01, 9.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.362901 5 C s 37 -3.964850 2 N s
155 2.179305 7 N s 128 -1.744427 6 N s
103 -1.541484 5 C py 246 -1.433810 11 N s
40 1.370383 2 N pz 158 1.359092 7 N pz
159 -1.361666 7 N s 131 1.124762 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414122D+00
MO Center= -2.7D-01, 8.4D-01, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.519420 6 N d -2 41 0.489370 2 N s
163 0.450942 7 N d -2 246 0.447803 11 N s
102 -0.445236 5 C px 140 -0.402644 6 N d 2
64 0.394054 3 O s 137 0.394420 6 N d -1
275 -0.394584 13 H s 47 0.390503 2 N d 0
Vector 231 Occ=0.000000D+00 E= 4.450213D+00
MO Center= 1.1D-01, -1.6D-01, -8.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.700847 7 N s 256 -0.605832 11 N d 0
192 0.585048 9 C s 64 -0.464832 3 O s
261 0.428921 11 N d 0 39 0.411198 2 N py
41 0.400573 2 N s 257 0.391300 11 N d 1
249 0.377442 11 N pz 14 -0.371944 1 O s
Vector 232 Occ=0.000000D+00 E= 4.476929D+00
MO Center= -3.2D-01, -1.6D-01, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 -0.738056 2 N d -2 45 0.732150 2 N d -2
10 -0.645793 1 O s 39 -0.539410 2 N py
128 0.513660 6 N s 192 0.480426 9 C s
12 -0.471678 1 O py 276 0.454652 13 H s
41 -0.444562 2 N s 53 -0.380512 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.520218D+00
MO Center= -3.8D-01, 2.9D-01, 5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.847134 6 N s 103 -0.669688 5 C py
65 -0.592381 3 O px 61 0.558270 3 O px
57 -0.478994 3 O px 138 0.431441 6 N d 0
129 0.423159 6 N px 155 -0.414775 7 N s
47 -0.393943 2 N d 0 40 0.391428 2 N pz
Vector 234 Occ=0.000000D+00 E= 4.545309D+00
MO Center= 2.1D-02, 6.3D-01, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.709430 5 C s 128 -5.567757 6 N s
155 2.180761 7 N s 37 -1.927415 2 N s
246 -1.831585 11 N s 103 1.743479 5 C py
105 1.739441 5 C s 252 -1.365691 11 N py
130 1.264019 6 N py 250 -1.245848 11 N s
Vector 235 Occ=0.000000D+00 E= 4.560830D+00
MO Center= -5.5D-01, 3.8D-01, 8.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.602681 6 N s 101 1.592217 5 C s
61 1.008625 3 O px 57 -0.806786 3 O px
155 0.782839 7 N s 65 -0.603395 3 O px
129 -0.547311 6 N px 103 0.539593 5 C py
170 0.531649 7 N d 0 158 0.500737 7 N pz
Vector 236 Occ=0.000000D+00 E= 4.580273D+00
MO Center= -1.4D-01, 8.2D-01, -8.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.186332 5 C s 41 1.149920 2 N s
163 -0.604857 7 N d -2 61 0.575486 3 O px
105 -0.558148 5 C s 168 0.556214 7 N d -2
37 0.524045 2 N s 38 0.465283 2 N px
57 -0.455410 3 O px 102 -0.387807 5 C px
Vector 237 Occ=0.000000D+00 E= 4.592795D+00
MO Center= -1.7D-01, -1.3D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.239662 5 C s 37 -2.420482 2 N s
246 -2.208399 11 N s 105 2.047927 5 C s
14 -1.678383 1 O s 43 -1.370865 2 N py
44 1.334634 2 N pz 159 -1.300245 7 N s
9 -1.199377 1 O pz 196 -1.146038 9 C s
Vector 238 Occ=0.000000D+00 E= 4.627126D+00
MO Center= 5.1D-01, 5.8D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.853175 6 N s 159 -3.540346 7 N s
155 3.115550 7 N s 246 -2.739740 11 N s
128 -1.810662 6 N s 135 -1.777155 6 N pz
131 1.743622 6 N pz 134 1.730885 6 N py
130 -1.574291 6 N py 158 1.554134 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.647386D+00
MO Center= 7.2D-01, 2.8D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.338211 6 N s 159 -1.108095 7 N s
41 -0.985987 2 N s 216 0.867901 10 O px
212 -0.695359 10 O px 220 -0.661044 10 O px
135 -0.534215 6 N pz 218 0.527031 10 O pz
108 0.522921 5 C pz 259 0.440147 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.679329D+00
MO Center= 7.8D-02, 4.3D-02, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.779240 6 N s 103 -0.919815 5 C py
159 -0.918247 7 N s 41 -0.610126 2 N s
141 -0.606754 6 N d -2 155 -0.589008 7 N s
38 -0.582669 2 N px 37 -0.578237 2 N s
107 -0.569338 5 C py 128 0.564080 6 N s
Vector 241 Occ=0.000000D+00 E= 4.696778D+00
MO Center= -2.5D-01, 9.2D-01, 2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.552214 6 N s 159 -4.712271 7 N s
37 -2.163803 2 N s 192 2.048475 9 C s
155 -1.993648 7 N s 104 1.417691 5 C pz
130 -1.418095 6 N py 195 1.407887 9 C pz
162 -1.280026 7 N pz 161 1.227327 7 N py
Vector 242 Occ=0.000000D+00 E= 4.728841D+00
MO Center= 6.4D-01, 2.3D-01, -1.2D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.808448 10 O px 155 -0.678757 7 N s
212 -0.640002 10 O px 68 0.593822 3 O s
128 0.517423 6 N s 101 -0.504699 5 C s
263 0.505354 11 N d 2 134 -0.495947 6 N py
218 0.493869 10 O pz 116 -0.488546 5 C d 0
Vector 243 Occ=0.000000D+00 E= 4.789950D+00
MO Center= -1.8D-01, 8.0D-02, 3.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.935587 7 N s 104 1.592369 5 C pz
132 -1.525631 6 N s 155 -1.504973 7 N s
192 1.206490 9 C s 135 1.152316 6 N pz
68 1.073898 3 O s 128 1.038126 6 N s
37 -1.026438 2 N s 14 -0.920980 1 O s
Vector 244 Occ=0.000000D+00 E= 4.810826D+00
MO Center= 4.0D-02, 7.6D-01, -3.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.143739 7 N s 105 -2.258091 5 C s
128 -1.670086 6 N s 192 -1.358154 9 C s
196 1.232556 9 C s 131 1.172488 6 N pz
130 -1.077673 6 N py 250 1.072059 11 N s
132 1.001564 6 N s 195 -1.004315 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.833551D+00
MO Center= 4.5D-01, -3.3D-01, -5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.689144 5 C s 41 -2.337366 2 N s
37 -2.037771 2 N s 128 -1.780328 6 N s
132 1.781772 6 N s 104 1.585338 5 C pz
40 1.296430 2 N pz 260 1.111131 11 N d -1
105 1.051709 5 C s 192 0.988579 9 C s
Vector 246 Occ=0.000000D+00 E= 4.884498D+00
MO Center= 3.5D-01, -4.4D-01, -3.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.475671 7 N s 132 -2.181529 6 N s
101 2.077947 5 C s 246 -1.644984 11 N s
135 1.420222 6 N pz 64 1.105251 3 O s
155 -1.093748 7 N s 134 -0.998411 6 N py
41 -0.992704 2 N s 104 -0.910746 5 C pz
Vector 247 Occ=0.000000D+00 E= 4.910668D+00
MO Center= -1.8D-01, -8.5D-02, 4.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.339969 2 N s 103 1.222546 5 C py
132 -1.191870 6 N s 64 1.037824 3 O s
104 -1.035726 5 C pz 101 -1.002340 5 C s
40 -0.971798 2 N pz 99 0.929737 5 C py
37 0.905514 2 N s 159 0.906117 7 N s
Vector 248 Occ=0.000000D+00 E= 4.989301D+00
MO Center= -7.3D-02, 7.6D-01, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.312400 7 N s 132 6.001592 6 N s
135 -2.450060 6 N pz 131 2.206239 6 N pz
158 2.146605 7 N pz 128 -1.968575 6 N s
246 1.965667 11 N s 155 1.671637 7 N s
194 1.678326 9 C py 162 -1.625894 7 N pz
Vector 249 Occ=0.000000D+00 E= 5.054964D+00
MO Center= -9.7D-02, -5.4D-01, 4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 1.805519 12 H s 14 -1.595232 1 O s
10 1.505495 1 O s 101 1.508032 5 C s
37 -1.344645 2 N s 130 1.217308 6 N py
43 -1.209042 2 N py 118 -1.181782 5 C d 2
155 -1.073677 7 N s 196 1.052843 9 C s
Vector 250 Occ=0.000000D+00 E= 5.064870D+00
MO Center= -1.8D-02, -2.0D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.788953 7 N s 128 -2.522465 6 N s
104 -2.060151 5 C pz 41 1.843872 2 N s
37 1.434527 2 N s 250 -1.429414 11 N s
40 -1.378125 2 N pz 265 -1.380249 12 H s
103 1.361173 5 C py 105 1.339796 5 C s
Vector 251 Occ=0.000000D+00 E= 5.144198D+00
MO Center= 5.3D-01, 5.9D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.068072 7 N s 194 -1.934449 9 C py
157 -1.661347 7 N py 250 -1.645004 11 N s
174 1.535635 8 H s 132 -1.501502 6 N s
206 -1.450335 9 C d -1 248 -1.192710 11 N py
244 -1.172909 11 N py 265 -1.151194 12 H s
Vector 252 Occ=0.000000D+00 E= 5.221163D+00
MO Center= -4.9D-01, -7.9D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.843174 7 N s 132 -4.831522 6 N s
135 2.438337 6 N pz 10 1.585602 1 O s
134 -1.464472 6 N py 64 1.435189 3 O s
162 1.375821 7 N pz 14 -1.192892 1 O s
36 -1.110506 2 N pz 115 1.034526 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.337074D+00
MO Center= -4.5D-02, -7.0D-02, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.349083 2 N s 155 2.114285 7 N s
101 -1.915112 5 C s 192 -1.788736 9 C s
104 -1.677055 5 C pz 10 1.658791 1 O s
14 -1.548378 1 O s 41 1.523138 2 N s
64 -1.460372 3 O s 68 1.432814 3 O s
Vector 254 Occ=0.000000D+00 E= 5.423920D+00
MO Center= 5.5D-02, 4.7D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.668478 7 N s 265 2.709393 12 H s
174 -2.490857 8 H s 250 2.304102 11 N s
128 -2.219129 6 N s 132 -1.541576 6 N s
248 1.500463 11 N py 249 1.455895 11 N pz
247 -1.431632 11 N px 172 -1.415656 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.565631D+00
MO Center= 2.4D-01, -4.4D-01, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.386901 7 N s 246 4.915763 11 N s
132 -4.682367 6 N s 68 -2.374022 3 O s
192 -1.777303 9 C s 196 -1.767816 9 C s
161 -1.621886 7 N py 14 1.481033 1 O s
155 -1.426466 7 N s 104 1.365142 5 C pz
Vector 256 Occ=0.000000D+00 E= 5.602057D+00
MO Center= -2.0D-01, 7.2D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.264146 6 N s 246 -1.919637 11 N s
103 -1.397354 5 C py 14 -1.249500 1 O s
64 -1.202405 3 O s 154 -1.108994 7 N pz
127 -1.004626 6 N pz 10 0.990770 1 O s
250 -0.960445 11 N s 153 0.939369 7 N py
Vector 257 Occ=0.000000D+00 E= 5.751986D+00
MO Center= 4.4D-01, -3.6D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.100357 7 N s 132 4.039114 6 N s
219 -3.989808 10 O s 192 3.107250 9 C s
196 2.190274 9 C s 41 -2.095671 2 N s
191 -1.779098 9 C pz 105 -1.558106 5 C s
195 -1.517586 9 C pz 218 -1.391528 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.829588D+00
MO Center= 4.1D-01, -3.3D-01, -4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.363325 10 O s 192 -2.987956 9 C s
159 2.566984 7 N s 132 -2.456171 6 N s
196 -2.363608 9 C s 105 2.291019 5 C s
191 2.135273 9 C pz 195 1.633054 9 C pz
14 1.581223 1 O s 218 1.485449 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.897079D+00
MO Center= -6.6D-01, -2.0D-01, 1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -2.165284 5 C pz 128 -2.168143 6 N s
41 2.149719 2 N s 219 -2.039637 10 O s
37 1.886896 2 N s 40 -1.691385 2 N pz
63 -1.601182 3 O pz 36 -1.502545 2 N pz
192 1.423392 9 C s 115 1.356999 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.398384D+00
MO Center= -5.6D-01, -8.0D-01, 1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.651644 3 O d -2 21 -0.544941 1 O d 1
196 -0.518679 9 C s 76 -0.425959 3 O d 2
41 0.401710 2 N s 108 -0.401545 5 C pz
73 0.371359 3 O d -1 77 -0.362010 3 O d -2
105 0.329161 5 C s 26 0.319005 1 O d 1
Vector 261 Occ=0.000000D+00 E= 6.414794D+00
MO Center= 1.2D+00, 6.7D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.823174 10 O d -2 228 0.535143 10 O d -1
231 -0.450475 10 O d 2 232 -0.440392 10 O d -2
233 -0.288032 10 O d -1 236 0.242561 10 O d 2
205 0.221292 9 C d -2 72 -0.214684 3 O d -2
230 0.138106 10 O d 1 21 0.137246 1 O d 1
Vector 262 Occ=0.000000D+00 E= 6.427960D+00
MO Center= -7.6D-01, -8.2D-01, 1.9D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.740769 5 C s 21 0.625401 1 O d 1
72 0.545045 3 O d -2 75 0.531818 3 O d 1
74 -0.518886 3 O d 0 41 -0.470744 2 N s
39 0.431802 2 N py 246 -0.415504 11 N s
26 -0.374125 1 O d 1 64 -0.374499 3 O s
Vector 263 Occ=0.000000D+00 E= 6.472546D+00
MO Center= 1.4D+00, 7.7D-01, -2.6D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.662522 9 C s 105 1.519428 5 C s
195 1.516878 9 C pz 219 1.395958 10 O s
155 -1.283173 7 N s 246 -1.024338 11 N s
159 0.901071 7 N s 231 -0.874268 10 O d 2
108 -0.837989 5 C pz 193 -0.824841 9 C px
Vector 264 Occ=0.000000D+00 E= 6.489880D+00
MO Center= -6.5D-01, -9.7D-01, 1.8D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.998678 2 N s 101 -0.753092 5 C s
21 -0.713188 1 O d 1 74 -0.577254 3 O d 0
38 0.561709 2 N px 103 0.534949 5 C py
37 0.508420 2 N s 75 0.474131 3 O d 1
40 -0.463868 2 N pz 26 0.456110 1 O d 1
Vector 265 Occ=0.000000D+00 E= 6.541836D+00
MO Center= -3.5D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.099849 11 N s 19 0.938644 1 O d -1
37 -0.865010 2 N s 250 0.829799 11 N s
192 -0.771919 9 C s 104 0.712148 5 C pz
41 -0.679459 2 N s 24 -0.638402 1 O d -1
196 -0.603752 9 C s 40 0.593533 2 N pz
Vector 266 Occ=0.000000D+00 E= 6.594393D+00
MO Center= -1.6D-01, -1.8D+00, 1.5D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.396200 1 O s 14 1.189715 1 O s
105 1.017349 5 C s 101 0.984739 5 C s
11 -0.969802 1 O px 196 -0.948279 9 C s
159 0.919771 7 N s 37 -0.905840 2 N s
275 -0.822018 13 H s 250 -0.814231 11 N s
Vector 267 Occ=0.000000D+00 E= 6.679440D+00
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.894962 10 O d 0 234 -0.692586 10 O d 0
230 -0.533296 10 O d 1 220 -0.495132 10 O px
207 -0.475904 9 C d 0 231 -0.446868 10 O d 2
235 0.408321 10 O d 1 236 0.342890 10 O d 2
222 -0.334018 10 O pz 208 0.306363 9 C d 1
Vector 268 Occ=0.000000D+00 E= 6.739768D+00
MO Center= -4.6D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.597019 7 N s 64 -1.368848 3 O s
68 -1.285426 3 O s 40 1.267184 2 N pz
103 -1.129059 5 C py 14 1.122107 1 O s
132 -1.096710 6 N s 66 0.984631 3 O py
101 0.884065 5 C s 43 0.872651 2 N py
Vector 269 Occ=0.000000D+00 E= 6.763554D+00
MO Center= -5.9D-01, -1.1D+00, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.911123 2 N s 10 -2.323318 1 O s
64 -2.238843 3 O s 68 -1.315076 3 O s
66 1.276565 3 O py 196 1.273629 9 C s
83 1.212766 4 H s 105 -0.947802 5 C s
275 0.942810 13 H s 11 0.909381 1 O px
Vector 270 Occ=0.000000D+00 E= 6.806581D+00
MO Center= -8.9D-01, -6.4D-01, 2.1D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.406873 1 O s 68 -2.253824 3 O s
39 2.008455 2 N py 64 -1.887138 3 O s
10 1.527583 1 O s 43 1.497228 2 N py
132 1.053346 6 N s 159 -1.027618 7 N s
38 -0.995364 2 N px 104 -0.930733 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.854596D+00
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.536556 9 C s 219 -2.548467 10 O s
132 2.212162 6 N s 159 -2.056692 7 N s
223 -1.690732 10 O s 222 -1.503498 10 O pz
196 1.202376 9 C s 246 -1.038835 11 N s
250 -1.033320 11 N s 230 0.907669 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.901101D+00
MO Center= 1.4D+00, 7.9D-01, -2.7D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.316939 9 C d -1 221 1.072534 10 O py
228 -0.975345 10 O d -1 233 0.952539 10 O d -1
248 0.784396 11 N py 246 0.763400 11 N s
205 -0.674815 9 C d -2 192 -0.568382 9 C s
155 -0.558608 7 N s 157 0.550464 7 N py
Vector 273 Occ=0.000000D+00 E= 7.000459D+00
MO Center= -8.7D-01, -6.7D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.326277 3 O s 83 1.994903 4 H s
14 -1.804285 1 O s 67 -1.719111 3 O pz
39 -1.542916 2 N py 12 -1.266179 1 O py
43 -1.203046 2 N py 64 -1.115873 3 O s
78 0.963911 3 O d -1 73 -0.909383 3 O d -1
Vector 274 Occ=0.000000D+00 E= 7.028812D+00
MO Center= -3.5D-01, -1.5D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.267470 2 N s 275 -1.692065 13 H s
12 -1.468531 1 O py 159 1.360180 7 N s
14 -1.242313 1 O s 10 1.058645 1 O s
23 0.921139 1 O d -2 67 0.907915 3 O pz
18 -0.898842 1 O d -2 132 -0.744677 6 N s
Vector 275 Occ=0.000000D+00 E= 2.352966D+01
MO Center= 5.9D-02, 3.1D-02, -1.3D-01, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.042876 5 C s 92 -1.846143 5 C s
101 -1.656204 5 C s 246 1.249516 11 N s
192 -1.185789 9 C s 37 1.039098 2 N s
184 0.963660 9 C s 97 -0.877960 5 C s
183 -0.870967 9 C s 219 0.854178 10 O s
Vector 276 Occ=0.000000D+00 E= 2.373097D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.063791 9 C s 183 -1.850200 9 C s
219 1.754724 10 O s 192 -1.267888 9 C s
196 1.094782 9 C s 188 -1.072914 9 C s
105 -1.031793 5 C s 93 -0.974447 5 C s
195 0.930224 9 C pz 159 -0.895849 7 N s
Vector 277 Occ=0.000000D+00 E= 3.498916D+01
MO Center= -2.0D-01, 6.5D-01, 6.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.495823 5 C s 147 -1.389615 7 N s
146 1.307436 7 N s 29 -1.300794 2 N s
28 1.221081 2 N s 120 -1.137309 6 N s
119 1.070639 6 N s 128 -0.849849 6 N s
250 -0.843203 11 N s 192 0.775135 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517048D+01
MO Center= -2.8D-01, 1.6D-01, 4.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.772123 2 N s 28 1.654380 2 N s
147 1.352998 7 N s 146 -1.266067 7 N s
192 -0.659841 9 C s 104 0.632912 5 C pz
41 -0.624203 2 N s 250 0.625321 11 N s
33 0.518282 2 N s 37 -0.513785 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520537D+01
MO Center= 4.3D-02, 5.8D-01, -3.3D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.364627 6 N s 238 -1.368364 11 N s
119 1.276590 6 N s 237 1.282046 11 N s
147 1.062335 7 N s 146 -0.993229 7 N s
128 -0.885405 6 N s 159 -0.886932 7 N s
103 0.726924 5 C py 29 0.646402 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529158D+01
MO Center= 2.0D-01, 2.9D-01, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.739365 11 N s 237 1.625360 11 N s
120 1.368047 6 N s 119 -1.276434 6 N s
246 -1.058486 11 N s 128 0.927694 6 N s
195 0.635748 9 C pz 103 -0.624985 5 C py
147 -0.609436 7 N s 250 -0.578288 11 N s
Vector 281 Occ=0.000000D+00 E= 4.953006D+01
MO Center= -2.3D-01, -1.7D+00, 1.5D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.126721 1 O s 41 -2.065751 2 N s
1 2.034332 1 O s 14 1.075382 1 O s
56 -0.999394 3 O s 55 0.956083 3 O s
10 -0.772659 1 O s 68 0.728381 3 O s
108 0.480689 5 C pz 64 -0.448196 3 O s
Vector 282 Occ=0.000000D+00 E= 4.956441D+01
MO Center= -9.1D-01, -5.5D-01, 2.0D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.112480 3 O s 55 2.019210 3 O s
68 1.293754 3 O s 2 0.994472 1 O s
64 -0.976118 3 O s 1 -0.950461 1 O s
41 -0.771929 2 N s 14 -0.641823 1 O s
132 0.577550 6 N s 44 -0.558484 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967470D+01
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.336516 10 O s 210 2.231926 10 O s
195 -0.754643 9 C pz 219 -0.702747 10 O s
128 -0.526942 6 N s 223 -0.461694 10 O s
105 -0.431596 5 C s 215 0.424500 10 O s
155 0.417593 7 N s 193 0.418920 9 C px
center of mass
--------------
x = 0.11241784 y = 0.05323587 z = -0.06834802
moments of inertia (a.u.)
------------------
1765.086101744252 -95.657406493384 510.998167543061
-95.657406493384 1404.108398954416 483.639271488945
510.998167543061 483.639271488945 899.564433556949
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.773747 -3.603611 -3.603611 6.433475
1 0 1 0 -0.751862 -1.046139 -1.046139 1.340415
1 0 0 1 0.893058 1.716448 1.716448 -2.539838
2 2 0 0 -29.476287 -85.544466 -85.544466 141.612645
2 1 1 0 4.212900 -23.579692 -23.579692 51.372284
2 1 0 1 -7.886158 129.345092 129.345092 -266.576343
2 0 2 0 -9.808029 -177.848749 -177.848749 345.889469
2 0 1 1 -12.623778 121.806262 121.806262 -256.236302
2 0 0 2 -16.542053 -303.540253 -303.540253 590.538454
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.056815 -3.891566 2.568880 -0.001367 0.004554 0.001189
2 N -0.932576 -1.539030 2.372423 0.001230 -0.005070 0.002187
3 O -2.160668 -0.445017 4.286126 0.001705 0.001903 0.002198
4 H -2.482897 -1.733056 5.584189 -0.000758 -0.001354 -0.001549
5 C -0.222035 -0.191727 0.408392 -0.004719 -0.001636 -0.003209
6 N -0.824344 2.409765 0.308478 0.001732 -0.000360 0.000200
7 N 0.138943 3.200468 -1.674667 0.001467 -0.003015 -0.000428
8 H -0.051301 5.076391 -2.188666 -0.000266 0.000741 -0.000107
9 C 1.575698 1.202619 -3.181862 0.001501 0.004355 -0.003911
10 O 2.651578 1.507689 -5.070696 -0.001950 -0.001577 0.003815
11 N 1.165598 -0.890636 -1.597350 0.000344 0.000302 0.000023
12 H 2.001294 -2.593891 -1.911528 0.000530 0.000433 0.000600
13 H -1.461689 -5.107192 2.480326 0.000551 0.000724 -0.001008
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.31 |
----------------------------------------
| WALL | 0.03 | 28.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -522.55416890 -4.2D-04 0.00520 0.00109 0.05489 0.23521 2242.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33243 -0.00520
2 Stretch 1 13 0.98422 -0.00084
3 Stretch 2 3 1.33530 0.00027
4 Stretch 2 5 1.31525 0.00158
5 Stretch 3 4 0.98260 -0.00001
6 Stretch 5 6 1.41405 -0.00097
7 Stretch 5 11 1.34259 0.00001
8 Stretch 6 7 1.23945 0.00041
9 Stretch 7 8 1.03420 0.00077
10 Stretch 7 9 1.52705 -0.00196
11 Stretch 9 10 1.16157 -0.00446
12 Stretch 9 11 1.40612 0.00074
13 Stretch 11 12 1.01764 -0.00025
14 Bend 1 2 3 121.00938 -0.00046
15 Bend 1 2 5 117.94928 -0.00047
16 Bend 2 1 13 110.13485 -0.00029
17 Bend 2 3 4 108.29361 -0.00144
18 Bend 2 5 6 119.52770 0.00032
19 Bend 2 5 11 129.17819 0.00044
20 Bend 3 2 5 120.22562 0.00091
21 Bend 5 6 7 105.52240 0.00046
22 Bend 5 11 9 109.80511 0.00010
23 Bend 5 11 12 127.64877 -0.00012
24 Bend 6 5 11 111.21726 -0.00079
25 Bend 6 7 8 120.44351 -0.00036
26 Bend 6 7 9 114.41054 0.00053
27 Bend 7 9 10 126.67295 0.00073
28 Bend 7 9 11 99.03867 -0.00031
29 Bend 8 7 9 125.14477 -0.00017
30 Bend 9 11 12 122.22461 -0.00001
31 Bend 10 9 11 134.28730 -0.00042
32 Torsion 1 2 3 4 -8.88477 -0.00086
33 Torsion 1 2 5 6 -171.36735 0.00044
34 Torsion 1 2 5 11 5.14405 -0.00037
35 Torsion 2 5 6 7 177.76517 -0.00041
36 Torsion 2 5 11 9 -176.98119 0.00050
37 Torsion 2 5 11 12 -3.44712 0.00028
38 Torsion 3 2 1 13 73.72756 0.00050
39 Torsion 3 2 5 6 -1.60403 0.00024
40 Torsion 3 2 5 11 174.90737 -0.00057
41 Torsion 4 3 2 5 -178.33067 -0.00066
42 Torsion 5 2 1 13 -116.59324 0.00044
43 Torsion 5 6 7 8 179.55988 -0.00009
44 Torsion 5 6 7 9 -0.81519 -0.00015
45 Torsion 5 11 9 7 -0.20316 0.00013
46 Torsion 5 11 9 10 179.42177 -0.00000
47 Torsion 6 5 11 9 -0.23716 -0.00024
48 Torsion 6 5 11 12 173.29692 -0.00045
49 Torsion 6 7 9 10 -178.99381 0.00014
50 Torsion 6 7 9 11 0.67144 0.00001
51 Torsion 7 6 5 11 0.66557 0.00023
52 Torsion 7 9 11 12 -174.15306 0.00035
53 Torsion 8 7 9 10 0.61074 0.00007
54 Torsion 8 7 9 11 -179.72401 -0.00006
55 Torsion 10 9 11 12 5.47187 0.00021
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2244.6
Time prior to 1st pass: 2244.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5536808391 -9.92D+02 6.59D-04 4.58D-03 2258.2
d= 0,ls=0.0,diis 2 -522.5543905619 -7.10D-04 4.81D-05 8.72D-05 2271.7
d= 0,ls=0.0,diis 3 -522.5543869611 3.60D-06 3.12D-05 1.48D-04 2285.0
d= 0,ls=0.0,diis 4 -522.5543995109 -1.25D-05 1.18D-05 2.20D-05 2298.5
d= 0,ls=0.0,diis 5 -522.5544012436 -1.73D-06 6.12D-06 7.31D-06 2312.0
d= 0,ls=0.0,diis 6 -522.5544020222 -7.79D-07 1.48D-06 2.82D-07 2325.2
Total DFT energy = -522.554402022243
One electron energy = -1616.389973901433
Coulomb energy = 689.353086764513
Exchange-Corr. energy = -65.105763954281
Nuclear repulsion energy = 469.588249068958
Numeric. integr. density = 66.000007180987
Total iterative time = 80.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962562D+01
MO Center= -2.0D-02, -2.1D+00, 1.4D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551332 1 O s 2 0.469654 1 O s
41 -0.029081 2 N s 14 0.027310 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962230D+01
MO Center= -1.2D+00, -2.4D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469640 3 O s
68 0.031010 3 O s 41 -0.029649 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953693D+01
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495520D+01
MO Center= -4.9D-01, -8.2D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557510 2 N s 29 0.465554 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487633D+01
MO Center= 7.6D-02, 1.7D+00, -8.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557310 7 N s 147 0.465635 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485486D+01
MO Center= -4.4D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557326 6 N s 120 0.465696 6 N s
128 -0.031774 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479907D+01
MO Center= 6.1D-01, -4.7D-01, -8.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465517 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075051D+01
MO Center= -1.2D-01, -1.0D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462919 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073345D+01
MO Center= 8.3D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563072 9 C s 184 0.462864 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636288D+00
MO Center= -5.3D-01, -9.7D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363394 2 N s 6 0.276184 1 O s
60 0.270810 3 O s 41 0.250552 2 N s
10 0.211454 1 O s 64 0.210946 3 O s
68 -0.179539 3 O s 37 0.169837 2 N s
29 -0.130121 2 N s 14 -0.121142 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568265D+00
MO Center= -2.1D-03, 1.0D+00, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.331256 7 N s 124 0.310079 6 N s
128 0.176877 6 N s 155 0.175651 7 N s
188 0.135524 9 C s 97 0.131418 5 C s
242 0.127174 11 N s 246 0.123674 11 N s
147 -0.119982 7 N s 120 -0.112654 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499067D+00
MO Center= -6.0D-01, -1.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.381765 3 O s 6 0.373455 1 O s
64 -0.317962 3 O s 10 0.315882 1 O s
68 0.198996 3 O s 14 -0.160843 1 O s
56 0.131515 3 O s 2 -0.128886 1 O s
35 -0.116081 2 N py 43 -0.113504 2 N py
Vector 13 Occ=2.000000D+00 E=-1.484219D+00
MO Center= 1.1D+00, 7.6D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461479 10 O s 219 0.319962 10 O s
188 0.265567 9 C s 211 -0.160396 10 O s
124 -0.121501 6 N s 218 0.104141 10 O pz
184 -0.100784 9 C s 210 -0.100354 10 O s
191 -0.090954 9 C pz 187 -0.086147 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401012D+00
MO Center= 2.8D-01, -4.6D-02, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.377056 11 N s 246 0.250011 11 N s
97 0.241518 5 C s 151 -0.200005 7 N s
238 -0.138156 11 N s 6 -0.118332 1 O s
124 -0.107773 6 N s 10 -0.100950 1 O s
215 -0.098495 10 O s 93 -0.090323 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321506D+00
MO Center= -2.1D-01, -4.1D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253459 2 N s 242 -0.215761 11 N s
37 0.212495 2 N s 97 0.207904 5 C s
60 -0.196239 3 O s 246 -0.184300 11 N s
64 -0.169067 3 O s 6 -0.166844 1 O s
10 -0.141437 1 O s 41 -0.141567 2 N s
Vector 16 Occ=2.000000D+00 E=-1.214579D+00
MO Center= -7.7D-02, 8.5D-01, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308457 7 N s 124 -0.268712 6 N s
155 0.268432 7 N s 128 -0.259888 6 N s
33 0.187721 2 N s 37 0.133589 2 N s
41 -0.130760 2 N s 196 0.128847 9 C s
99 -0.126797 5 C py 132 0.126000 6 N s
Vector 17 Occ=2.000000D+00 E=-1.110617D+00
MO Center= 2.5D-01, 4.5D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.355957 7 N s 132 -0.282352 6 N s
188 -0.217114 9 C s 196 -0.187769 9 C s
242 0.150659 11 N s 244 -0.148385 11 N py
154 0.139937 7 N pz 126 0.133469 6 N py
105 0.129281 5 C s 192 -0.127282 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086405D+00
MO Center= -1.9D-01, -2.8D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.239429 5 C s 33 -0.175215 2 N s
36 -0.151207 2 N pz 60 0.140546 3 O s
63 0.135379 3 O pz 37 -0.133654 2 N s
64 0.133685 3 O s 245 0.133641 11 N pz
8 -0.124426 1 O py 101 0.113997 5 C s
Vector 19 Occ=2.000000D+00 E=-1.067455D+00
MO Center= -2.7D-01, -1.0D+00, 9.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.229761 1 O py 35 -0.186817 2 N py
159 -0.160037 7 N s 4 0.153769 1 O py
63 0.146069 3 O pz 12 0.133838 1 O py
31 -0.122576 2 N py 34 0.120731 2 N px
275 -0.115318 13 H s 132 0.107439 6 N s
Vector 20 Occ=2.000000D+00 E=-1.013649D+00
MO Center= -1.2D-01, -3.2D-01, 4.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.188837 11 N pz 100 -0.185148 5 C pz
36 0.183687 2 N pz 63 -0.175681 3 O pz
132 0.165370 6 N s 159 -0.165413 7 N s
188 -0.159549 9 C s 96 -0.126332 5 C pz
241 0.126889 11 N pz 243 -0.124101 11 N px
Vector 21 Occ=2.000000D+00 E=-9.844467D-01
MO Center= -1.6D-01, 4.2D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.169878 6 N pz 153 0.167132 7 N py
99 0.157355 5 C py 128 0.132750 6 N s
36 0.131724 2 N pz 174 0.126849 8 H s
126 -0.126149 6 N py 154 -0.125139 7 N pz
123 0.116738 6 N pz 149 0.116175 7 N py
Vector 22 Occ=2.000000D+00 E=-9.625232D-01
MO Center= -2.8D-01, -1.7D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.160762 2 N px 35 0.160324 2 N py
10 0.144510 1 O s 98 0.136775 5 C px
159 0.125067 7 N s 7 0.122595 1 O px
125 0.119307 6 N px 154 0.114462 7 N pz
38 0.108890 2 N px 37 -0.107684 2 N s
Vector 23 Occ=2.000000D+00 E=-9.412984D-01
MO Center= 5.5D-01, 2.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260124 11 N py 159 0.200202 7 N s
153 0.198203 7 N py 265 -0.188495 12 H s
190 -0.187379 9 C py 240 0.177194 11 N py
132 -0.148779 6 N s 264 -0.132905 12 H s
149 0.132042 7 N py 186 -0.127902 9 C py
Vector 24 Occ=2.000000D+00 E=-9.172876D-01
MO Center= -1.9D-03, 3.1D-01, -2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187229 7 N px 10 -0.158104 1 O s
7 -0.150290 1 O px 125 0.149915 6 N px
156 0.129598 7 N px 159 -0.125797 7 N s
148 0.121051 7 N px 189 0.108797 9 C px
6 -0.107994 1 O s 3 -0.104097 1 O px
Vector 25 Occ=2.000000D+00 E=-8.688370D-01
MO Center= -7.8D-01, -5.9D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.320569 7 N s 132 -0.287453 6 N s
64 0.269557 3 O s 62 0.232926 3 O py
60 0.185189 3 O s 58 0.162889 3 O py
66 0.161973 3 O py 9 -0.141915 1 O pz
63 -0.139421 3 O pz 83 -0.138008 4 H s
Vector 26 Occ=2.000000D+00 E=-8.525384D-01
MO Center= 1.3D+00, 7.9D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.431800 10 O s 215 0.294754 10 O s
218 -0.286385 10 O pz 188 -0.223051 9 C s
214 -0.207063 10 O pz 192 -0.181811 9 C s
216 0.172468 10 O px 191 0.163328 9 C pz
222 -0.149405 10 O pz 212 0.124356 10 O px
Vector 27 Occ=2.000000D+00 E=-8.194503D-01
MO Center= -1.5D-02, -5.5D-01, 5.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.240229 1 O px 10 0.192922 1 O s
62 -0.185602 3 O py 11 0.181076 1 O px
3 0.166219 1 O px 159 -0.144813 7 N s
66 -0.141532 3 O py 132 0.139965 6 N s
189 0.135772 9 C px 58 -0.128390 3 O py
Vector 28 Occ=2.000000D+00 E=-8.159341D-01
MO Center= 2.4D-01, 1.9D-01, -3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.160317 1 O px 125 0.156522 6 N px
152 0.150899 7 N px 243 -0.141988 11 N px
216 -0.138033 10 O px 189 -0.127243 9 C px
10 0.123909 1 O s 11 0.120698 1 O px
62 -0.120483 3 O py 129 0.113863 6 N px
Vector 29 Occ=2.000000D+00 E=-7.876619D-01
MO Center= -7.7D-02, 1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.394683 6 N s 124 0.230865 6 N s
126 0.206124 6 N py 127 0.172228 6 N pz
217 0.170086 10 O py 125 -0.160555 6 N px
155 -0.154641 7 N s 130 0.152285 6 N py
122 0.140144 6 N py 221 0.128085 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751783D-01
MO Center= 2.3D-01, -1.0D-01, -2.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 -0.173582 5 C px 9 0.165999 1 O pz
243 -0.166046 11 N px 216 0.154186 10 O px
13 0.148793 1 O pz 247 -0.132250 11 N px
102 -0.129634 5 C px 220 0.116559 10 O px
5 0.114273 1 O pz 94 -0.114193 5 C px
Vector 31 Occ=2.000000D+00 E=-7.715399D-01
MO Center= -3.7D-01, -1.3D+00, 1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.360554 1 O pz 13 0.319702 1 O pz
5 0.247368 1 O pz 61 -0.231119 3 O px
132 -0.212457 6 N s 159 0.210228 7 N s
65 -0.192935 3 O px 57 -0.159027 3 O px
196 -0.126555 9 C s 62 0.090886 3 O py
Vector 32 Occ=2.000000D+00 E=-7.017270D-01
MO Center= 9.4D-01, 8.4D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.362491 10 O py 221 0.293249 10 O py
213 0.249398 10 O py 159 -0.210365 7 N s
128 -0.160100 6 N s 41 0.143801 2 N s
127 -0.109947 6 N pz 132 0.108705 6 N s
216 -0.105732 10 O px 154 0.103940 7 N pz
Vector 33 Occ=2.000000D+00 E=-6.741140D-01
MO Center= -4.5D-02, -2.9D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.208015 3 O px 65 -0.192230 3 O px
34 0.190723 2 N px 243 -0.189121 11 N px
247 -0.170674 11 N px 38 0.168837 2 N px
216 0.150307 10 O px 57 -0.142406 3 O px
30 0.125508 2 N px 239 -0.125114 11 N px
Vector 34 Occ=0.000000D+00 E=-5.653240D-01
MO Center= -1.5D-01, 7.0D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.236743 6 N px 125 0.231696 6 N px
156 -0.231275 7 N px 152 -0.218339 7 N px
34 -0.198226 2 N px 38 -0.183528 2 N px
121 0.152575 6 N px 131 0.141864 6 N pz
148 -0.142404 7 N px 127 0.137187 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.073700D-01
MO Center= -1.5D-01, 2.1D-01, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.429061 5 C px 98 0.311533 5 C px
129 -0.280345 6 N px 104 0.239345 5 C pz
38 -0.236473 2 N px 125 -0.216102 6 N px
94 0.197061 5 C px 41 0.191034 2 N s
34 -0.182691 2 N px 156 0.176759 7 N px
Vector 36 Occ=0.000000D+00 E=-3.668559D-01
MO Center= 7.6D-01, 4.8D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.491076 9 C px 189 0.329431 9 C px
195 0.289378 9 C pz 220 -0.248352 10 O px
247 -0.240753 11 N px 216 -0.211528 10 O px
185 0.210334 9 C px 102 0.197312 5 C px
191 0.190955 9 C pz 243 -0.163158 11 N px
Vector 37 Occ=0.000000D+00 E=-3.561361D-01
MO Center= -5.5D-01, -1.7D+00, 1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.039369 2 N s 14 -0.826904 1 O s
10 -0.593477 1 O s 276 0.531805 13 H s
37 0.480777 2 N s 43 -0.278066 2 N py
6 -0.271220 1 O s 132 -0.261323 6 N s
11 0.236585 1 O px 39 -0.233891 2 N py
Vector 38 Occ=0.000000D+00 E=-3.434054D-01
MO Center= -6.5D-01, -4.8D-01, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.810648 3 O s 132 0.672059 6 N s
84 -0.541276 4 H s 64 0.488884 3 O s
41 -0.449758 2 N s 128 0.388738 6 N s
103 -0.295547 5 C py 159 -0.281058 7 N s
60 0.260290 3 O s 44 -0.251941 2 N pz
Vector 39 Occ=0.000000D+00 E=-3.216385D-01
MO Center= 3.2D-01, 2.1D-01, -5.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.775868 9 C s 41 0.712972 2 N s
132 0.674837 6 N s 155 0.568802 7 N s
246 0.533168 11 N s 37 0.529938 2 N s
192 -0.454553 9 C s 14 -0.380153 1 O s
266 -0.381262 12 H s 162 -0.368546 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.130497D-01
MO Center= -6.8D-01, -9.7D-01, 1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.157513 2 N s 37 0.926470 2 N s
132 -0.716369 6 N s 105 -0.574156 5 C s
84 -0.552607 4 H s 276 -0.402374 13 H s
33 0.361710 2 N s 44 -0.354130 2 N pz
43 0.348994 2 N py 250 -0.348325 11 N s
Vector 41 Occ=0.000000D+00 E=-2.932375D-01
MO Center= -1.4D-01, 1.3D+00, -3.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.190631 7 N s 132 -1.010475 6 N s
105 0.758016 5 C s 175 -0.761110 8 H s
84 -0.522670 4 H s 68 0.446838 3 O s
155 0.426828 7 N s 44 -0.377731 2 N pz
176 -0.364300 8 H s 192 -0.361431 9 C s
Vector 42 Occ=0.000000D+00 E=-2.801619D-01
MO Center= 2.2D-01, -2.7D-01, -3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.831367 5 C s 159 0.746172 7 N s
266 -0.672960 12 H s 132 -0.643282 6 N s
196 0.608964 9 C s 192 -0.474969 9 C s
44 -0.396353 2 N pz 68 0.377190 3 O s
101 -0.369811 5 C s 108 0.341770 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.590355D-01
MO Center= -1.9D-01, -1.0D+00, 6.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.855473 6 N s 196 -0.857184 9 C s
84 0.737148 4 H s 276 -0.647708 13 H s
14 0.549859 1 O s 68 -0.536102 3 O s
106 0.504665 5 C px 266 0.437744 12 H s
85 0.430491 4 H s 246 -0.413674 11 N s
Vector 44 Occ=0.000000D+00 E=-2.416853D-01
MO Center= 1.3D-01, 5.7D-02, -5.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.082597 9 C s 132 -0.943151 6 N s
108 0.618671 5 C pz 192 0.578179 9 C s
162 0.556938 7 N pz 106 0.532003 5 C px
105 -0.512244 5 C s 250 0.502180 11 N s
41 -0.498904 2 N s 253 0.474862 11 N pz
Vector 45 Occ=0.000000D+00 E=-2.360429D-01
MO Center= 1.5D-01, 7.3D-01, -4.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.614097 9 C s 105 -1.219723 5 C s
192 0.934294 9 C s 68 -0.809643 3 O s
108 -0.640082 5 C pz 14 0.613986 1 O s
43 0.429824 2 N py 84 0.428927 4 H s
107 -0.428623 5 C py 44 0.423871 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.279320D-01
MO Center= 3.4D-01, 2.3D-02, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.615337 2 N s 108 -1.286102 5 C pz
132 1.278766 6 N s 276 1.022043 13 H s
196 -0.990079 9 C s 14 -0.841887 1 O s
106 0.833386 5 C px 159 -0.712977 7 N s
162 -0.685203 7 N pz 107 0.666490 5 C py
Vector 47 Occ=0.000000D+00 E=-2.121178D-01
MO Center= -1.3D-02, -1.8D-01, -1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.451600 2 N s 107 1.874270 5 C py
101 1.097296 5 C s 14 -1.069308 1 O s
132 -1.066128 6 N s 196 -1.034568 9 C s
108 -0.850666 5 C pz 134 0.614567 6 N py
68 -0.514767 3 O s 267 -0.468480 12 H s
Vector 48 Occ=0.000000D+00 E=-1.935204D-01
MO Center= -7.8D-01, -5.0D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.193852 6 N s 159 -4.978409 7 N s
162 -1.620697 7 N pz 135 -1.295590 6 N pz
107 -1.124414 5 C py 160 0.970523 7 N px
108 0.918405 5 C pz 133 0.898268 6 N px
105 0.893210 5 C s 161 0.813033 7 N py
Vector 49 Occ=0.000000D+00 E=-1.887002D-01
MO Center= 7.3D-01, 7.8D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.545601 6 N s 159 -5.280562 7 N s
162 -1.837281 7 N pz 135 -1.495946 6 N pz
105 1.150672 5 C s 107 -1.109056 5 C py
14 -1.084620 1 O s 161 0.968712 7 N py
252 0.968851 11 N py 108 0.708404 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.816055D-01
MO Center= -6.7D-02, -1.2D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.372276 6 N s 159 -2.060105 7 N s
105 1.065337 5 C s 253 -1.068916 11 N pz
276 -0.952760 13 H s 250 -0.851792 11 N s
107 -0.843019 5 C py 160 0.773243 7 N px
106 0.713229 5 C px 196 -0.675025 9 C s
Vector 51 Occ=0.000000D+00 E=-1.723864D-01
MO Center= -6.0D-03, 5.6D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.544566 6 N s 108 -2.403740 5 C pz
41 2.239315 2 N s 159 -2.197793 7 N s
68 -1.804946 3 O s 250 -1.551078 11 N s
84 1.028078 4 H s 199 0.983166 9 C pz
161 0.946925 7 N py 44 0.932694 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.595637D-01
MO Center= 4.5D-01, -2.4D-01, -9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.536687 9 C s 198 -1.874585 9 C py
41 -1.346390 2 N s 108 1.245288 5 C pz
14 -1.081049 1 O s 101 -1.041965 5 C s
276 0.963126 13 H s 161 0.867593 7 N py
132 -0.840588 6 N s 43 -0.696769 2 N py
Vector 53 Occ=0.000000D+00 E=-1.571953D-01
MO Center= -3.3D-01, -1.3D+00, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.732582 2 N s 159 3.362840 7 N s
68 -3.093050 3 O s 108 -3.005593 5 C pz
196 -2.894408 9 C s 106 1.982937 5 C px
44 1.883238 2 N pz 14 -1.469770 1 O s
132 -1.342146 6 N s 267 -1.273554 12 H s
Vector 54 Occ=0.000000D+00 E=-1.521864D-01
MO Center= 2.6D-01, 4.5D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.161350 9 C s 108 2.203809 5 C pz
41 -1.916577 2 N s 252 -1.758802 11 N py
106 -1.259510 5 C px 68 1.130781 3 O s
198 1.062119 9 C py 197 -1.053942 9 C px
107 0.904857 5 C py 132 0.806900 6 N s
Vector 55 Occ=0.000000D+00 E=-1.429378D-01
MO Center= -4.8D-01, -2.0D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.011588 2 N pz 41 1.956662 2 N s
68 -1.660740 3 O s 43 -1.382009 2 N py
85 -1.329420 4 H s 105 1.331944 5 C s
199 -1.202578 9 C pz 196 -1.078329 9 C s
276 -1.078751 13 H s 250 1.005151 11 N s
Vector 56 Occ=0.000000D+00 E=-1.284913D-01
MO Center= -4.1D-01, -2.4D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.776386 7 N s 132 3.713794 6 N s
107 2.336570 5 C py 68 -2.115126 3 O s
161 1.976353 7 N py 42 -1.889006 2 N px
196 -1.837996 9 C s 41 1.764048 2 N s
44 1.601400 2 N pz 277 1.493899 13 H s
Vector 57 Occ=0.000000D+00 E=-1.209435D-01
MO Center= -2.3D-01, 8.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.858681 6 N s 176 -1.774284 8 H s
42 1.561939 2 N px 107 1.547789 5 C py
159 -1.490595 7 N s 41 1.439916 2 N s
161 1.355848 7 N py 162 -1.270111 7 N pz
106 -1.142496 5 C px 105 -0.927432 5 C s
Vector 58 Occ=0.000000D+00 E=-1.186062D-01
MO Center= 2.5D-01, -8.3D-01, 6.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.376117 9 C s 250 -3.160593 11 N s
267 -2.940459 12 H s 107 -1.604611 5 C py
85 1.210829 4 H s 252 -1.201589 11 N py
198 -1.113607 9 C py 176 1.056935 8 H s
68 1.027806 3 O s 162 0.974179 7 N pz
Vector 59 Occ=0.000000D+00 E=-1.113671D-01
MO Center= -1.6D-01, 4.6D-01, -7.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.005183 9 C s 105 2.886045 5 C s
250 -2.440597 11 N s 160 -1.777084 7 N px
133 1.547829 6 N px 197 1.546162 9 C px
108 -1.404847 5 C pz 14 1.268898 1 O s
43 1.053677 2 N py 199 -0.985416 9 C pz
Vector 60 Occ=0.000000D+00 E=-1.075931D-01
MO Center= 7.5D-01, 2.1D-01, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.592407 5 C s 196 -6.035823 9 C s
108 -5.234504 5 C pz 132 -4.415121 6 N s
199 -3.488425 9 C pz 106 3.068909 5 C px
43 2.650606 2 N py 159 2.430141 7 N s
14 2.358587 1 O s 267 -2.328713 12 H s
Vector 61 Occ=0.000000D+00 E=-1.037514D-01
MO Center= -1.7D-01, -6.6D-01, 7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.995031 9 C s 159 -5.333434 7 N s
41 -5.163943 2 N s 108 4.671713 5 C pz
132 4.024587 6 N s 199 3.476656 9 C pz
105 -3.099869 5 C s 107 -2.865657 5 C py
267 -2.638100 12 H s 14 2.509971 1 O s
Vector 62 Occ=0.000000D+00 E=-9.920788D-02
MO Center= 6.8D-02, 1.4D+00, -7.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.409743 5 C s 159 4.212463 7 N s
196 -3.477258 9 C s 132 -3.375892 6 N s
199 -2.403074 9 C pz 176 -2.115924 8 H s
43 -1.948649 2 N py 108 -1.853518 5 C pz
250 -1.803909 11 N s 107 1.457570 5 C py
Vector 63 Occ=0.000000D+00 E=-9.114974D-02
MO Center= -1.4D-01, 8.4D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.426922 9 C s 105 -9.116538 5 C s
159 5.959657 7 N s 132 -5.381615 6 N s
107 -4.497313 5 C py 108 4.239345 5 C pz
135 3.651494 6 N pz 199 3.272205 9 C pz
162 3.042120 7 N pz 160 -2.984553 7 N px
Vector 64 Occ=0.000000D+00 E=-8.028892D-02
MO Center= -6.6D-01, -8.3D-01, 6.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.582056 5 C py 196 -4.776217 9 C s
41 4.480514 2 N s 132 4.460543 6 N s
43 -4.009944 2 N py 159 -3.112158 7 N s
162 -2.894300 7 N pz 250 2.809041 11 N s
252 -2.530504 11 N py 108 -2.256731 5 C pz
Vector 65 Occ=0.000000D+00 E=-7.383023D-02
MO Center= -1.4D-01, -1.9D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.786617 7 N s 132 -5.156501 6 N s
196 3.632228 9 C s 108 3.454235 5 C pz
43 3.349428 2 N py 14 2.422841 1 O s
162 2.314288 7 N pz 107 -2.277980 5 C py
106 2.159390 5 C px 133 -2.090003 6 N px
Vector 66 Occ=0.000000D+00 E=-6.348747D-02
MO Center= 5.4D-01, -9.3D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.172177 7 N s 105 -6.979316 5 C s
132 -4.735289 6 N s 135 3.325600 6 N pz
108 2.709072 5 C pz 68 2.580075 3 O s
41 2.502911 2 N s 44 -2.388926 2 N pz
196 2.397407 9 C s 134 -2.370633 6 N py
Vector 67 Occ=0.000000D+00 E=-5.560358D-02
MO Center= 2.1D-01, -3.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.841073 2 N s 159 8.416958 7 N s
196 -7.985260 9 C s 250 7.551960 11 N s
105 -7.326008 5 C s 132 -3.842916 6 N s
68 -3.540921 3 O s 101 -3.063860 5 C s
108 -2.879974 5 C pz 43 2.657430 2 N py
Vector 68 Occ=0.000000D+00 E=-5.101021D-02
MO Center= 3.1D-01, -4.8D-01, -8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.665476 9 C s 105 -7.876927 5 C s
132 -6.986793 6 N s 159 6.616052 7 N s
253 4.894221 11 N pz 44 4.755296 2 N pz
68 -2.906883 3 O s 41 2.804193 2 N s
198 -2.508905 9 C py 252 -2.455166 11 N py
Vector 69 Occ=0.000000D+00 E=-4.525158D-02
MO Center= 4.7D-02, -1.9D-02, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.660254 2 N s 159 -2.907037 7 N s
161 -2.700511 7 N py 44 2.327160 2 N pz
175 2.288094 8 H s 68 -2.240953 3 O s
105 -1.998782 5 C s 250 1.966317 11 N s
251 -1.974175 11 N px 132 -1.852936 6 N s
Vector 70 Occ=0.000000D+00 E=-3.682368D-02
MO Center= -3.2D-01, -1.0D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.159268 5 C s 196 -8.723955 9 C s
41 -4.586984 2 N s 159 3.788859 7 N s
108 -3.386215 5 C pz 253 -2.928192 11 N pz
42 2.296555 2 N px 44 2.261716 2 N pz
101 1.722521 5 C s 198 1.702524 9 C py
Vector 71 Occ=0.000000D+00 E=-3.372945D-02
MO Center= -3.4D-01, -3.1D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.593436 7 N s 132 -11.043470 6 N s
135 5.182113 6 N pz 43 -4.527974 2 N py
134 -4.084239 6 N py 162 3.366132 7 N pz
250 -3.332837 11 N s 44 -2.436616 2 N pz
133 -2.334306 6 N px 68 2.320574 3 O s
Vector 72 Occ=0.000000D+00 E=-2.517217D-02
MO Center= -4.4D-02, -3.2D-01, 5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.147470 2 N s 105 -9.921096 5 C s
196 7.122735 9 C s 250 -6.649242 11 N s
44 -6.236221 2 N pz 42 6.125704 2 N px
132 -5.258976 6 N s 14 -2.966999 1 O s
107 2.470554 5 C py 199 2.430305 9 C pz
Vector 73 Occ=0.000000D+00 E=-2.091608D-02
MO Center= 1.2D-01, -5.0D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.497446 2 N s 108 -9.245249 5 C pz
250 -8.056369 11 N s 196 -5.808969 9 C s
106 5.722803 5 C px 105 4.521541 5 C s
14 -3.991796 1 O s 276 4.006569 13 H s
107 3.952065 5 C py 15 3.929489 1 O px
Vector 74 Occ=0.000000D+00 E=-1.783889D-02
MO Center= 3.2D-01, 2.3D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.011992 2 N s 132 -9.802337 6 N s
108 -6.250533 5 C pz 196 -4.958221 9 C s
198 4.839783 9 C py 252 -4.851938 11 N py
250 4.747400 11 N s 107 4.666426 5 C py
68 -3.912799 3 O s 162 3.904215 7 N pz
Vector 75 Occ=0.000000D+00 E=-1.987044D-03
MO Center= -5.0D-02, -1.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.057802 7 N s 132 7.949201 6 N s
196 7.562746 9 C s 108 5.626097 5 C pz
105 -5.270962 5 C s 162 -5.011221 7 N pz
135 -4.783729 6 N pz 43 3.993018 2 N py
198 -3.879615 9 C py 44 -3.602757 2 N pz
Vector 76 Occ=0.000000D+00 E= 7.359250D-03
MO Center= -3.8D-01, 1.6D-01, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.381683 11 N s 159 -11.567060 7 N s
105 -11.329003 5 C s 108 10.620681 5 C pz
196 8.213628 9 C s 106 -7.968658 5 C px
107 6.202921 5 C py 43 -6.159100 2 N py
14 -5.654654 1 O s 68 4.965880 3 O s
Vector 77 Occ=0.000000D+00 E= 2.419029D-02
MO Center= 1.1D-01, 5.4D-01, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -22.035200 9 C s 41 20.259899 2 N s
132 -18.438971 6 N s 105 16.849047 5 C s
108 -13.105279 5 C pz 159 11.648343 7 N s
107 10.544773 5 C py 106 6.228745 5 C px
199 -5.086558 9 C pz 14 -4.811950 1 O s
Vector 78 Occ=0.000000D+00 E= 3.399221D-02
MO Center= 6.9D-01, 6.0D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.369862 6 N s 159 -14.657304 7 N s
196 9.192895 9 C s 108 7.361436 5 C pz
105 -6.583910 5 C s 135 -4.996776 6 N pz
41 -4.922934 2 N s 197 -3.726023 9 C px
161 2.247601 7 N py 107 -2.210543 5 C py
Vector 79 Occ=0.000000D+00 E= 4.156843D-02
MO Center= 1.7D-01, 3.8D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.768156 7 N s 134 -5.551295 6 N py
252 -4.738685 11 N py 266 -4.752018 12 H s
43 -4.505159 2 N py 107 3.810892 5 C py
132 -3.691051 6 N s 135 3.565418 6 N pz
108 -3.113600 5 C pz 14 -2.646078 1 O s
Vector 80 Occ=0.000000D+00 E= 4.645180D-02
MO Center= -2.5D-01, 6.6D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 37.440584 6 N s 159 -36.844633 7 N s
41 16.936442 2 N s 162 -10.386870 7 N pz
196 -9.440066 9 C s 135 -9.387174 6 N pz
108 -9.115513 5 C pz 105 6.917952 5 C s
14 -5.961713 1 O s 160 5.579120 7 N px
Vector 81 Occ=0.000000D+00 E= 7.073451D-02
MO Center= 1.6D-01, 7.7D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.843794 7 N s 161 -11.517920 7 N py
132 -10.732720 6 N s 41 8.469207 2 N s
252 -8.346928 11 N py 250 -6.708298 11 N s
43 5.312368 2 N py 134 5.052106 6 N py
266 -4.671695 12 H s 223 -4.074027 10 O s
Vector 82 Occ=0.000000D+00 E= 7.675370D-02
MO Center= 4.5D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.437660 6 N s 159 -9.817759 7 N s
250 6.799734 11 N s 162 -6.422961 7 N pz
161 5.333406 7 N py 105 4.613765 5 C s
223 -4.320601 10 O s 196 -4.146971 9 C s
175 -3.711072 8 H s 44 3.171187 2 N pz
Vector 83 Occ=0.000000D+00 E= 8.489876D-02
MO Center= 1.0D+00, -8.5D-02, -1.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.229385 7 N s 132 -23.736603 6 N s
14 -10.765318 1 O s 43 -9.154887 2 N py
135 9.146346 6 N pz 162 7.513346 7 N pz
134 -7.079672 6 N py 223 -5.732898 10 O s
42 4.987070 2 N px 160 -4.987836 7 N px
Vector 84 Occ=0.000000D+00 E= 8.773742D-02
MO Center= 1.1D+00, 5.9D-01, -2.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 31.019549 5 C s 196 -29.663489 9 C s
132 -24.738061 6 N s 159 21.983932 7 N s
108 -12.710140 5 C pz 199 -11.935407 9 C pz
14 9.125246 1 O s 106 7.734399 5 C px
43 6.422234 2 N py 197 5.769065 9 C px
Vector 85 Occ=0.000000D+00 E= 9.320953D-02
MO Center= 5.3D-01, 3.5D-02, -8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.610986 5 C s 196 -11.464835 9 C s
159 7.465002 7 N s 108 -6.009232 5 C pz
132 -5.982080 6 N s 107 5.472349 5 C py
14 4.555138 1 O s 199 -4.257021 9 C pz
266 -3.442222 12 H s 197 3.386760 9 C px
Vector 86 Occ=0.000000D+00 E= 1.065058D-01
MO Center= -5.0D-01, -9.1D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.620082 2 N s 132 -15.569942 6 N s
68 -15.166167 3 O s 159 13.747963 7 N s
14 -12.354347 1 O s 196 -9.859735 9 C s
44 8.550259 2 N pz 108 -7.174117 5 C pz
223 6.129969 10 O s 105 5.916559 5 C s
Vector 87 Occ=0.000000D+00 E= 1.223052D-01
MO Center= 2.0D-01, 1.4D-01, -4.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.292189 11 N py 161 4.305185 7 N py
250 3.922394 11 N s 196 -3.700820 9 C s
68 -3.142322 3 O s 105 2.646809 5 C s
266 2.530249 12 H s 44 2.303415 2 N pz
108 -2.221180 5 C pz 134 -1.882151 6 N py
Vector 88 Occ=0.000000D+00 E= 1.479514D-01
MO Center= -4.8D-01, -5.7D-01, 7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.746130 7 N s 132 -31.712220 6 N s
68 21.545075 3 O s 135 15.724925 6 N pz
41 -14.166378 2 N s 134 -11.412835 6 N py
14 -10.753405 1 O s 162 10.574168 7 N pz
43 -9.183729 2 N py 84 -8.714479 4 H s
Vector 89 Occ=0.000000D+00 E= 1.620473D-01
MO Center= 1.7D-02, 4.3D-01, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -19.571318 7 N s 132 18.014197 6 N s
68 9.428701 3 O s 196 7.658307 9 C s
41 -6.607379 2 N s 105 -5.377028 5 C s
175 5.130254 8 H s 84 -5.020603 4 H s
135 -3.889947 6 N pz 43 -3.563157 2 N py
Vector 90 Occ=0.000000D+00 E= 1.788606D-01
MO Center= -8.8D-01, 5.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.227235 7 N s 132 -51.562105 6 N s
135 24.044599 6 N pz 162 15.728924 7 N pz
134 -14.881996 6 N py 133 -10.012377 6 N px
160 -9.510297 7 N px 70 -6.830326 3 O py
84 -5.883424 4 H s 71 5.583093 3 O pz
Vector 91 Occ=0.000000D+00 E= 2.078037D-01
MO Center= -4.6D-01, -1.1D+00, 9.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.846764 7 N s 132 -20.571786 6 N s
14 10.265763 1 O s 43 10.232309 2 N py
68 -7.619225 3 O s 135 7.631016 6 N pz
162 5.057217 7 N pz 107 -4.767244 5 C py
133 -4.190407 6 N px 250 -4.181101 11 N s
Vector 92 Occ=0.000000D+00 E= 2.132820D-01
MO Center= -4.1D-01, -1.3D+00, 9.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.589414 7 N s 132 -4.810446 6 N s
276 -4.450870 13 H s 68 -2.600826 3 O s
196 2.368804 9 C s 101 2.268372 5 C s
16 -1.766739 1 O py 107 -1.743931 5 C py
162 1.700116 7 N pz 108 1.533697 5 C pz
Vector 93 Occ=0.000000D+00 E= 2.463968D-01
MO Center= -4.4D-01, -4.2D-01, 9.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.981709 2 N s 68 -8.794283 3 O s
196 -8.240958 9 C s 108 -7.919474 5 C pz
132 -7.505228 6 N s 44 7.117220 2 N pz
159 6.702455 7 N s 84 -4.538346 4 H s
107 4.279460 5 C py 105 3.781556 5 C s
Vector 94 Occ=0.000000D+00 E= 2.491243D-01
MO Center= -1.6D-01, -4.9D-01, 3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.858291 7 N s 132 -21.214471 6 N s
196 -14.232852 9 C s 105 11.396833 5 C s
41 10.996267 2 N s 108 -10.887805 5 C pz
135 9.760841 6 N pz 68 -9.371617 3 O s
44 7.873469 2 N pz 250 -6.026323 11 N s
Vector 95 Occ=0.000000D+00 E= 2.568835D-01
MO Center= 5.1D-02, -4.1D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.659663 3 O s 159 13.887033 7 N s
43 -10.998678 2 N py 250 -8.936025 11 N s
14 -8.774374 1 O s 132 -8.276048 6 N s
41 -8.183336 2 N s 135 7.103569 6 N pz
42 7.036382 2 N px 134 -6.692592 6 N py
Vector 96 Occ=0.000000D+00 E= 2.666168D-01
MO Center= -6.4D-02, 7.0D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.725846 11 N s 132 6.644303 6 N s
14 5.470077 1 O s 175 -5.318046 8 H s
44 4.740120 2 N pz 68 -4.572647 3 O s
196 -4.000675 9 C s 42 -3.505716 2 N px
161 3.308335 7 N py 41 -2.950455 2 N s
Vector 97 Occ=0.000000D+00 E= 2.761823D-01
MO Center= 3.7D-01, 4.8D-01, -8.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.725051 7 N s 43 -3.576378 2 N py
14 -3.331053 1 O s 68 3.181352 3 O s
132 -2.785311 6 N s 135 2.533448 6 N pz
42 2.388401 2 N px 175 1.845579 8 H s
161 -1.796157 7 N py 134 -1.694056 6 N py
Vector 98 Occ=0.000000D+00 E= 2.830876D-01
MO Center= 4.5D-01, 5.9D-01, -9.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.685179 11 N s 175 7.792801 8 H s
161 -7.719443 7 N py 266 -6.648520 12 H s
159 -4.520659 7 N s 252 -3.608371 11 N py
198 3.321422 9 C py 105 -3.245715 5 C s
246 3.174417 11 N s 104 2.794439 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.974448D-01
MO Center= 5.2D-01, -2.1D-01, -7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.119006 7 N s 132 5.867005 6 N s
101 2.197299 5 C s 135 -2.091509 6 N pz
192 1.959028 9 C s 162 -1.690578 7 N pz
14 -1.537614 1 O s 196 1.463629 9 C s
253 -1.356282 11 N pz 108 1.341937 5 C pz
Vector 100 Occ=0.000000D+00 E= 3.176804D-01
MO Center= -1.6D-01, 6.8D-02, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.286331 2 N s 196 -10.168978 9 C s
108 -9.626790 5 C pz 105 8.908680 5 C s
132 -5.829028 6 N s 106 5.235054 5 C px
101 -4.844894 5 C s 104 -4.396366 5 C pz
107 4.292713 5 C py 250 -3.945293 11 N s
Vector 101 Occ=0.000000D+00 E= 3.323079D-01
MO Center= 2.2D-01, -1.9D-02, -1.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.302413 2 N s 105 -5.919047 5 C s
132 4.989469 6 N s 14 -4.288823 1 O s
68 -4.303412 3 O s 266 -4.277098 12 H s
103 -3.810559 5 C py 101 3.617237 5 C s
159 -3.628792 7 N s 196 3.408338 9 C s
Vector 102 Occ=0.000000D+00 E= 3.371144D-01
MO Center= 8.5D-02, 7.5D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.027084 2 N s 159 3.519663 7 N s
105 -2.992094 5 C s 104 -2.368428 5 C pz
102 2.187881 5 C px 68 -1.752838 3 O s
250 -1.725146 11 N s 108 -1.713997 5 C pz
134 -1.661892 6 N py 162 1.614943 7 N pz
Vector 103 Occ=0.000000D+00 E= 3.438301D-01
MO Center= -1.3D-01, 3.8D-01, -1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.234757 7 N s 132 -8.054706 6 N s
250 -3.878928 11 N s 135 3.453024 6 N pz
104 -3.048419 5 C pz 102 2.672996 5 C px
42 -2.538208 2 N px 105 -2.472810 5 C s
106 2.260744 5 C px 14 2.207685 1 O s
Vector 104 Occ=0.000000D+00 E= 3.626608D-01
MO Center= 6.5D-02, 3.4D-01, -1.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.238138 2 N s 101 -6.442338 5 C s
159 6.363097 7 N s 108 -6.277378 5 C pz
196 -5.680659 9 C s 250 -5.567727 11 N s
194 -4.378493 9 C py 192 4.302591 9 C s
68 -4.091186 3 O s 253 3.106579 11 N pz
Vector 105 Occ=0.000000D+00 E= 3.845893D-01
MO Center= -4.5D-01, -8.1D-02, 7.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.408812 11 N s 105 5.289155 5 C s
101 4.376540 5 C s 108 -3.262144 5 C pz
246 -2.635551 11 N s 106 2.531841 5 C px
42 -2.423041 2 N px 252 -2.307463 11 N py
266 -2.224496 12 H s 223 2.164085 10 O s
Vector 106 Occ=0.000000D+00 E= 3.885825D-01
MO Center= -2.1D-01, 6.8D-02, 3.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.588064 2 N s 250 -8.320079 11 N s
105 6.793617 5 C s 108 -5.914177 5 C pz
196 -4.767973 9 C s 68 -4.687880 3 O s
14 -4.359029 1 O s 101 4.367770 5 C s
252 -3.697689 11 N py 195 3.467686 9 C pz
Vector 107 Occ=0.000000D+00 E= 3.995526D-01
MO Center= -1.9D-01, -2.2D-02, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.486608 7 N s 43 8.429536 2 N py
196 6.900585 9 C s 14 6.388819 1 O s
105 -5.659629 5 C s 104 -5.428519 5 C pz
101 -4.059294 5 C s 134 4.056500 6 N py
132 4.012645 6 N s 135 -3.991124 6 N pz
Vector 108 Occ=0.000000D+00 E= 4.174713D-01
MO Center= -5.6D-02, 1.4D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.745429 2 N s 105 -5.181916 5 C s
14 -4.402862 1 O s 161 -4.232858 7 N py
252 -4.092374 11 N py 250 -3.741027 11 N s
107 3.690122 5 C py 104 -3.481292 5 C pz
175 3.395473 8 H s 128 -3.162898 6 N s
Vector 109 Occ=0.000000D+00 E= 4.290785D-01
MO Center= 2.5D-01, 4.3D-01, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.503984 6 N s 41 8.995139 2 N s
250 -6.741396 11 N s 252 -6.333458 11 N py
161 -5.764186 7 N py 101 5.140972 5 C s
104 -4.598858 5 C pz 159 4.482766 7 N s
128 -3.885943 6 N s 155 3.842419 7 N s
Vector 110 Occ=0.000000D+00 E= 4.345208D-01
MO Center= -8.2D-02, 2.9D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.306778 7 N s 132 -19.738094 6 N s
105 19.628835 5 C s 196 -14.786796 9 C s
101 10.659259 5 C s 108 -8.967967 5 C pz
135 8.020715 6 N pz 41 -7.429981 2 N s
134 -4.875705 6 N py 106 4.777397 5 C px
Vector 111 Occ=0.000000D+00 E= 4.523528D-01
MO Center= -3.7D-01, 6.8D-01, 3.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.442607 1 O s 42 -2.080040 2 N px
106 2.009234 5 C px 135 -1.869874 6 N pz
133 -1.465783 6 N px 250 -1.383482 11 N s
68 -1.356103 3 O s 252 -1.314969 11 N py
131 1.269525 6 N pz 161 -1.259326 7 N py
Vector 112 Occ=0.000000D+00 E= 4.629646D-01
MO Center= 2.6D-01, 4.1D-01, -7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.166689 9 C s 196 9.908717 9 C s
223 -9.093072 10 O s 105 -6.446143 5 C s
101 6.369366 5 C s 103 5.494715 5 C py
195 -4.959682 9 C pz 219 -4.171707 10 O s
132 -4.073119 6 N s 108 3.532668 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.825227D-01
MO Center= 2.5D-01, -3.0D-01, -4.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.817976 6 N s 159 -13.786542 7 N s
41 -10.247928 2 N s 196 6.781247 9 C s
135 -6.417987 6 N pz 192 5.024235 9 C s
101 4.801111 5 C s 162 -4.593922 7 N pz
252 -4.235517 11 N py 103 -3.968019 5 C py
Vector 114 Occ=0.000000D+00 E= 4.891335D-01
MO Center= -2.0D-01, -2.1D-01, 5.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.211943 6 N s 159 -6.073747 7 N s
41 -4.700598 2 N s 196 2.658957 9 C s
108 2.459341 5 C pz 68 1.977554 3 O s
133 1.898184 6 N px 135 -1.902769 6 N pz
37 1.737480 2 N s 10 -1.550835 1 O s
Vector 115 Occ=0.000000D+00 E= 5.124724D-01
MO Center= -2.2D-01, -9.6D-01, 5.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.695436 2 N s 192 6.464579 9 C s
250 -6.428260 11 N s 14 -5.176696 1 O s
101 4.824554 5 C s 105 4.330191 5 C s
108 -3.339524 5 C pz 132 -2.995872 6 N s
248 -2.946822 11 N py 252 -2.454387 11 N py
Vector 116 Occ=0.000000D+00 E= 5.259705D-01
MO Center= 2.5D-02, 9.4D-01, -6.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.671633 6 N s 159 -15.441275 7 N s
223 -7.506058 10 O s 105 -5.971662 5 C s
162 -4.957255 7 N pz 192 4.724110 9 C s
195 -4.506502 9 C pz 250 4.405037 11 N s
196 4.155280 9 C s 194 4.061199 9 C py
Vector 117 Occ=0.000000D+00 E= 5.347744D-01
MO Center= 5.8D-02, -4.0D-01, -1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.025098 7 N s 132 -8.374544 6 N s
196 -5.453300 9 C s 105 4.964063 5 C s
192 -4.002698 9 C s 41 -3.850544 2 N s
14 3.411142 1 O s 161 -2.920417 7 N py
43 2.900551 2 N py 157 -2.562383 7 N py
Vector 118 Occ=0.000000D+00 E= 5.447966D-01
MO Center= 5.9D-02, 1.5D-01, -2.9D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -7.534262 11 N s 41 7.452511 2 N s
192 6.895648 9 C s 159 -5.404747 7 N s
157 4.165843 7 N py 108 -4.007693 5 C pz
161 3.928168 7 N py 195 3.785796 9 C pz
196 3.627297 9 C s 132 3.379187 6 N s
Vector 119 Occ=0.000000D+00 E= 5.555802D-01
MO Center= 2.9D-01, 3.1D-01, -5.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.177996 9 C s 102 1.168148 5 C px
247 -1.156322 11 N px 250 -1.111704 11 N s
10 0.917089 1 O s 108 -0.915810 5 C pz
41 0.910677 2 N s 159 -0.876769 7 N s
105 -0.856533 5 C s 14 -0.839199 1 O s
Vector 120 Occ=0.000000D+00 E= 5.807378D-01
MO Center= 1.5D-01, -6.9D-01, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.450363 6 N s 159 -10.377553 7 N s
101 -4.482645 5 C s 155 4.375896 7 N s
41 3.221632 2 N s 246 3.201760 11 N s
37 3.176139 2 N s 162 -3.064773 7 N pz
135 -2.797627 6 N pz 250 -2.220573 11 N s
Vector 121 Occ=0.000000D+00 E= 5.821306D-01
MO Center= 1.2D-01, -3.0D-01, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.122618 7 N s 132 -10.513722 6 N s
37 -3.395544 2 N s 135 3.408576 6 N pz
196 -3.324396 9 C s 155 -3.223606 7 N s
162 3.135866 7 N pz 101 3.101938 5 C s
223 2.794952 10 O s 250 2.553156 11 N s
Vector 122 Occ=0.000000D+00 E= 6.220789D-01
MO Center= 1.5D-01, -2.6D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.722021 6 N s 105 7.214320 5 C s
196 -6.406621 9 C s 246 5.159329 11 N s
250 4.463000 11 N s 192 -4.173908 9 C s
104 4.043754 5 C pz 101 3.651485 5 C s
41 -3.177176 2 N s 44 3.073241 2 N pz
Vector 123 Occ=0.000000D+00 E= 6.457987D-01
MO Center= -2.8D-01, 3.8D-01, 4.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.779352 6 N s 159 -8.871550 7 N s
68 -8.343710 3 O s 103 -5.792978 5 C py
43 5.741990 2 N py 161 -5.514860 7 N py
250 -5.036955 11 N s 135 -4.474260 6 N pz
252 -4.355556 11 N py 14 4.301083 1 O s
Vector 124 Occ=0.000000D+00 E= 6.591314D-01
MO Center= 7.5D-02, 2.8D-01, -2.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.072371 2 N s 132 -4.917473 6 N s
250 -4.643003 11 N s 159 4.461335 7 N s
103 4.285023 5 C py 248 -4.292997 11 N py
252 -4.232559 11 N py 266 -3.797060 12 H s
155 -3.672252 7 N s 68 -3.363885 3 O s
Vector 125 Occ=0.000000D+00 E= 6.801610D-01
MO Center= 2.5D-01, 5.2D-02, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.122051 6 N s 159 -9.172559 7 N s
41 -5.534110 2 N s 196 5.090394 9 C s
192 4.828277 9 C s 101 -3.572259 5 C s
128 3.077530 6 N s 108 2.804707 5 C pz
161 2.815177 7 N py 105 -2.691365 5 C s
Vector 126 Occ=0.000000D+00 E= 6.932708D-01
MO Center= -7.3D-02, 8.0D-02, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.749503 6 N s 159 -6.996207 7 N s
196 6.041436 9 C s 105 -4.081737 5 C s
192 3.828212 9 C s 250 -3.265851 11 N s
41 -2.600066 2 N s 107 -2.603155 5 C py
246 -2.473807 11 N s 155 -2.325957 7 N s
Vector 127 Occ=0.000000D+00 E= 7.018141D-01
MO Center= 2.0D-01, -2.6D-02, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -8.021079 11 N s 196 7.465018 9 C s
101 6.258057 5 C s 105 -4.965365 5 C s
161 4.246584 7 N py 41 -3.886500 2 N s
175 -3.687676 8 H s 108 3.374606 5 C pz
104 -2.929426 5 C pz 199 2.532315 9 C pz
Vector 128 Occ=0.000000D+00 E= 7.108007D-01
MO Center= -7.4D-01, -1.0D-01, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.376546 7 N s 132 12.142519 6 N s
135 -4.032108 6 N pz 14 3.855437 1 O s
68 -3.811226 3 O s 39 3.308374 2 N py
103 -3.082736 5 C py 41 2.797162 2 N s
192 -2.756278 9 C s 101 -2.705281 5 C s
Vector 129 Occ=0.000000D+00 E= 7.181025D-01
MO Center= -5.5D-01, -3.4D-01, 1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.018335 1 O s 159 -6.946685 7 N s
192 -5.230049 9 C s 132 4.313811 6 N s
39 4.153573 2 N py 43 4.016028 2 N py
196 -3.776510 9 C s 68 -3.274909 3 O s
195 -3.280673 9 C pz 246 3.249874 11 N s
Vector 130 Occ=0.000000D+00 E= 7.377801D-01
MO Center= 2.3D-01, -4.4D-01, 1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.438342 7 N s 132 -7.008117 6 N s
161 -5.230531 7 N py 250 -4.440604 11 N s
101 3.340665 5 C s 107 -3.344016 5 C py
155 -3.235719 7 N s 162 3.109240 7 N pz
175 2.624381 8 H s 41 -2.500259 2 N s
Vector 131 Occ=0.000000D+00 E= 7.630552D-01
MO Center= -4.0D-01, 4.9D-02, 6.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.675976 7 N s 132 -12.700344 6 N s
135 5.118239 6 N pz 101 4.031004 5 C s
162 4.008951 7 N pz 134 -3.553368 6 N py
37 2.914594 2 N s 64 -2.822093 3 O s
160 -2.410795 7 N px 14 -2.303343 1 O s
Vector 132 Occ=0.000000D+00 E= 7.730795D-01
MO Center= 1.7D-01, 2.8D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.113767 3 O s 132 4.805235 6 N s
159 -4.016658 7 N s 101 -3.219080 5 C s
14 -2.934808 1 O s 44 -2.464626 2 N pz
196 2.047108 9 C s 105 -2.028932 5 C s
192 1.885026 9 C s 42 1.849288 2 N px
Vector 133 Occ=0.000000D+00 E= 7.891510D-01
MO Center= -1.3D-01, -3.8D-01, 3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.779561 2 N s 196 -3.678557 9 C s
132 -3.275978 6 N s 192 -3.001739 9 C s
103 2.949597 5 C py 246 2.914310 11 N s
134 2.882622 6 N py 39 -2.831047 2 N py
161 -2.704692 7 N py 105 2.592053 5 C s
Vector 134 Occ=0.000000D+00 E= 8.020719D-01
MO Center= 8.5D-01, 3.9D-01, -1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.510097 7 N s 132 -9.053127 6 N s
135 4.342963 6 N pz 162 2.555915 7 N pz
160 -1.978430 7 N px 14 1.968151 1 O s
134 -1.974120 6 N py 39 1.773323 2 N py
192 -1.722808 9 C s 70 -1.592695 3 O py
Vector 135 Occ=0.000000D+00 E= 8.240236D-01
MO Center= 9.9D-01, 2.9D-01, -1.5D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.595842 7 N s 132 11.881289 6 N s
192 8.519282 9 C s 41 6.226106 2 N s
135 -5.111504 6 N pz 223 -4.056077 10 O s
162 -3.700186 7 N pz 219 -3.594465 10 O s
105 3.569773 5 C s 108 -2.825346 5 C pz
Vector 136 Occ=0.000000D+00 E= 8.263919D-01
MO Center= 7.9D-01, 6.1D-01, -1.7D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.408532 6 N s 159 -15.353984 7 N s
105 -7.896914 5 C s 196 7.016220 9 C s
192 -6.727338 9 C s 37 -4.525812 2 N s
223 4.516622 10 O s 135 -4.488430 6 N pz
101 4.340590 5 C s 199 4.188496 9 C pz
Vector 137 Occ=0.000000D+00 E= 8.478287D-01
MO Center= 4.7D-02, -3.6D-01, 2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.074439 3 O s 132 -4.962406 6 N s
101 -3.784868 5 C s 159 3.630292 7 N s
14 -2.724971 1 O s 38 2.705980 2 N px
155 -2.488537 7 N s 44 -2.440510 2 N pz
12 -2.232625 1 O py 102 -2.232040 5 C px
Vector 138 Occ=0.000000D+00 E= 8.583521D-01
MO Center= -5.2D-02, 1.9D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.171819 7 N s 132 -12.925511 6 N s
101 -6.027949 5 C s 135 4.919971 6 N pz
44 -3.203184 2 N pz 162 3.166304 7 N pz
68 2.818164 3 O s 246 2.790390 11 N s
70 -2.726424 3 O py 37 2.575458 2 N s
Vector 139 Occ=0.000000D+00 E= 8.684683D-01
MO Center= 4.8D-01, 3.8D-01, -9.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.230610 7 N s 132 -12.264444 6 N s
135 5.645747 6 N pz 162 4.225437 7 N pz
68 4.043889 3 O s 41 -3.656355 2 N s
134 -3.397565 6 N py 14 3.006274 1 O s
250 -3.014956 11 N s 44 -2.823902 2 N pz
Vector 140 Occ=0.000000D+00 E= 8.867244D-01
MO Center= 1.2D-01, -1.7D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.552850 2 N s 105 -6.928356 5 C s
101 -6.891640 5 C s 246 6.399093 11 N s
68 -5.035978 3 O s 155 5.007897 7 N s
196 4.674661 9 C s 250 4.265881 11 N s
195 -3.912464 9 C pz 192 -3.678069 9 C s
Vector 141 Occ=0.000000D+00 E= 9.181908D-01
MO Center= -4.7D-02, 6.1D-01, -2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.619042 6 N s 159 -9.547545 7 N s
128 -7.311583 6 N s 41 -6.948377 2 N s
196 6.519849 9 C s 155 6.000645 7 N s
103 5.954839 5 C py 101 5.553387 5 C s
68 5.279951 3 O s 105 -5.031651 5 C s
Vector 142 Occ=0.000000D+00 E= 9.362572D-01
MO Center= -1.6D-01, -7.8D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.041072 5 C s 104 -4.698131 5 C pz
159 -4.293486 7 N s 250 -3.937596 11 N s
249 -3.733432 11 N pz 246 -3.503633 11 N s
43 3.185557 2 N py 14 2.863942 1 O s
102 2.743207 5 C px 247 2.657573 11 N px
Vector 143 Occ=0.000000D+00 E= 9.774118D-01
MO Center= -2.6D-01, -2.7D-01, 3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.549079 2 N s 104 -5.557816 5 C pz
41 4.555943 2 N s 246 -3.963535 11 N s
102 3.342808 5 C px 250 -3.323100 11 N s
192 3.006475 9 C s 196 2.734375 9 C s
132 -2.605938 6 N s 135 2.508618 6 N pz
Vector 144 Occ=0.000000D+00 E= 9.971791D-01
MO Center= 2.6D-01, -3.4D-01, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.522732 9 C s 101 9.134730 5 C s
249 -6.070811 11 N pz 41 -4.869515 2 N s
194 4.121590 9 C py 37 -3.641032 2 N s
246 3.253509 11 N s 248 3.214645 11 N py
195 -2.990509 9 C pz 247 2.972337 11 N px
Vector 145 Occ=0.000000D+00 E= 1.019547D+00
MO Center= -1.2D-02, 2.2D-01, 2.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.869289 6 N s 194 -4.326926 9 C py
158 -3.831130 7 N pz 159 -3.409321 7 N s
161 -3.360146 7 N py 84 3.231152 4 H s
134 3.116955 6 N py 135 -2.833480 6 N pz
155 -2.818839 7 N s 132 2.692455 6 N s
Vector 146 Occ=0.000000D+00 E= 1.033628D+00
MO Center= -3.8D-02, -1.8D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.843468 2 N s 132 -3.579987 6 N s
159 3.413180 7 N s 252 -3.126224 11 N py
161 -2.812749 7 N py 104 -2.636367 5 C pz
175 2.422992 8 H s 266 -2.312575 12 H s
246 -2.225540 11 N s 37 1.871891 2 N s
Vector 147 Occ=0.000000D+00 E= 1.045784D+00
MO Center= -8.5D-02, -1.7D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.833052 6 N s 104 3.272682 5 C pz
249 3.149169 11 N pz 158 -2.892927 7 N pz
159 2.827026 7 N s 194 -2.829567 9 C py
84 -2.411769 4 H s 37 -2.351913 2 N s
155 -2.278316 7 N s 131 -1.904915 6 N pz
Vector 148 Occ=0.000000D+00 E= 1.052573D+00
MO Center= 1.2D-01, 6.2D-01, -3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.370000 7 N s 132 -8.123708 6 N s
128 7.518838 6 N s 192 -6.647479 9 C s
158 -6.282339 7 N pz 156 3.911344 7 N px
246 -3.920193 11 N s 194 -3.713411 9 C py
250 -3.400518 11 N s 266 3.086414 12 H s
Vector 149 Occ=0.000000D+00 E= 1.075654D+00
MO Center= -8.9D-02, -3.0D-01, 5.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.153163 5 C s 159 8.124634 7 N s
132 -6.939658 6 N s 37 -6.437757 2 N s
84 -4.326064 4 H s 41 -4.145312 2 N s
68 4.140112 3 O s 196 -4.156071 9 C s
192 -4.098269 9 C s 105 3.984475 5 C s
Vector 150 Occ=0.000000D+00 E= 1.086758D+00
MO Center= 1.3D-01, 2.5D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.744092 7 N s 101 7.030291 5 C s
105 6.328640 5 C s 132 -6.237391 6 N s
250 -5.740276 11 N s 246 -5.412411 11 N s
196 -5.020264 9 C s 108 -4.276146 5 C pz
84 -3.843524 4 H s 135 3.857377 6 N pz
Vector 151 Occ=0.000000D+00 E= 1.149036D+00
MO Center= -4.0D-02, -2.0D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.839888 6 N s 159 -8.214558 7 N s
155 3.917133 7 N s 14 3.865197 1 O s
135 -3.602101 6 N pz 192 3.303851 9 C s
162 -3.189767 7 N pz 41 -2.952193 2 N s
175 -2.847572 8 H s 248 -2.812319 11 N py
Vector 152 Occ=0.000000D+00 E= 1.165284D+00
MO Center= -7.9D-03, 4.2D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.895181 3 O s 101 -2.407898 5 C s
194 -2.221425 9 C py 248 -2.214131 11 N py
103 2.074551 5 C py 14 -1.984298 1 O s
43 -1.747220 2 N py 250 -1.706689 11 N s
249 1.683066 11 N pz 41 1.592425 2 N s
Vector 153 Occ=0.000000D+00 E= 1.182903D+00
MO Center= 2.6D-01, 6.2D-01, -5.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.598733 3 O s 14 -3.972865 1 O s
175 3.428252 8 H s 103 3.211331 5 C py
249 3.177528 11 N pz 101 -3.049207 5 C s
194 -2.943975 9 C py 157 -2.754382 7 N py
219 2.688430 10 O s 161 -2.617814 7 N py
Vector 154 Occ=0.000000D+00 E= 1.237332D+00
MO Center= 4.3D-02, -8.5D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.794397 2 N s 14 -8.771805 1 O s
159 8.457166 7 N s 68 -7.689977 3 O s
132 -7.404415 6 N s 108 -5.019763 5 C pz
196 -4.357130 9 C s 252 -4.073721 11 N py
266 -4.055238 12 H s 10 3.821904 1 O s
Vector 155 Occ=0.000000D+00 E= 1.245094D+00
MO Center= 5.2D-02, 3.3D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.220493 2 N s 68 -5.997130 3 O s
14 -2.985045 1 O s 132 -2.755377 6 N s
196 -2.763686 9 C s 108 -2.736522 5 C pz
159 2.730801 7 N s 44 2.414522 2 N pz
64 1.872875 3 O s 10 1.508759 1 O s
Vector 156 Occ=0.000000D+00 E= 1.270866D+00
MO Center= 6.5D-02, 1.5D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.851464 9 C s 157 3.917327 7 N py
101 3.425025 5 C s 14 -3.181552 1 O s
43 -2.965304 2 N py 161 2.926234 7 N py
39 -2.852735 2 N py 155 -2.835755 7 N s
175 -2.783525 8 H s 37 -2.699147 2 N s
Vector 157 Occ=0.000000D+00 E= 1.302244D+00
MO Center= -2.6D-01, 7.6D-02, 5.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.743557 3 O s 14 -7.786734 1 O s
43 -5.656704 2 N py 192 5.477669 9 C s
64 -4.334025 3 O s 42 4.128556 2 N px
44 -4.015421 2 N pz 155 -3.479992 7 N s
41 -3.306957 2 N s 37 3.023722 2 N s
Vector 158 Occ=0.000000D+00 E= 1.305760D+00
MO Center= 1.3D-01, -5.5D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.412114 9 C s 219 -4.459490 10 O s
14 4.431725 1 O s 132 4.117771 6 N s
246 -3.767466 11 N s 43 3.743415 2 N py
159 -3.750366 7 N s 248 -2.699142 11 N py
252 -2.443901 11 N py 68 -2.416111 3 O s
Vector 159 Occ=0.000000D+00 E= 1.321672D+00
MO Center= 5.6D-03, -1.7D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.297482 5 C s 196 -6.187098 9 C s
14 5.890875 1 O s 159 5.019085 7 N s
104 4.783839 5 C pz 132 -3.853726 6 N s
41 -3.675230 2 N s 68 -3.682295 3 O s
246 3.475596 11 N s 192 -2.702089 9 C s
Vector 160 Occ=0.000000D+00 E= 1.345209D+00
MO Center= -2.5D-01, -2.4D-01, 6.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.690978 2 N s 101 -5.705592 5 C s
40 -4.761131 2 N pz 132 -4.671826 6 N s
103 4.618966 5 C py 104 -4.390698 5 C pz
41 4.135501 2 N s 159 3.917202 7 N s
157 2.468388 7 N py 14 2.437533 1 O s
Vector 161 Occ=0.000000D+00 E= 1.345948D+00
MO Center= -2.2D-01, 2.4D-01, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -5.680597 6 N s 159 5.464919 7 N s
103 5.301526 5 C py 37 5.208160 2 N s
192 4.585115 9 C s 104 -4.525289 5 C pz
40 -3.982009 2 N pz 135 3.131284 6 N pz
155 -2.898149 7 N s 101 -2.769445 5 C s
Vector 162 Occ=0.000000D+00 E= 1.361578D+00
MO Center= -2.3D-01, -2.2D-01, 5.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.635912 2 N s 41 5.526389 2 N s
159 -5.167191 7 N s 132 4.926553 6 N s
101 -4.368554 5 C s 104 -4.146356 5 C pz
246 -3.714965 11 N s 105 -3.364965 5 C s
14 -3.000771 1 O s 192 2.853124 9 C s
Vector 163 Occ=0.000000D+00 E= 1.372975D+00
MO Center= -3.8D-01, -5.0D-01, 9.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.971227 3 O s 132 5.722363 6 N s
159 -5.612205 7 N s 14 -5.543421 1 O s
43 -5.283356 2 N py 105 -4.735222 5 C s
44 -4.609849 2 N pz 196 4.429242 9 C s
64 -4.148007 3 O s 195 -3.879767 9 C pz
Vector 164 Occ=0.000000D+00 E= 1.397018D+00
MO Center= 3.5D-01, 2.7D-01, -6.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.191493 9 C s 219 -7.834054 10 O s
128 -6.763776 6 N s 195 -5.331698 9 C pz
41 4.384523 2 N s 132 4.118669 6 N s
223 -4.094272 10 O s 105 -4.054926 5 C s
158 3.718236 7 N pz 157 -3.397992 7 N py
Vector 165 Occ=0.000000D+00 E= 1.406538D+00
MO Center= 2.5D-01, 1.2D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.714452 5 C s 37 -6.092276 2 N s
246 -5.338119 11 N s 128 -4.935877 6 N s
159 4.631048 7 N s 105 4.402283 5 C s
250 -4.293372 11 N s 132 -4.226533 6 N s
249 -3.646535 11 N pz 40 3.532759 2 N pz
Vector 166 Occ=0.000000D+00 E= 1.460462D+00
MO Center= -2.5D-01, -1.4D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.823367 2 N s 101 -9.334765 5 C s
104 -6.601170 5 C pz 39 4.692530 2 N py
132 4.448366 6 N s 102 3.930446 5 C px
128 3.940151 6 N s 14 3.821764 1 O s
159 -3.546584 7 N s 105 -3.084832 5 C s
Vector 167 Occ=0.000000D+00 E= 1.510330D+00
MO Center= 5.0D-01, 3.7D-01, -9.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.513282 6 N s 195 2.460207 9 C pz
41 2.364847 2 N s 103 2.206189 5 C py
248 -2.193901 11 N py 132 -2.167988 6 N s
105 2.092247 5 C s 196 -2.073677 9 C s
68 -1.971815 3 O s 219 1.728494 10 O s
Vector 168 Occ=0.000000D+00 E= 1.530600D+00
MO Center= 8.0D-02, 2.1D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.564988 6 N s 155 -7.245537 7 N s
37 -6.713034 2 N s 41 -6.407308 2 N s
246 -5.120812 11 N s 159 4.765087 7 N s
265 4.617559 12 H s 101 4.286135 5 C s
131 -4.274696 6 N pz 104 3.979848 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.602272D+00
MO Center= -1.1D-01, 6.0D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.944418 5 C s 246 -7.957760 11 N s
128 -7.907624 6 N s 192 6.248399 9 C s
41 -4.415744 2 N s 37 -3.556638 2 N s
130 3.098735 6 N py 103 3.076637 5 C py
132 -2.776049 6 N s 219 -2.611106 10 O s
Vector 170 Occ=0.000000D+00 E= 1.622573D+00
MO Center= 1.7D-01, 2.4D-01, -3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.801468 6 N s 159 -12.368030 7 N s
246 -10.074474 11 N s 192 8.845300 9 C s
103 -5.406250 5 C py 101 4.937187 5 C s
195 3.877271 9 C pz 135 -3.604613 6 N pz
130 -3.474527 6 N py 37 -3.293398 2 N s
Vector 171 Occ=0.000000D+00 E= 1.636638D+00
MO Center= -3.2D-01, -4.4D-01, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.704868 6 N s 246 -5.398231 11 N s
155 -5.052345 7 N s 192 4.403300 9 C s
103 -4.005847 5 C py 37 -3.880238 2 N s
195 3.693391 9 C pz 105 3.262347 5 C s
101 2.713174 5 C s 196 -2.546511 9 C s
Vector 172 Occ=0.000000D+00 E= 1.646849D+00
MO Center= 4.2D-02, 7.5D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.266012 7 N s 159 -14.508571 7 N s
128 -13.269275 6 N s 132 11.205912 6 N s
131 5.856421 6 N pz 195 -5.568494 9 C pz
158 4.724912 7 N pz 135 -4.643408 6 N pz
162 -4.097864 7 N pz 250 3.884846 11 N s
Vector 173 Occ=0.000000D+00 E= 1.662800D+00
MO Center= 2.2D-01, -6.0D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.009014 11 N s 192 -5.745897 9 C s
250 4.485925 11 N s 105 -3.242479 5 C s
104 3.172866 5 C pz 195 -3.039968 9 C pz
108 2.749758 5 C pz 157 -2.665394 7 N py
196 2.625976 9 C s 41 -2.522363 2 N s
Vector 174 Occ=0.000000D+00 E= 1.739609D+00
MO Center= 1.2D-01, 5.7D-01, -4.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.514368 11 N s 192 -4.987748 9 C s
196 -4.459849 9 C s 174 3.931188 8 H s
161 -3.738467 7 N py 155 -3.691947 7 N s
41 3.507564 2 N s 195 -3.440973 9 C pz
101 -3.232492 5 C s 157 -3.237123 7 N py
Vector 175 Occ=0.000000D+00 E= 1.766499D+00
MO Center= -2.4D-01, -7.9D-01, 9.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.808232 2 N s 10 3.699922 1 O s
132 -3.679259 6 N s 275 -3.263517 13 H s
159 2.427013 7 N s 11 -2.398452 1 O px
174 -2.069352 8 H s 107 2.022378 5 C py
108 -1.949296 5 C pz 83 1.928637 4 H s
Vector 176 Occ=0.000000D+00 E= 1.780793D+00
MO Center= 9.8D-01, 6.7D-01, -1.9D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.494506 9 C d 0 220 1.239779 10 O px
275 1.106109 13 H s 10 -1.016368 1 O s
132 0.977533 6 N s 234 0.940207 10 O d 0
41 -0.908948 2 N s 192 0.898875 9 C s
222 0.713059 10 O pz 208 -0.630288 9 C d 1
Vector 177 Occ=0.000000D+00 E= 1.849573D+00
MO Center= 1.6D-01, 1.6D-01, -4.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.195699 2 N s 103 4.666819 5 C py
155 3.993032 7 N s 174 -3.654614 8 H s
104 -3.498348 5 C pz 128 -3.414706 6 N s
37 3.357613 2 N s 40 -2.606234 2 N pz
159 -2.151076 7 N s 108 -2.136424 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.879329D+00
MO Center= -3.4D-02, -2.6D-01, 3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.453194 5 C s 250 -4.422280 11 N s
105 4.310135 5 C s 128 -4.110140 6 N s
265 -3.868227 12 H s 41 -3.004735 2 N s
83 -2.814196 4 H s 195 2.677955 9 C pz
158 2.452754 7 N pz 248 -2.308901 11 N py
Vector 179 Occ=0.000000D+00 E= 1.905391D+00
MO Center= -1.6D-01, -8.7D-01, 6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.974002 13 H s 10 -4.137790 1 O s
246 -3.819499 11 N s 37 2.836855 2 N s
265 2.711407 12 H s 174 -2.615287 8 H s
11 2.237148 1 O px 103 2.025879 5 C py
155 1.981512 7 N s 157 1.834457 7 N py
Vector 180 Occ=0.000000D+00 E= 1.947843D+00
MO Center= -5.4D-01, -7.1D-01, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.455638 3 O s 83 -5.686536 4 H s
39 -4.373358 2 N py 41 -4.270499 2 N s
104 4.174683 5 C pz 250 3.668540 11 N s
132 -3.274836 6 N s 66 -3.024876 3 O py
10 -2.915629 1 O s 12 -2.842887 1 O py
Vector 181 Occ=0.000000D+00 E= 2.017749D+00
MO Center= -3.9D-01, -1.1D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.115319 1 O s 37 -5.605404 2 N s
132 -5.074505 6 N s 159 5.043471 7 N s
39 4.506689 2 N py 83 -4.091959 4 H s
64 3.448035 3 O s 41 2.622681 2 N s
196 -2.562734 9 C s 12 2.359514 1 O py
Vector 182 Occ=0.000000D+00 E= 2.050121D+00
MO Center= -7.6D-01, -4.8D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.292363 3 O s 132 -5.134655 6 N s
37 -4.884338 2 N s 159 4.598323 7 N s
41 3.586313 2 N s 128 -3.380438 6 N s
40 -3.296127 2 N pz 103 3.090672 5 C py
39 -2.851890 2 N py 246 2.721847 11 N s
Vector 183 Occ=0.000000D+00 E= 2.132749D+00
MO Center= -1.3D-01, -6.4D-01, 5.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.266293 2 N s 64 -4.019426 3 O s
132 -3.532323 6 N s 159 3.457900 7 N s
101 -3.183359 5 C s 41 -3.014710 2 N s
83 2.426139 4 H s 10 -2.368923 1 O s
66 2.066817 3 O py 12 -1.877960 1 O py
Vector 184 Occ=0.000000D+00 E= 2.189729D+00
MO Center= 5.7D-01, 2.2D-01, -9.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -3.786003 2 N s 37 3.468639 2 N s
159 2.720953 7 N s 64 -2.483652 3 O s
206 1.976814 9 C d -1 221 1.639444 10 O py
14 1.594001 1 O s 66 1.443204 3 O py
107 -1.226930 5 C py 68 1.215718 3 O s
Vector 185 Occ=0.000000D+00 E= 2.226212D+00
MO Center= -4.2D-01, -3.5D-01, 9.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.255373 9 C s 41 -4.176772 2 N s
37 3.831029 2 N s 68 3.372596 3 O s
155 3.330628 7 N s 219 -3.230811 10 O s
105 -2.871163 5 C s 195 -2.606116 9 C pz
64 -2.455936 3 O s 108 2.445363 5 C pz
Vector 186 Occ=0.000000D+00 E= 2.283367D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.640225 10 O s 192 9.494039 9 C s
195 -4.834947 9 C pz 222 -4.642259 10 O pz
223 -4.554411 10 O s 159 -4.333415 7 N s
132 3.429894 6 N s 104 -3.238585 5 C pz
128 -3.153927 6 N s 193 2.673866 9 C px
Vector 187 Occ=0.000000D+00 E= 2.354195D+00
MO Center= -2.4D-01, -9.3D-01, 6.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.013275 2 N s 14 1.994506 1 O s
43 1.834611 2 N py 101 1.755683 5 C s
37 -1.506637 2 N s 192 -1.373453 9 C s
98 1.109534 5 C px 39 -1.091761 2 N py
250 1.082594 11 N s 276 1.034313 13 H s
Vector 188 Occ=0.000000D+00 E= 2.404035D+00
MO Center= 4.3D-01, -4.1D-02, -8.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.102128 1 O s 43 1.961674 2 N py
192 -1.422808 9 C s 189 -1.350062 9 C px
276 1.276634 13 H s 68 -1.233358 3 O s
42 -1.122025 2 N px 250 1.080731 11 N s
41 -0.915456 2 N s 185 0.912049 9 C px
Vector 189 Occ=0.000000D+00 E= 2.428480D+00
MO Center= -1.0D+00, -5.9D-01, 2.2D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.096402 2 N s 68 -5.446946 3 O s
108 -4.116452 5 C pz 44 2.609019 2 N pz
196 -2.594878 9 C s 250 -2.315253 11 N s
128 2.277599 6 N s 104 -2.112262 5 C pz
106 1.985489 5 C px 39 1.825980 2 N py
Vector 190 Occ=0.000000D+00 E= 2.466061D+00
MO Center= -2.5D-02, -6.5D-01, 2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.985754 2 N s 14 -2.555928 1 O s
250 -1.325345 11 N s 159 1.265975 7 N s
275 1.215549 13 H s 98 1.157106 5 C px
43 -1.085544 2 N py 192 1.062008 9 C s
44 1.054390 2 N pz 108 -0.937776 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.600407D+00
MO Center= 4.0D-01, 6.4D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.363841 12 H s 248 4.043560 11 N py
101 -3.832435 5 C s 174 -3.757274 8 H s
105 -3.687426 5 C s 157 3.562613 7 N py
159 -3.440826 7 N s 132 3.307567 6 N s
250 2.590442 11 N s 196 2.061034 9 C s
Vector 192 Occ=0.000000D+00 E= 2.774923D+00
MO Center= 2.6D-01, 9.0D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.135786 7 N s 132 -8.104530 6 N s
250 6.466064 11 N s 192 -5.788099 9 C s
246 4.801579 11 N s 174 4.488243 8 H s
157 -4.296204 7 N py 41 -3.466787 2 N s
248 3.290394 11 N py 101 -3.092611 5 C s
Vector 193 Occ=0.000000D+00 E= 2.836373D+00
MO Center= 4.0D-01, 3.2D-01, -8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.793844 3 O s 43 -0.680131 2 N py
105 -0.665962 5 C s 200 -0.660916 9 C d -2
132 0.655728 6 N s 14 -0.620053 1 O s
196 0.593592 9 C s 42 0.586050 2 N px
275 -0.544632 13 H s 128 0.517802 6 N s
Vector 194 Occ=0.000000D+00 E= 2.850358D+00
MO Center= 2.4D-01, 1.6D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.553138 7 N s 37 1.153084 2 N s
101 -1.106559 5 C s 132 -0.877335 6 N s
246 0.827276 11 N s 192 -0.670940 9 C s
155 -0.655928 7 N s 10 -0.626136 1 O s
116 -0.544192 5 C d 0 128 0.538819 6 N s
Vector 195 Occ=0.000000D+00 E= 2.883127D+00
MO Center= 5.2D-01, 5.0D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.609672 11 N s 246 -3.209984 11 N s
192 3.092231 9 C s 159 -2.654308 7 N s
155 2.461285 7 N s 128 -2.298134 6 N s
219 -2.254533 10 O s 132 2.177069 6 N s
105 -1.968643 5 C s 196 1.789355 9 C s
Vector 196 Occ=0.000000D+00 E= 2.908722D+00
MO Center= 3.2D-01, 1.4D-01, -6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.097302 7 N s 132 -1.801641 6 N s
246 1.495244 11 N s 192 -1.391705 9 C s
68 -0.768692 3 O s 196 -0.733534 9 C s
43 0.699079 2 N py 275 0.695432 13 H s
219 0.679076 10 O s 265 -0.651041 12 H s
Vector 197 Occ=0.000000D+00 E= 2.940663D+00
MO Center= 2.7D-01, 9.6D-03, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.152395 5 C s 128 -2.769672 6 N s
37 -2.317276 2 N s 155 2.224174 7 N s
246 -2.144668 11 N s 41 2.049363 2 N s
250 1.883765 11 N s 105 -1.854070 5 C s
223 -1.587235 10 O s 159 -1.477838 7 N s
Vector 198 Occ=0.000000D+00 E= 3.010520D+00
MO Center= 5.1D-01, 4.1D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.400420 7 N s 128 -1.137249 6 N s
202 -0.691194 9 C d 0 207 0.678805 9 C d 0
40 -0.662080 2 N pz 190 -0.660704 9 C py
103 0.643313 5 C py 130 0.644949 6 N py
132 -0.628277 6 N s 249 0.557030 11 N pz
Vector 199 Occ=0.000000D+00 E= 3.016053D+00
MO Center= 3.0D-01, 6.0D-01, -7.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.669240 7 N s 128 -4.164905 6 N s
103 3.180582 5 C py 37 2.371916 2 N s
132 -2.083382 6 N s 130 1.969440 6 N py
190 -1.862342 9 C py 249 1.862964 11 N pz
99 1.705758 5 C py 40 -1.514865 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.081158D+00
MO Center= 5.1D-01, 4.2D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.297787 11 N s 159 -1.938698 7 N s
194 1.760862 9 C py 157 1.661111 7 N py
206 1.652115 9 C d -1 41 -1.453434 2 N s
161 1.451230 7 N py 198 1.268340 9 C py
101 -1.130308 5 C s 265 1.091782 12 H s
Vector 201 Occ=0.000000D+00 E= 3.118730D+00
MO Center= 2.3D-01, -1.6D-02, -3.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.269910 6 N s 159 -3.622203 7 N s
128 2.978123 6 N s 101 -2.690536 5 C s
68 -2.318607 3 O s 37 -2.285609 2 N s
41 2.135282 2 N s 135 -2.028551 6 N pz
265 2.020643 12 H s 103 -1.879934 5 C py
Vector 202 Occ=0.000000D+00 E= 3.135613D+00
MO Center= 3.4D-01, 1.6D-01, -6.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.126994 5 C s 192 -4.381908 9 C s
159 -3.292088 7 N s 249 -3.262279 11 N pz
132 2.896678 6 N s 41 -2.827647 2 N s
196 2.139997 9 C s 104 -1.946944 5 C pz
246 -1.917547 11 N s 195 -1.719508 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.186987D+00
MO Center= -1.5D-02, 1.7D+00, -7.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.918597 7 N px 101 0.872826 5 C s
14 -0.742093 1 O s 148 -0.744608 7 N px
154 0.566215 7 N pz 125 0.527353 6 N px
43 -0.522558 2 N py 129 -0.516748 6 N px
177 0.498804 8 H px 121 -0.458251 6 N px
Vector 204 Occ=0.000000D+00 E= 3.218296D+00
MO Center= -5.5D-02, 8.7D-02, -8.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.386591 7 N s 246 -4.171197 11 N s
132 -3.609116 6 N s 101 3.029565 5 C s
37 2.726596 2 N s 250 -2.479778 11 N s
248 -2.464861 11 N py 41 -2.451104 2 N s
104 -2.457129 5 C pz 105 2.019225 5 C s
Vector 205 Occ=0.000000D+00 E= 3.254418D+00
MO Center= 6.0D-02, 5.6D-02, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.725954 6 N s 248 4.178891 11 N py
250 3.776578 11 N s 101 -3.382269 5 C s
159 -3.317469 7 N s 41 -2.967590 2 N s
195 -2.943904 9 C pz 105 -2.914634 5 C s
155 2.856165 7 N s 37 2.769289 2 N s
Vector 206 Occ=0.000000D+00 E= 3.300260D+00
MO Center= 3.5D-01, -7.3D-02, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.807204 11 N s 37 -3.450650 2 N s
219 -3.045197 10 O s 101 2.105403 5 C s
191 -2.082109 9 C pz 39 -1.903050 2 N py
195 -1.729605 9 C pz 104 1.669086 5 C pz
100 1.580862 5 C pz 105 1.434724 5 C s
Vector 207 Occ=0.000000D+00 E= 3.344789D+00
MO Center= 3.7D-02, -7.1D-01, 3.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.087255 11 N s 37 -1.648765 2 N s
104 1.357565 5 C pz 248 1.046684 11 N py
219 -0.993992 10 O s 196 -0.897161 9 C s
250 0.824861 11 N s 103 -0.787626 5 C py
195 -0.764470 9 C pz 105 0.726457 5 C s
Vector 208 Occ=0.000000D+00 E= 3.353434D+00
MO Center= -5.7D-01, -6.7D-01, 1.4D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.817037 11 N s 219 -1.489491 10 O s
195 -1.428085 9 C pz 250 1.322967 11 N s
159 -1.292304 7 N s 132 1.226174 6 N s
37 -1.208204 2 N s 248 1.134265 11 N py
155 0.921338 7 N s 191 -0.866189 9 C pz
Vector 209 Occ=0.000000D+00 E= 3.388185D+00
MO Center= -4.0D-01, -6.3D-01, 8.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.851829 6 N s 159 -1.525962 7 N s
101 -1.468359 5 C s 41 1.420090 2 N s
246 1.223985 11 N s 34 -1.025052 2 N px
105 -0.890279 5 C s 38 0.848539 2 N px
248 0.813674 11 N py 30 0.792398 2 N px
Vector 210 Occ=0.000000D+00 E= 3.426099D+00
MO Center= -6.3D-01, -1.2D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.565120 2 N s 159 -2.165561 7 N s
132 2.037313 6 N s 246 1.998339 11 N s
161 1.273464 7 N py 103 1.229843 5 C py
64 1.215283 3 O s 175 -1.113535 8 H s
42 1.090475 2 N px 43 -0.999000 2 N py
Vector 211 Occ=0.000000D+00 E= 3.436360D+00
MO Center= -2.4D-01, 1.2D+00, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.932935 6 N px 121 -0.706031 6 N px
177 -0.590671 8 H px 127 0.577979 6 N pz
106 -0.543799 5 C px 42 0.501559 2 N px
105 -0.503284 5 C s 133 0.496731 6 N px
34 0.457803 2 N px 123 -0.444069 6 N pz
Vector 212 Occ=0.000000D+00 E= 3.501150D+00
MO Center= 3.1D-01, 6.2D-01, -8.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.872412 6 N s 192 2.072968 9 C s
175 -1.841441 8 H s 161 1.705424 7 N py
41 -1.607843 2 N s 159 -1.426831 7 N s
157 1.371992 7 N py 266 1.365151 12 H s
219 -1.328286 10 O s 252 1.149705 11 N py
Vector 213 Occ=0.000000D+00 E= 3.545261D+00
MO Center= -6.1D-01, -1.8D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.275423 2 N py 278 0.895673 13 H px
101 -0.856217 5 C s 14 0.775982 1 O s
134 0.753186 6 N py 159 -0.711414 7 N s
250 0.681883 11 N s 135 -0.585020 6 N pz
279 -0.574536 13 H py 37 0.555236 2 N s
Vector 214 Occ=0.000000D+00 E= 3.570593D+00
MO Center= -2.0D-02, -7.4D-02, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.807989 7 N s 132 -2.283337 6 N s
104 1.778170 5 C pz 249 1.680710 11 N pz
37 -1.452336 2 N s 115 -1.400336 5 C d -1
219 1.363628 10 O s 155 -1.299540 7 N s
247 -1.299755 11 N px 196 -1.271877 9 C s
Vector 215 Occ=0.000000D+00 E= 3.574250D+00
MO Center= 1.7D-02, 9.2D-01, -4.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.053013 7 N s 132 1.035623 6 N s
249 -0.958989 11 N pz 250 -0.912588 11 N s
192 0.841785 9 C s 152 -0.815679 7 N px
43 -0.804126 2 N py 156 0.758700 7 N px
14 -0.700231 1 O s 104 -0.679529 5 C pz
Vector 216 Occ=0.000000D+00 E= 3.631981D+00
MO Center= 6.0D-01, -4.3D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.572478 11 N s 248 1.130504 11 N py
247 0.858216 11 N px 192 -0.828732 9 C s
243 -0.818517 11 N px 37 -0.773348 2 N s
249 0.776265 11 N pz 246 0.764333 11 N s
41 -0.740292 2 N s 268 0.686617 12 H px
Vector 217 Occ=0.000000D+00 E= 3.644739D+00
MO Center= -4.4D-01, -3.5D-02, 8.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.794265 6 N s 37 3.634925 2 N s
159 -2.807259 7 N s 105 -2.634787 5 C s
246 -2.572838 11 N s 101 -2.241508 5 C s
192 2.129473 9 C s 41 2.110502 2 N s
196 2.030047 9 C s 104 -1.989836 5 C pz
Vector 218 Occ=0.000000D+00 E= 3.684957D+00
MO Center= 4.3D-02, -4.9D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.199517 5 C s 155 -2.501890 7 N s
192 2.371997 9 C s 266 -2.149191 12 H s
246 -1.527448 11 N s 128 1.459320 6 N s
37 -1.314696 2 N s 250 1.230191 11 N s
252 -1.204185 11 N py 158 -1.095509 7 N pz
Vector 219 Occ=0.000000D+00 E= 3.736669D+00
MO Center= -3.7D-01, -1.1D+00, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.659215 7 N s 246 2.618158 11 N s
132 -2.195142 6 N s 192 -1.950735 9 C s
276 -1.957135 13 H s 155 1.829459 7 N s
39 -1.793327 2 N py 37 -1.770879 2 N s
196 -1.620340 9 C s 105 1.458245 5 C s
Vector 220 Occ=0.000000D+00 E= 3.742962D+00
MO Center= -2.9D-01, -2.2D-01, 4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.204115 2 N s 101 -3.831065 5 C s
159 -3.672957 7 N s 105 -3.049448 5 C s
196 2.869058 9 C s 104 -2.800246 5 C pz
41 2.259491 2 N s 132 2.205240 6 N s
246 -1.967605 11 N s 40 -1.614704 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.766050D+00
MO Center= -9.6D-01, -4.1D-01, 2.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.429772 7 N s 101 4.377137 5 C s
84 -3.163909 4 H s 132 -3.068242 6 N s
68 2.719398 3 O s 246 -2.481034 11 N s
105 2.386225 5 C s 155 -2.274433 7 N s
192 2.284382 9 C s 41 -1.991083 2 N s
Vector 222 Occ=0.000000D+00 E= 3.831357D+00
MO Center= 7.6D-01, -5.1D-01, -9.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.123372 9 C s 159 -5.174366 7 N s
132 4.597021 6 N s 196 2.562391 9 C s
105 -2.156673 5 C s 248 -2.047578 11 N py
249 1.856525 11 N pz 128 -1.800810 6 N s
161 1.635352 7 N py 103 1.520582 5 C py
Vector 223 Occ=0.000000D+00 E= 3.850288D+00
MO Center= 1.7D-01, 9.5D-01, -7.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.854831 5 C s 192 4.454732 9 C s
159 3.945508 7 N s 132 -3.406829 6 N s
246 -3.111742 11 N s 250 -2.575659 11 N s
105 2.495438 5 C s 158 2.126947 7 N pz
249 -2.025497 11 N pz 248 -1.815023 11 N py
Vector 224 Occ=0.000000D+00 E= 3.919224D+00
MO Center= -4.4D-01, -3.5D-01, 9.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.363035 6 N s 159 -4.384145 7 N s
128 2.207542 6 N s 246 -2.199995 11 N s
155 -2.082803 7 N s 250 -1.875630 11 N s
192 1.810636 9 C s 196 1.649233 9 C s
10 -1.636459 1 O s 101 1.616630 5 C s
Vector 225 Occ=0.000000D+00 E= 4.098515D+00
MO Center= -2.7D-01, 1.4D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.335310 6 N s 155 -2.261790 7 N s
101 -1.647921 5 C s 158 -1.425749 7 N pz
246 -1.307281 11 N s 103 -1.286216 5 C py
159 1.265801 7 N s 131 -1.160983 6 N pz
41 1.099981 2 N s 126 -1.103344 6 N py
Vector 226 Occ=0.000000D+00 E= 4.286271D+00
MO Center= -3.4D-01, 1.8D-01, 5.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.608628 6 N s 159 4.871212 7 N s
155 -3.893644 7 N s 132 -3.798895 6 N s
41 2.232727 2 N s 158 -1.954274 7 N pz
68 -1.918325 3 O s 192 1.643423 9 C s
37 -1.634306 2 N s 131 -1.553762 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.318702D+00
MO Center= -1.4D-01, 1.4D+00, -4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.531432 7 N s 132 -1.376704 6 N s
128 0.717891 6 N s 165 0.661108 7 N d 0
155 -0.656292 7 N s 192 0.627823 9 C s
138 -0.500122 6 N d 0 170 -0.447107 7 N d 0
135 0.401121 6 N pz 139 0.395309 6 N d 1
Vector 228 Occ=0.000000D+00 E= 4.335811D+00
MO Center= 3.2D-01, 1.0D+00, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.972060 6 N s 159 -3.632952 7 N s
192 -2.494516 9 C s 155 2.202084 7 N s
105 -2.090514 5 C s 196 2.085864 9 C s
219 2.019488 10 O s 174 -1.533796 8 H s
128 -1.351885 6 N s 246 1.251352 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362596D+00
MO Center= -1.5D-01, 4.4D-01, 7.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.460287 5 C s 37 -3.998539 2 N s
155 2.225746 7 N s 128 -1.859335 6 N s
159 -1.550992 7 N s 103 -1.522090 5 C py
246 -1.422560 11 N s 158 1.394887 7 N pz
40 1.380145 2 N pz 131 1.146569 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414239D+00
MO Center= -2.7D-01, 8.3D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.521065 6 N d -2 41 0.469831 2 N s
163 0.450347 7 N d -2 102 -0.423669 5 C px
275 -0.397296 13 H s 47 0.394304 2 N d 0
140 -0.394096 6 N d 2 137 0.391273 6 N d -1
246 0.391777 11 N s 247 0.369556 11 N px
Vector 231 Occ=0.000000D+00 E= 4.449674D+00
MO Center= 1.0D-01, -1.5D-01, -9.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.691099 7 N s 256 -0.602502 11 N d 0
192 0.574968 9 C s 64 -0.425721 3 O s
261 0.426515 11 N d 0 14 -0.408892 1 O s
249 0.399908 11 N pz 257 0.390044 11 N d 1
41 0.376185 2 N s 132 -0.377825 6 N s
Vector 232 Occ=0.000000D+00 E= 4.478126D+00
MO Center= -3.2D-01, -1.7D-01, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.736134 2 N d -2 45 -0.729476 2 N d -2
10 0.672129 1 O s 39 0.550292 2 N py
192 -0.522335 9 C s 12 0.471661 1 O py
276 -0.442523 13 H s 128 -0.437303 6 N s
41 0.415043 2 N s 53 0.379448 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.520313D+00
MO Center= -3.8D-01, 2.9D-01, 5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.857195 6 N s 103 -0.710322 5 C py
65 -0.584425 3 O px 61 0.539610 3 O px
57 -0.464713 3 O px 138 0.434026 6 N d 0
129 0.425768 6 N px 155 -0.411902 7 N s
47 -0.394928 2 N d 0 170 -0.386998 7 N d 0
Vector 234 Occ=0.000000D+00 E= 4.545413D+00
MO Center= 2.0D-02, 5.9D-01, -2.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.461591 5 C s 128 -5.484561 6 N s
155 2.155645 7 N s 37 -1.846481 2 N s
103 1.757280 5 C py 246 -1.712814 11 N s
105 1.675487 5 C s 252 -1.333355 11 N py
130 1.237673 6 N py 250 -1.208841 11 N s
Vector 235 Occ=0.000000D+00 E= 4.561471D+00
MO Center= -5.8D-01, 3.6D-01, 9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.939917 5 C s 128 -1.799936 6 N s
61 1.017332 3 O px 155 0.878886 7 N s
57 -0.814214 3 O px 65 -0.609602 3 O px
129 -0.574158 6 N px 37 -0.570647 2 N s
158 0.563925 7 N pz 170 0.551835 7 N d 0
Vector 236 Occ=0.000000D+00 E= 4.580306D+00
MO Center= -1.1D-01, 8.5D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.164571 2 N s 163 -0.621895 7 N d -2
168 0.577579 7 N d -2 61 0.528005 3 O px
101 -0.501275 5 C s 14 -0.438892 1 O s
57 -0.421463 3 O px 38 0.403954 2 N px
102 -0.388579 5 C px 129 0.346219 6 N px
Vector 237 Occ=0.000000D+00 E= 4.589810D+00
MO Center= -1.8D-01, -1.3D+00, 1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.479478 5 C s 37 -2.541565 2 N s
246 -2.302285 11 N s 105 2.103444 5 C s
14 -1.613289 1 O s 159 -1.552438 7 N s
43 -1.321368 2 N py 44 1.318802 2 N pz
9 -1.195900 1 O pz 196 -1.086392 9 C s
Vector 238 Occ=0.000000D+00 E= 4.628489D+00
MO Center= 5.1D-01, 5.8D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.824066 6 N s 159 -3.492660 7 N s
155 3.076933 7 N s 246 -2.664254 11 N s
128 -1.766909 6 N s 135 -1.748023 6 N pz
131 1.721957 6 N pz 134 1.714899 6 N py
130 -1.597628 6 N py 158 1.553574 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.648043D+00
MO Center= 7.2D-01, 2.8D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.450590 6 N s 159 -1.211482 7 N s
41 -1.011842 2 N s 216 0.872009 10 O px
212 -0.698683 10 O px 220 -0.662015 10 O px
135 -0.584422 6 N pz 108 0.551547 5 C pz
218 0.530048 10 O pz 259 0.457220 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.678214D+00
MO Center= 1.0D-01, 2.6D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.438369 6 N s 103 -0.833172 5 C py
159 -0.660022 7 N s 41 -0.580330 2 N s
141 -0.578280 6 N d -2 38 -0.554755 2 N px
37 -0.551447 2 N s 155 -0.549759 7 N s
107 -0.530209 5 C py 114 -0.531700 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.697134D+00
MO Center= -2.6D-01, 9.5D-01, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.675785 6 N s 159 -4.800647 7 N s
37 -2.203423 2 N s 155 -2.053441 7 N s
192 2.045500 9 C s 130 -1.449750 6 N py
104 1.433907 5 C pz 195 1.412110 9 C pz
162 -1.293851 7 N pz 103 -1.286876 5 C py
Vector 242 Occ=0.000000D+00 E= 4.729278D+00
MO Center= 6.2D-01, 2.2D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.799314 10 O px 155 -0.673772 7 N s
212 -0.633287 10 O px 68 0.610374 3 O s
101 -0.567260 5 C s 134 -0.520871 6 N py
116 -0.513292 5 C d 0 263 0.499945 11 N d 2
128 0.493228 6 N s 218 0.489422 10 O pz
Vector 243 Occ=0.000000D+00 E= 4.789406D+00
MO Center= -1.8D-01, 6.9D-02, 3.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.042071 7 N s 132 -1.643399 6 N s
104 1.539946 5 C pz 155 -1.512035 7 N s
135 1.190980 6 N pz 192 1.173050 9 C s
68 1.100748 3 O s 101 -1.057669 5 C s
128 1.043018 6 N s 37 -0.951697 2 N s
Vector 244 Occ=0.000000D+00 E= 4.811170D+00
MO Center= 4.7D-02, 7.2D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.117138 7 N s 105 -2.331385 5 C s
128 -1.640402 6 N s 192 -1.442874 9 C s
196 1.240505 9 C s 131 1.140064 6 N pz
250 1.120288 11 N s 130 -1.062034 6 N py
101 -1.029905 5 C s 195 -1.009156 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.832484D+00
MO Center= 4.5D-01, -3.0D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.615173 5 C s 41 -2.305537 2 N s
37 -2.036223 2 N s 128 -1.785837 6 N s
132 1.683998 6 N s 104 1.614319 5 C pz
40 1.299653 2 N pz 260 1.119892 11 N d -1
155 1.071988 7 N s 105 1.021217 5 C s
Vector 246 Occ=0.000000D+00 E= 4.885021D+00
MO Center= 3.4D-01, -4.3D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.459651 7 N s 101 2.118464 5 C s
132 -2.117418 6 N s 246 -1.629503 11 N s
135 1.407480 6 N pz 64 1.135951 3 O s
155 -1.039364 7 N s 134 -1.020590 6 N py
41 -0.992990 2 N s 104 -0.913898 5 C pz
Vector 247 Occ=0.000000D+00 E= 4.911582D+00
MO Center= -1.7D-01, -6.7D-02, 3.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.386501 2 N s 103 1.174184 5 C py
132 -1.140663 6 N s 64 1.026718 3 O s
101 -1.014977 5 C s 104 -0.982252 5 C pz
40 -0.919225 2 N pz 68 -0.907211 3 O s
99 0.909514 5 C py 159 0.900018 7 N s
Vector 248 Occ=0.000000D+00 E= 4.990692D+00
MO Center= -9.8D-02, 7.1D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.523411 7 N s 132 6.151715 6 N s
135 -2.541168 6 N pz 131 2.207755 6 N pz
158 2.142440 7 N pz 128 -2.031413 6 N s
246 1.949821 11 N s 155 1.711460 7 N s
162 -1.677905 7 N pz 194 1.664663 9 C py
Vector 249 Occ=0.000000D+00 E= 5.045647D+00
MO Center= -1.5D-01, -8.2D-01, 7.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.622838 1 O s 128 -1.623334 6 N s
14 -1.404471 1 O s 101 1.382042 5 C s
265 1.326412 12 H s 130 1.277714 6 N py
118 -1.233897 5 C d 2 246 -1.112194 11 N s
51 -1.081411 2 N d -1 43 -1.072482 2 N py
Vector 250 Occ=0.000000D+00 E= 5.066698D+00
MO Center= 4.8D-02, 1.2D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.963775 7 N s 104 -2.214896 5 C pz
128 -2.148109 6 N s 265 -1.832331 12 H s
41 1.823086 2 N s 37 1.773624 2 N s
250 -1.586021 11 N s 105 1.569761 5 C s
161 1.347972 7 N py 175 -1.350081 8 H s
Vector 251 Occ=0.000000D+00 E= 5.144489D+00
MO Center= 5.3D-01, 5.9D-01, -1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.153664 7 N s 194 -1.910331 9 C py
157 -1.653335 7 N py 250 -1.622568 11 N s
132 -1.583351 6 N s 174 1.543454 8 H s
206 -1.441560 9 C d -1 244 -1.186394 11 N py
248 -1.183900 11 N py 265 -1.160523 12 H s
Vector 252 Occ=0.000000D+00 E= 5.221256D+00
MO Center= -5.0D-01, -7.9D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.824302 7 N s 132 -4.771286 6 N s
135 2.413350 6 N pz 10 1.517619 1 O s
134 -1.465172 6 N py 64 1.404071 3 O s
162 1.370180 7 N pz 14 -1.139497 1 O s
36 -1.103295 2 N pz 133 -1.015906 6 N px
Vector 253 Occ=0.000000D+00 E= 5.339933D+00
MO Center= -4.7D-02, -9.5D-02, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.305671 2 N s 155 2.014429 7 N s
101 -1.868786 5 C s 192 -1.768255 9 C s
10 1.653810 1 O s 104 -1.641678 5 C pz
14 -1.570244 1 O s 41 1.527406 2 N s
64 -1.466795 3 O s 68 1.406416 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421075D+00
MO Center= 6.0D-02, 5.0D-01, -3.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.733837 7 N s 265 2.700579 12 H s
174 -2.517310 8 H s 250 2.293462 11 N s
128 -2.251287 6 N s 132 -1.504135 6 N s
248 1.506382 11 N py 249 1.444552 11 N pz
172 -1.436907 7 N d 2 247 -1.411559 11 N px
Vector 255 Occ=0.000000D+00 E= 5.566404D+00
MO Center= 2.4D-01, -4.4D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.496356 7 N s 246 4.946361 11 N s
132 -4.785314 6 N s 68 -2.407417 3 O s
196 -1.823078 9 C s 192 -1.784920 9 C s
161 -1.630041 7 N py 14 1.512980 1 O s
155 -1.386115 7 N s 116 -1.369537 5 C d 0
Vector 256 Occ=0.000000D+00 E= 5.601108D+00
MO Center= -2.0D-01, 7.1D-01, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.273497 6 N s 246 -1.854227 11 N s
103 -1.403226 5 C py 14 -1.206102 1 O s
64 -1.201647 3 O s 154 -1.103649 7 N pz
127 -1.001659 6 N pz 10 0.989602 1 O s
250 -0.992530 11 N s 153 0.933614 7 N py
Vector 257 Occ=0.000000D+00 E= 5.749365D+00
MO Center= 4.5D-01, -3.8D-01, -5.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.969162 7 N s 219 -3.943856 10 O s
132 3.917796 6 N s 192 3.024235 9 C s
196 2.119612 9 C s 41 -2.062035 2 N s
191 -1.768207 9 C pz 105 -1.514285 5 C s
195 -1.506110 9 C pz 218 -1.383641 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.827238D+00
MO Center= 4.7D-01, -2.6D-01, -5.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.456965 10 O s 192 -3.074659 9 C s
159 2.717340 7 N s 132 -2.574646 6 N s
196 -2.446658 9 C s 105 2.362524 5 C s
191 2.178751 9 C pz 195 1.650828 9 C pz
14 1.598500 1 O s 218 1.518025 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.910799D+00
MO Center= -7.3D-01, -2.4D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.204231 2 N s 128 -2.143472 6 N s
104 -2.089660 5 C pz 37 1.768558 2 N s
219 -1.728933 10 O s 40 -1.683824 2 N pz
63 -1.644854 3 O pz 36 -1.531607 2 N pz
115 1.337835 5 C d -1 155 1.276976 7 N s
Vector 260 Occ=0.000000D+00 E= 6.398098D+00
MO Center= -6.6D-01, -6.9D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.695547 3 O d -2 196 -0.537547 9 C s
21 -0.457858 1 O d 1 76 -0.456737 3 O d 2
77 -0.392234 3 O d -2 105 0.386611 5 C s
108 -0.379944 5 C pz 73 0.369271 3 O d -1
19 0.315406 1 O d -1 37 -0.315346 2 N s
Vector 261 Occ=0.000000D+00 E= 6.415462D+00
MO Center= 1.2D+00, 7.0D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.825706 10 O d -2 228 0.538447 10 O d -1
231 -0.443010 10 O d 2 232 -0.441353 10 O d -2
233 -0.289450 10 O d -1 236 0.238185 10 O d 2
72 -0.231062 3 O d -2 205 0.221905 9 C d -2
77 0.133491 3 O d -2 206 0.130665 9 C d -1
Vector 262 Occ=0.000000D+00 E= 6.429061D+00
MO Center= -6.6D-01, -9.6D-01, 1.8D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.877740 5 C s 21 0.711689 1 O d 1
41 -0.589812 2 N s 74 -0.510163 3 O d 0
75 0.503142 3 O d 1 246 -0.467395 11 N s
39 0.450511 2 N py 72 0.452565 3 O d -2
103 -0.436507 5 C py 40 0.433606 2 N pz
Vector 263 Occ=0.000000D+00 E= 6.473177D+00
MO Center= 1.3D+00, 7.7D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.644174 9 C s 195 -1.501503 9 C pz
105 -1.489168 5 C s 219 -1.381523 10 O s
155 1.263030 7 N s 246 1.017463 11 N s
231 0.876466 10 O d 2 108 0.834765 5 C pz
193 0.818608 9 C px 159 -0.811760 7 N s
Vector 264 Occ=0.000000D+00 E= 6.488786D+00
MO Center= -6.3D-01, -9.6D-01, 1.8D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.077204 2 N s 101 -0.893112 5 C s
21 -0.718507 1 O d 1 37 0.597957 2 N s
38 0.581766 2 N px 74 -0.581915 3 O d 0
105 -0.580779 5 C s 103 0.539188 5 C py
40 -0.515886 2 N pz 75 0.476346 3 O d 1
Vector 265 Occ=0.000000D+00 E= 6.535951D+00
MO Center= -3.4D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.102815 11 N s 19 0.933512 1 O d -1
250 0.845816 11 N s 37 -0.827022 2 N s
192 -0.771434 9 C s 104 0.667018 5 C pz
24 -0.631942 1 O d -1 41 -0.600132 2 N s
196 -0.598968 9 C s 132 -0.560936 6 N s
Vector 266 Occ=0.000000D+00 E= 6.594299D+00
MO Center= -1.7D-01, -1.8D+00, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.391085 1 O s 14 1.173428 1 O s
105 1.049552 5 C s 159 1.031638 7 N s
101 1.025886 5 C s 11 -0.963071 1 O px
196 -0.963490 9 C s 37 -0.887372 2 N s
132 -0.871540 6 N s 250 -0.843333 11 N s
Vector 267 Occ=0.000000D+00 E= 6.679724D+00
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.896764 10 O d 0 234 -0.692650 10 O d 0
230 -0.532564 10 O d 1 220 -0.491341 10 O px
207 -0.470781 9 C d 0 231 -0.446530 10 O d 2
235 0.407181 10 O d 1 236 0.342068 10 O d 2
222 -0.334063 10 O pz 208 0.307452 9 C d 1
Vector 268 Occ=0.000000D+00 E= 6.740419D+00
MO Center= -5.4D-01, -1.2D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.647317 3 O s 159 -1.641959 7 N s
68 1.470277 3 O s 40 -1.320470 2 N pz
66 -1.151537 3 O py 132 1.101681 6 N s
103 1.044283 5 C py 83 -1.012411 4 H s
14 -0.976044 1 O s 43 -0.879897 2 N py
Vector 269 Occ=0.000000D+00 E= 6.763903D+00
MO Center= -4.3D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.856113 2 N s 10 -2.525163 1 O s
64 -1.824893 3 O s 196 1.250460 9 C s
66 1.048911 3 O py 275 1.043759 13 H s
14 -0.983120 1 O s 83 0.984322 4 H s
11 0.964414 1 O px 105 -0.936148 5 C s
Vector 270 Occ=0.000000D+00 E= 6.809076D+00
MO Center= -9.7D-01, -5.4D-01, 2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.399521 3 O s 14 2.326991 1 O s
64 -2.117334 3 O s 39 1.953640 2 N py
43 1.525198 2 N py 37 1.345798 2 N s
10 1.288356 1 O s 104 -1.023573 5 C pz
38 -1.017070 2 N px 103 -0.884007 5 C py
Vector 271 Occ=0.000000D+00 E= 6.854473D+00
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.550667 9 C s 219 -2.576625 10 O s
132 2.244520 6 N s 159 -2.083535 7 N s
223 -1.702729 10 O s 222 -1.512285 10 O pz
196 1.208020 9 C s 246 -1.041937 11 N s
250 -1.031752 11 N s 230 0.908391 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.901099D+00
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.311100 9 C d -1 221 1.067848 10 O py
228 -0.974561 10 O d -1 233 0.950211 10 O d -1
248 0.782571 11 N py 246 0.760772 11 N s
205 -0.672906 9 C d -2 192 -0.564161 9 C s
155 -0.545049 7 N s 157 0.546235 7 N py
Vector 273 Occ=0.000000D+00 E= 6.999428D+00
MO Center= -8.8D-01, -6.7D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.370478 3 O s 83 2.032522 4 H s
14 -1.845695 1 O s 67 -1.773922 3 O pz
39 -1.588749 2 N py 12 -1.283617 1 O py
43 -1.229929 2 N py 64 -1.118884 3 O s
78 0.985691 3 O d -1 38 0.952578 2 N px
Vector 274 Occ=0.000000D+00 E= 7.029499D+00
MO Center= -3.5D-01, -1.5D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.194386 2 N s 275 -1.688850 13 H s
12 -1.463314 1 O py 159 1.418209 7 N s
14 -1.246695 1 O s 10 1.066413 1 O s
23 0.932038 1 O d -2 18 -0.909883 1 O d -2
67 0.880229 3 O pz 132 -0.786941 6 N s
Vector 275 Occ=0.000000D+00 E= 2.353101D+01
MO Center= 6.2D-02, 3.4D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034602 5 C s 92 -1.838606 5 C s
101 -1.672771 5 C s 246 1.260543 11 N s
192 -1.194234 9 C s 37 1.058568 2 N s
184 0.981170 9 C s 183 -0.886790 9 C s
97 -0.875165 5 C s 219 0.853201 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372920D+01
MO Center= 6.6D-01, 4.9D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055068 9 C s 183 -1.842575 9 C s
219 1.726152 10 O s 192 -1.245207 9 C s
196 1.105518 9 C s 188 -1.064498 9 C s
105 -1.039449 5 C s 93 -0.992042 5 C s
195 0.919686 9 C pz 92 0.889053 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498956D+01
MO Center= -2.0D-01, 6.5D-01, 6.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.499514 5 C s 147 -1.388955 7 N s
29 -1.300882 2 N s 146 1.306813 7 N s
28 1.221133 2 N s 120 -1.139096 6 N s
119 1.072303 6 N s 128 -0.849239 6 N s
250 -0.842345 11 N s 192 0.779374 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517159D+01
MO Center= -2.7D-01, 1.7D-01, 4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.757038 2 N s 28 1.640219 2 N s
147 1.364792 7 N s 146 -1.277075 7 N s
192 -0.638839 9 C s 41 -0.613957 2 N s
104 0.613264 5 C pz 250 0.608027 11 N s
33 0.515625 2 N s 37 -0.507784 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520591D+01
MO Center= 2.6D-02, 5.8D-01, -3.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.383353 6 N s 238 -1.350643 11 N s
119 1.294079 6 N s 237 1.265429 11 N s
147 1.040782 7 N s 146 -0.973077 7 N s
159 -0.899623 7 N s 128 -0.887780 6 N s
103 0.736595 5 C py 29 0.678597 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529165D+01
MO Center= 2.0D-01, 2.8D-01, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.745414 11 N s 237 1.631015 11 N s
120 1.350618 6 N s 119 -1.260168 6 N s
246 -1.060934 11 N s 128 0.922299 6 N s
195 0.632982 9 C pz 147 -0.621842 7 N s
103 -0.610356 5 C py 250 -0.591698 11 N s
Vector 281 Occ=0.000000D+00 E= 4.952956D+01
MO Center= -2.1D-01, -1.8D+00, 1.5D+00, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.144946 1 O s 1 2.051761 1 O s
41 -2.038309 2 N s 14 1.090969 1 O s
56 -0.959718 3 O s 55 0.918123 3 O s
10 -0.782113 1 O s 68 0.699034 3 O s
108 0.464279 5 C pz 37 0.428457 2 N s
Vector 282 Occ=0.000000D+00 E= 4.956415D+01
MO Center= -9.3D-01, -5.3D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.129818 3 O s 55 2.035758 3 O s
68 1.319362 3 O s 64 -0.989226 3 O s
2 0.954085 1 O s 1 -0.911852 1 O s
41 -0.819530 2 N s 14 -0.627629 1 O s
132 0.581184 6 N s 44 -0.560981 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967355D+01
MO Center= 1.4D+00, 7.8D-01, -2.6D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.335269 10 O s 210 2.230849 10 O s
195 -0.755508 9 C pz 219 -0.706811 10 O s
128 -0.529769 6 N s 223 -0.459034 10 O s
105 -0.430566 5 C s 215 0.423744 10 O s
193 0.420310 9 C px 155 0.417186 7 N s
center of mass
--------------
x = 0.11002243 y = 0.05231343 z = -0.07494156
moments of inertia (a.u.)
------------------
1759.493736052387 -95.866946300513 510.577124314603
-95.866946300513 1397.734843720448 483.433726436624
510.577124314603 483.433726436624 903.810074610523
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.773544 -3.530506 -3.530506 6.287469
1 0 1 0 -0.762394 -1.023203 -1.023203 1.284013
1 0 0 1 0.945968 1.945721 1.945721 -2.945474
2 2 0 0 -29.558684 -85.970883 -85.970883 142.383082
2 1 1 0 4.197833 -23.634844 -23.634844 51.467522
2 1 0 1 -7.927624 129.267876 129.267876 -266.463376
2 0 2 0 -9.737032 -178.471853 -178.471853 347.206674
2 0 1 1 -12.688101 121.761527 121.761527 -256.211154
2 0 0 2 -16.386047 -301.553784 -301.553784 586.721521
Line search:
step= 1.00 grad=-3.4D-04 hess= 1.0D-04 energy= -522.554402 mode=downhill
new step= 1.62 predicted energy= -522.554442
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 10
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.01348999 -2.06559320 1.34902623
2 N 7.0000 -0.49294919 -0.81856861 1.24441372
3 O 8.0000 -1.16766838 -0.24333298 2.23333465
4 H 1.0000 -1.31679189 -0.89635963 2.95286416
5 C 6.0000 -0.12296922 -0.10489356 0.20806609
6 N 7.0000 -0.43924442 1.27679648 0.16944399
7 N 7.0000 0.07827135 1.69593199 -0.87583553
8 H 1.0000 -0.00729155 2.68968131 -1.14418743
9 C 6.0000 0.83245488 0.63803301 -1.67892490
10 O 8.0000 1.40465967 0.80821916 -2.68065549
11 N 7.0000 0.60636874 -0.47387180 -0.85616139
12 H 1.0000 1.04356273 -1.37554698 -1.03239258
13 H 1.0000 -0.75375507 -2.71547827 1.37259039
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.6778241298
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
6.1940945091 1.2424823318 -3.1928992966
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2331.1
Time prior to 1st pass: 2331.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5541688903 -9.92D+02 3.87D-04 1.74D-03 2344.7
d= 0,ls=0.0,diis 2 -522.5544372474 -2.68D-04 3.23D-05 3.30D-05 2358.4
d= 0,ls=0.0,diis 3 -522.5544358293 1.42D-06 1.95D-05 5.63D-05 2372.1
d= 0,ls=0.0,diis 4 -522.5544407041 -4.87D-06 7.42D-06 7.84D-06 2385.7
d= 0,ls=0.0,diis 5 -522.5544412738 -5.70D-07 3.97D-06 3.02D-06 2399.3
Total DFT energy = -522.554441273847
One electron energy = -1616.575298581742
Coulomb energy = 689.448220954725
Exchange-Corr. energy = -65.105187776605
Nuclear repulsion energy = 469.677824129775
Numeric. integr. density = 66.000006995192
Total iterative time = 68.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962595D+01
MO Center= -1.4D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551333 1 O s 2 0.469655 1 O s
41 -0.028815 2 N s 14 0.027330 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962266D+01
MO Center= -1.2D+00, -2.4D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469639 3 O s
68 0.031115 3 O s 41 -0.029700 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953639D+01
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551288 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495548D+01
MO Center= -4.9D-01, -8.2D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465553 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487610D+01
MO Center= 7.8D-02, 1.7D+00, -8.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557308 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485493D+01
MO Center= -4.4D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557325 6 N s 120 0.465696 6 N s
128 -0.031737 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479902D+01
MO Center= 6.1D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557357 11 N s 238 0.465516 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075011D+01
MO Center= -1.2D-01, -1.0D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563005 5 C s 93 0.462918 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073313D+01
MO Center= 8.3D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462867 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636399D+00
MO Center= -5.4D-01, -9.6D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363722 2 N s 60 0.274942 3 O s
6 0.271734 1 O s 41 0.250639 2 N s
64 0.213924 3 O s 10 0.207886 1 O s
68 -0.181621 3 O s 37 0.170043 2 N s
29 -0.130238 2 N s 14 -0.119600 1 O s
Vector 11 Occ=2.000000D+00 E=-1.568040D+00
MO Center= -3.9D-03, 1.0D+00, -4.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.331489 7 N s 124 0.310009 6 N s
128 0.176696 6 N s 155 0.176020 7 N s
188 0.135015 9 C s 97 0.131277 5 C s
242 0.127411 11 N s 246 0.123668 11 N s
147 -0.120074 7 N s 120 -0.112622 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499435D+00
MO Center= -6.0D-01, -1.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.377579 1 O s 60 -0.378408 3 O s
10 0.319716 1 O s 64 -0.316179 3 O s
68 0.197348 3 O s 14 -0.163733 1 O s
2 -0.130312 1 O s 56 0.130376 3 O s
35 -0.116091 2 N py 43 -0.114672 2 N py
Vector 13 Occ=2.000000D+00 E=-1.482831D+00
MO Center= 1.1D+00, 7.6D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461553 10 O s 219 0.320587 10 O s
188 0.266328 9 C s 211 -0.160405 10 O s
124 -0.121668 6 N s 218 0.103916 10 O pz
184 -0.101042 9 C s 210 -0.100359 10 O s
191 -0.090456 9 C pz 187 -0.085580 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401272D+00
MO Center= 2.8D-01, -4.8D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376715 11 N s 246 0.249624 11 N s
97 0.241141 5 C s 151 -0.199380 7 N s
238 -0.138034 11 N s 6 -0.119072 1 O s
124 -0.107909 6 N s 10 -0.101459 1 O s
215 -0.100774 10 O s 93 -0.090202 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321952D+00
MO Center= -2.1D-01, -4.2D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253672 2 N s 242 -0.215406 11 N s
37 0.212403 2 N s 97 0.207362 5 C s
60 -0.197290 3 O s 246 -0.183797 11 N s
64 -0.170108 3 O s 6 -0.166867 1 O s
41 -0.142354 2 N s 10 -0.141230 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214277D+00
MO Center= -7.5D-02, 8.6D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308994 7 N s 124 -0.268963 6 N s
155 0.268967 7 N s 128 -0.260416 6 N s
33 0.186723 2 N s 37 0.132629 2 N s
41 -0.129822 2 N s 196 0.129043 9 C s
99 -0.126392 5 C py 132 0.126687 6 N s
Vector 17 Occ=2.000000D+00 E=-1.110607D+00
MO Center= 2.5D-01, 4.4D-01, -6.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354733 7 N s 132 -0.281171 6 N s
188 -0.217016 9 C s 196 -0.187498 9 C s
242 0.149841 11 N s 244 -0.148633 11 N py
154 0.139076 7 N pz 126 0.133011 6 N py
105 0.129071 5 C s 192 -0.127096 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086610D+00
MO Center= -2.0D-01, -2.6D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.240840 5 C s 33 -0.174039 2 N s
36 -0.151141 2 N pz 60 0.141256 3 O s
63 0.141566 3 O pz 245 0.135258 11 N pz
64 0.134509 3 O s 37 -0.133220 2 N s
8 -0.115349 1 O py 101 0.114642 5 C s
Vector 19 Occ=2.000000D+00 E=-1.067819D+00
MO Center= -2.7D-01, -1.0D+00, 9.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.233774 1 O py 35 -0.188189 2 N py
159 -0.165680 7 N s 4 0.156424 1 O py
63 0.142650 3 O pz 12 0.136230 1 O py
31 -0.123382 2 N py 34 0.120478 2 N px
275 -0.116737 13 H s 132 0.112291 6 N s
Vector 20 Occ=2.000000D+00 E=-1.014290D+00
MO Center= -1.1D-01, -3.2D-01, 3.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.190524 11 N pz 100 -0.187162 5 C pz
36 0.180188 2 N pz 63 -0.173148 3 O pz
159 -0.169226 7 N s 132 0.167793 6 N s
188 -0.160228 9 C s 96 -0.127748 5 C pz
241 0.128056 11 N pz 243 -0.126202 11 N px
Vector 21 Occ=2.000000D+00 E=-9.839458D-01
MO Center= -1.6D-01, 4.1D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.168780 6 N pz 153 0.166348 7 N py
99 0.157337 5 C py 36 0.136445 2 N pz
128 0.132291 6 N s 126 -0.126083 6 N py
174 0.125925 8 H s 154 -0.123454 7 N pz
123 0.115980 6 N pz 149 0.115593 7 N py
Vector 22 Occ=2.000000D+00 E=-9.620713D-01
MO Center= -2.8D-01, -1.5D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.161389 2 N py 34 0.158582 2 N px
10 0.140701 1 O s 98 0.137715 5 C px
7 0.120646 1 O px 125 0.120233 6 N px
154 0.116314 7 N pz 159 0.111837 7 N s
38 0.108038 2 N px 31 0.105354 2 N py
Vector 23 Occ=2.000000D+00 E=-9.413172D-01
MO Center= 5.4D-01, 2.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260314 11 N py 153 0.199252 7 N py
159 0.198676 7 N s 190 -0.187510 9 C py
265 -0.188406 12 H s 240 0.177319 11 N py
132 -0.147673 6 N s 149 0.132770 7 N py
264 -0.132768 12 H s 186 -0.127975 9 C py
Vector 24 Occ=2.000000D+00 E=-9.168819D-01
MO Center= -5.3D-03, 3.0D-01, -1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187260 7 N px 10 -0.158167 1 O s
7 -0.151154 1 O px 125 0.149479 6 N px
156 0.129438 7 N px 148 0.121070 7 N px
159 -0.117804 7 N s 6 -0.108252 1 O s
189 0.108387 9 C px 3 -0.104683 1 O px
Vector 25 Occ=2.000000D+00 E=-8.701998D-01
MO Center= -7.7D-01, -6.0D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.320498 7 N s 132 -0.286121 6 N s
64 0.266728 3 O s 62 0.225889 3 O py
60 0.183465 3 O s 58 0.158021 3 O py
66 0.156984 3 O py 9 -0.142709 1 O pz
63 -0.142863 3 O pz 83 -0.136354 4 H s
Vector 26 Occ=2.000000D+00 E=-8.518810D-01
MO Center= 1.3D+00, 8.0D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.430441 10 O s 215 0.294577 10 O s
218 -0.286106 10 O pz 188 -0.223109 9 C s
214 -0.206767 10 O pz 192 -0.182268 9 C s
216 0.172087 10 O px 191 0.162880 9 C pz
222 -0.149694 10 O pz 212 0.124046 10 O px
Vector 27 Occ=2.000000D+00 E=-8.191180D-01
MO Center= -6.8D-02, -6.1D-01, 7.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.245988 1 O px 62 -0.198448 3 O py
10 0.195405 1 O s 11 0.185610 1 O px
3 0.170195 1 O px 159 -0.156001 7 N s
66 -0.151957 3 O py 132 0.150283 6 N s
58 -0.137250 3 O py 64 -0.131090 3 O s
Vector 28 Occ=2.000000D+00 E=-8.157126D-01
MO Center= 2.7D-01, 2.6D-01, -4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.159617 6 N px 152 0.151951 7 N px
7 0.150664 1 O px 243 -0.146009 11 N px
216 -0.141862 10 O px 189 -0.131781 9 C px
62 -0.116642 3 O py 129 0.116255 6 N px
10 0.115436 1 O s 11 0.113548 1 O px
Vector 29 Occ=2.000000D+00 E=-7.875056D-01
MO Center= -8.2D-02, 1.1D+00, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.395132 6 N s 124 0.231480 6 N s
126 0.205349 6 N py 127 0.172898 6 N pz
217 0.168711 10 O py 125 -0.159724 6 N px
155 -0.154000 7 N s 130 0.151811 6 N py
122 0.139619 6 N py 221 0.127056 10 O py
Vector 30 Occ=2.000000D+00 E=-7.748300D-01
MO Center= 2.4D-01, -1.3D-01, -2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.175841 1 O pz 98 -0.173316 5 C px
243 -0.163588 11 N px 13 0.157507 1 O pz
216 0.155462 10 O px 102 -0.129924 5 C px
247 -0.130159 11 N px 5 0.120997 1 O pz
220 0.117596 10 O px 94 -0.114078 5 C px
Vector 31 Occ=2.000000D+00 E=-7.720424D-01
MO Center= -3.7D-01, -1.3D+00, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.355890 1 O pz 13 0.315131 1 O pz
5 0.244167 1 O pz 61 -0.237971 3 O px
132 -0.212213 6 N s 159 0.211871 7 N s
65 -0.198750 3 O px 57 -0.163725 3 O px
196 -0.123926 9 C s 68 -0.081170 3 O s
Vector 32 Occ=2.000000D+00 E=-7.010877D-01
MO Center= 9.5D-01, 8.5D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.363733 10 O py 221 0.294461 10 O py
213 0.250264 10 O py 159 -0.214505 7 N s
128 -0.158558 6 N s 41 0.145000 2 N s
132 0.112186 6 N s 127 -0.109238 6 N pz
216 -0.104455 10 O px 134 0.103414 6 N py
Vector 33 Occ=2.000000D+00 E=-6.737529D-01
MO Center= -4.2D-02, -2.9D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.205484 3 O px 34 0.189821 2 N px
65 -0.189935 3 O px 243 -0.189478 11 N px
247 -0.170797 11 N px 38 0.168814 2 N px
216 0.151807 10 O px 57 -0.140609 3 O px
30 0.124940 2 N px 239 -0.125392 11 N px
Vector 34 Occ=0.000000D+00 E=-5.648509D-01
MO Center= -1.5D-01, 7.0D-01, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.237184 6 N px 125 0.232087 6 N px
156 -0.231647 7 N px 152 -0.218554 7 N px
34 -0.197365 2 N px 38 -0.182959 2 N px
121 0.152863 6 N px 131 0.142927 6 N pz
148 -0.142534 7 N px 158 -0.138558 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.072474D-01
MO Center= -1.5D-01, 2.1D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.430849 5 C px 98 0.312521 5 C px
129 -0.279170 6 N px 104 0.236654 5 C pz
38 -0.233413 2 N px 125 -0.215297 6 N px
94 0.197645 5 C px 41 0.183476 2 N s
34 -0.180860 2 N px 156 0.176987 7 N px
Vector 36 Occ=0.000000D+00 E=-3.668139D-01
MO Center= 7.6D-01, 4.8D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.489455 9 C px 189 0.328963 9 C px
195 0.291129 9 C pz 220 -0.247642 10 O px
247 -0.240479 11 N px 185 0.210045 9 C px
216 -0.210855 10 O px 102 0.198899 5 C px
191 0.191265 9 C pz 41 0.184144 2 N s
Vector 37 Occ=0.000000D+00 E=-3.567824D-01
MO Center= -5.2D-01, -1.7D+00, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.021842 2 N s 14 -0.829617 1 O s
10 -0.595727 1 O s 276 0.528897 13 H s
37 0.487377 2 N s 43 -0.280187 2 N py
6 -0.275318 1 O s 132 -0.258378 6 N s
39 -0.242066 2 N py 11 0.237065 1 O px
Vector 38 Occ=0.000000D+00 E=-3.435396D-01
MO Center= -6.8D-01, -5.0D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.817848 3 O s 132 0.692508 6 N s
84 -0.552666 4 H s 64 0.492388 3 O s
41 -0.458257 2 N s 128 0.390841 6 N s
159 -0.299668 7 N s 103 -0.295378 5 C py
60 0.262500 3 O s 44 -0.259789 2 N pz
Vector 39 Occ=0.000000D+00 E=-3.216750D-01
MO Center= 3.2D-01, 2.2D-01, -5.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.768817 9 C s 41 0.701251 2 N s
132 0.652199 6 N s 155 0.571839 7 N s
246 0.540726 11 N s 37 0.529819 2 N s
192 -0.448556 9 C s 266 -0.380506 12 H s
162 -0.359197 7 N pz 14 -0.350460 1 O s
Vector 40 Occ=0.000000D+00 E=-3.134489D-01
MO Center= -6.8D-01, -1.0D+00, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.183452 2 N s 37 0.925946 2 N s
132 -0.718983 6 N s 105 -0.563032 5 C s
84 -0.536314 4 H s 276 -0.429995 13 H s
43 0.363103 2 N py 44 -0.364366 2 N pz
33 0.359080 2 N s 71 0.346339 3 O pz
Vector 41 Occ=0.000000D+00 E=-2.931287D-01
MO Center= -1.3D-01, 1.4D+00, -3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.161852 7 N s 132 -0.970993 6 N s
105 0.771465 5 C s 175 -0.768777 8 H s
84 -0.504663 4 H s 155 0.438294 7 N s
68 0.435053 3 O s 44 -0.371346 2 N pz
192 -0.369232 9 C s 176 -0.367035 8 H s
Vector 42 Occ=0.000000D+00 E=-2.802457D-01
MO Center= 2.2D-01, -2.7D-01, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.812906 5 C s 159 0.721672 7 N s
266 -0.672249 12 H s 196 0.625219 9 C s
132 -0.615983 6 N s 192 -0.468560 9 C s
44 -0.392110 2 N pz 101 -0.373736 5 C s
68 0.367034 3 O s 108 0.356167 5 C pz
Vector 43 Occ=0.000000D+00 E=-2.586684D-01
MO Center= -1.9D-01, -1.1D+00, 6.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.894326 6 N s 196 -0.864545 9 C s
84 0.753262 4 H s 276 -0.652515 13 H s
14 0.575758 1 O s 68 -0.550658 3 O s
106 0.509438 5 C px 266 0.441218 12 H s
85 0.430340 4 H s 246 -0.421377 11 N s
Vector 44 Occ=0.000000D+00 E=-2.416524D-01
MO Center= 1.2D-01, 5.2D-02, -5.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.046030 9 C s 132 -0.918406 6 N s
108 0.607570 5 C pz 192 0.556626 9 C s
106 0.541285 5 C px 162 0.543527 7 N pz
250 0.496832 11 N s 41 -0.483307 2 N s
105 -0.484737 5 C s 253 0.463128 11 N pz
Vector 45 Occ=0.000000D+00 E=-2.359650D-01
MO Center= 1.5D-01, 7.3D-01, -4.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.652440 9 C s 105 -1.231397 5 C s
192 0.954214 9 C s 68 -0.807782 3 O s
14 0.630914 1 O s 108 -0.611817 5 C pz
107 -0.446980 5 C py 43 0.433007 2 N py
84 0.433716 4 H s 44 0.426617 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.278908D-01
MO Center= 3.4D-01, 1.2D-02, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.692795 2 N s 108 -1.337481 5 C pz
132 1.181533 6 N s 276 1.025101 13 H s
196 -1.018347 9 C s 14 -0.865638 1 O s
106 0.832317 5 C px 107 0.703290 5 C py
162 -0.665105 7 N pz 199 -0.613048 9 C pz
Vector 47 Occ=0.000000D+00 E=-2.122033D-01
MO Center= -2.8D-02, -1.7D-01, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.378214 2 N s 107 1.875256 5 C py
132 -1.191644 6 N s 101 1.099874 5 C s
196 -1.044321 9 C s 14 -1.036626 1 O s
108 -0.861715 5 C pz 134 0.581938 6 N py
68 -0.496418 3 O s 267 -0.472972 12 H s
Vector 48 Occ=0.000000D+00 E=-1.935251D-01
MO Center= -7.7D-01, -4.7D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.988831 6 N s 159 -4.741159 7 N s
162 -1.542616 7 N pz 135 -1.209769 6 N pz
107 -1.094669 5 C py 160 0.953088 7 N px
108 0.881482 5 C pz 133 0.872321 6 N px
105 0.847880 5 C s 161 0.797316 7 N py
Vector 49 Occ=0.000000D+00 E=-1.884737D-01
MO Center= 7.4D-01, 7.8D-01, 3.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.841339 6 N s 159 -5.597793 7 N s
162 -1.925773 7 N pz 135 -1.596917 6 N pz
105 1.219217 5 C s 107 -1.144642 5 C py
14 -1.039608 1 O s 161 1.007991 7 N py
252 0.975518 11 N py 108 0.713475 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.815681D-01
MO Center= -6.1D-02, -1.5D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.300145 6 N s 159 -2.038586 7 N s
253 -1.031566 11 N pz 105 0.993195 5 C s
276 -0.978989 13 H s 250 -0.843772 11 N s
160 0.794071 7 N px 107 -0.786709 5 C py
106 0.689284 5 C px 14 0.685132 1 O s
Vector 51 Occ=0.000000D+00 E=-1.721944D-01
MO Center= -1.8D-02, 5.6D-01, -4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.530968 6 N s 108 -2.490345 5 C pz
41 2.335294 2 N s 159 -2.143938 7 N s
68 -1.870628 3 O s 250 -1.563068 11 N s
84 1.058153 4 H s 44 0.957204 2 N pz
161 0.947310 7 N py 199 0.951415 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.594089D-01
MO Center= 3.6D-01, -4.1D-01, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.209031 9 C s 198 -1.858558 9 C py
14 -1.276138 1 O s 276 1.076905 13 H s
101 -0.943635 5 C s 108 0.908721 5 C pz
132 -0.859981 6 N s 161 0.838793 7 N py
43 -0.778777 2 N py 41 -0.713146 2 N s
Vector 53 Occ=0.000000D+00 E=-1.570784D-01
MO Center= -2.4D-01, -1.1D+00, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.701439 2 N s 159 3.561573 7 N s
196 -3.236107 9 C s 68 -3.051073 3 O s
108 -3.045607 5 C pz 106 1.979758 5 C px
44 1.868943 2 N pz 132 -1.441080 6 N s
14 -1.334940 1 O s 252 -1.340035 11 N py
Vector 54 Occ=0.000000D+00 E=-1.520573D-01
MO Center= 2.5D-01, 5.1D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.204560 9 C s 108 2.236797 5 C pz
41 -2.079681 2 N s 252 -1.719237 11 N py
106 -1.297675 5 C px 68 1.266276 3 O s
198 1.100556 9 C py 197 -1.068869 9 C px
132 0.894600 6 N s 107 0.868874 5 C py
Vector 55 Occ=0.000000D+00 E=-1.432986D-01
MO Center= -4.7D-01, -1.8D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.010802 2 N pz 41 1.754447 2 N s
68 -1.630486 3 O s 43 -1.377549 2 N py
85 -1.323703 4 H s 105 1.257235 5 C s
199 -1.121889 9 C pz 276 -1.079836 13 H s
84 1.015975 4 H s 250 0.989193 11 N s
Vector 56 Occ=0.000000D+00 E=-1.281330D-01
MO Center= -4.1D-01, -2.5D-01, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.355495 6 N s 159 -3.293811 7 N s
107 2.308948 5 C py 68 -2.001735 3 O s
161 1.974424 7 N py 196 -1.874922 9 C s
42 -1.860079 2 N px 41 1.695965 2 N s
44 1.549488 2 N pz 277 1.474348 13 H s
Vector 57 Occ=0.000000D+00 E=-1.208861D-01
MO Center= -2.3D-01, 8.8D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.122545 6 N s 159 -1.880674 7 N s
176 -1.759246 8 H s 107 1.544820 5 C py
42 1.520046 2 N px 41 1.499836 2 N s
162 -1.371495 7 N pz 161 1.329419 7 N py
106 -1.151177 5 C px 105 -1.007428 5 C s
Vector 58 Occ=0.000000D+00 E=-1.184665D-01
MO Center= 2.6D-01, -8.6D-01, 6.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.379503 9 C s 250 -3.150270 11 N s
267 -3.011755 12 H s 107 -1.629167 5 C py
252 -1.261917 11 N py 85 1.221097 4 H s
198 -1.138626 9 C py 176 1.104648 8 H s
68 0.980635 3 O s 162 0.897036 7 N pz
Vector 59 Occ=0.000000D+00 E=-1.116079D-01
MO Center= -2.2D-01, 4.0D-01, 3.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.458347 11 N s 196 -2.407892 9 C s
105 2.350676 5 C s 160 -1.807313 7 N px
133 1.549976 6 N px 197 1.437003 9 C px
14 1.244239 1 O s 108 -1.086307 5 C pz
43 0.995874 2 N py 159 0.809722 7 N s
Vector 60 Occ=0.000000D+00 E=-1.072269D-01
MO Center= 7.7D-01, 3.4D-01, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.014832 5 C s 196 -6.869156 9 C s
108 -5.618050 5 C pz 132 -4.968954 6 N s
199 -3.808169 9 C pz 106 3.236565 5 C px
159 3.123752 7 N s 43 2.598742 2 N py
14 2.209504 1 O s 267 -2.071901 12 H s
Vector 61 Occ=0.000000D+00 E=-1.037103D-01
MO Center= -1.8D-01, -7.6D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.818374 9 C s 41 -5.132471 2 N s
159 -4.530929 7 N s 108 4.366413 5 C pz
132 3.219770 6 N s 199 3.225058 9 C pz
107 -2.862787 5 C py 267 -2.725941 12 H s
105 -2.651605 5 C s 14 2.570653 1 O s
Vector 62 Occ=0.000000D+00 E=-9.890580D-02
MO Center= 1.0D-01, 1.4D+00, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.055007 5 C s 159 4.517655 7 N s
132 -3.509299 6 N s 196 -3.344978 9 C s
199 -2.378457 9 C pz 176 -2.232120 8 H s
43 -2.161364 2 N py 108 -1.818082 5 C pz
250 -1.737303 11 N s 107 1.473535 5 C py
Vector 63 Occ=0.000000D+00 E=-9.130303D-02
MO Center= -1.4D-01, 8.0D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.278368 9 C s 105 -9.353464 5 C s
159 5.996592 7 N s 132 -5.334114 6 N s
107 -4.385925 5 C py 108 4.118829 5 C pz
135 3.674238 6 N pz 199 3.253941 9 C pz
162 3.040398 7 N pz 160 -2.922659 7 N px
Vector 64 Occ=0.000000D+00 E=-8.041769D-02
MO Center= -6.3D-01, -8.1D-01, 6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.727318 5 C py 196 -5.260070 9 C s
41 4.502836 2 N s 132 4.263014 6 N s
43 -3.903548 2 N py 159 -2.949864 7 N s
162 -2.905369 7 N pz 250 2.802249 11 N s
108 -2.605614 5 C pz 252 -2.592065 11 N py
Vector 65 Occ=0.000000D+00 E=-7.384296D-02
MO Center= -1.5D-01, -1.8D-01, 4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.801784 7 N s 132 -5.053540 6 N s
196 3.719346 9 C s 108 3.570765 5 C pz
43 3.137434 2 N py 14 2.279481 1 O s
107 -2.270573 5 C py 162 2.274367 7 N pz
106 2.122542 5 C px 133 -2.089712 6 N px
Vector 66 Occ=0.000000D+00 E=-6.376723D-02
MO Center= 5.4D-01, -9.5D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.832140 7 N s 105 -7.087961 5 C s
132 -4.449927 6 N s 135 3.220493 6 N pz
41 2.918992 2 N s 108 2.570016 5 C pz
68 2.531140 3 O s 44 -2.441472 2 N pz
134 -2.334073 6 N py 196 2.252447 9 C s
Vector 67 Occ=0.000000D+00 E=-5.545663D-02
MO Center= 2.0D-01, -3.7D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.935638 2 N s 159 8.894415 7 N s
196 -7.689712 9 C s 105 -7.502111 5 C s
250 7.480865 11 N s 132 -4.269566 6 N s
68 -3.610401 3 O s 101 -3.064283 5 C s
108 -2.906515 5 C pz 43 2.742496 2 N py
Vector 68 Occ=0.000000D+00 E=-5.067155D-02
MO Center= 2.7D-01, -4.3D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.086219 9 C s 105 -7.804109 5 C s
132 -7.242210 6 N s 159 6.597325 7 N s
253 4.884288 11 N pz 44 4.637524 2 N pz
68 -2.752921 3 O s 41 2.568224 2 N s
198 -2.541186 9 C py 252 -2.457316 11 N py
Vector 69 Occ=0.000000D+00 E=-4.572547D-02
MO Center= 4.0D-02, -5.3D-02, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.361091 2 N s 161 -2.573017 7 N py
44 2.256017 2 N pz 159 -2.265306 7 N s
175 2.124596 8 H s 132 -2.097868 6 N s
68 -2.060940 3 O s 250 1.969669 11 N s
251 -1.877656 11 N px 42 -1.824828 2 N px
Vector 70 Occ=0.000000D+00 E=-3.689171D-02
MO Center= -2.9D-01, -9.2D-02, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.313872 5 C s 196 -8.705761 9 C s
159 5.328948 7 N s 41 -4.981820 2 N s
108 -3.425240 5 C pz 253 -3.065564 11 N pz
42 2.431684 2 N px 44 2.022177 2 N pz
135 1.867510 6 N pz 101 1.789216 5 C s
Vector 71 Occ=0.000000D+00 E=-3.369759D-02
MO Center= -3.4D-01, -3.2D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.168292 7 N s 132 -10.909915 6 N s
135 5.057961 6 N pz 43 -4.512796 2 N py
134 -4.001779 6 N py 250 -3.492903 11 N s
162 3.375457 7 N pz 44 -2.630229 2 N pz
133 -2.363678 6 N px 68 2.283209 3 O s
Vector 72 Occ=0.000000D+00 E=-2.571687D-02
MO Center= -6.2D-02, -4.8D-01, 5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.333307 2 N s 105 -10.519162 5 C s
196 7.984929 9 C s 42 6.778178 2 N px
44 -6.167953 2 N pz 250 -4.753198 11 N s
132 -4.234999 6 N s 106 -2.690921 5 C px
199 2.578233 9 C pz 251 2.474253 11 N px
Vector 73 Occ=0.000000D+00 E=-2.196325D-02
MO Center= 8.3D-02, -3.9D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.136428 2 N s 108 -9.962868 5 C pz
250 -8.629271 11 N s 106 5.502334 5 C px
107 5.029659 5 C py 14 -4.647353 1 O s
196 -4.312688 9 C s 15 3.609979 1 O px
276 3.549790 13 H s 132 -3.058394 6 N s
Vector 74 Occ=0.000000D+00 E=-1.780387D-02
MO Center= 3.8D-01, 2.9D-01, -5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -9.745011 6 N s 41 9.106860 2 N s
250 5.865465 11 N s 198 4.965550 9 C py
252 -4.836787 11 N py 108 -4.572652 5 C pz
162 4.168477 7 N pz 159 3.934341 7 N s
266 -3.940591 12 H s 107 3.911362 5 C py
Vector 75 Occ=0.000000D+00 E=-2.479491D-03
MO Center= -5.5D-02, -1.2D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.350922 9 C s 132 8.292450 6 N s
159 -8.149870 7 N s 108 6.315142 5 C pz
105 -5.880167 5 C s 162 -5.012185 7 N pz
135 -4.904370 6 N pz 43 4.093768 2 N py
198 -3.961813 9 C py 44 -3.636825 2 N pz
Vector 76 Occ=0.000000D+00 E= 7.419860D-03
MO Center= -3.8D-01, 1.8D-01, 2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.463530 11 N s 105 -11.259571 5 C s
159 -11.112011 7 N s 108 10.584159 5 C pz
196 8.102100 9 C s 106 -8.018384 5 C px
43 -6.429780 2 N py 107 6.302641 5 C py
14 -5.795900 1 O s 68 5.163774 3 O s
Vector 77 Occ=0.000000D+00 E= 2.411382D-02
MO Center= 8.8D-02, 5.4D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -22.177347 9 C s 41 20.271918 2 N s
132 -18.049637 6 N s 105 17.108417 5 C s
108 -13.264210 5 C pz 159 11.493494 7 N s
107 10.584523 5 C py 106 6.313352 5 C px
199 -5.117317 9 C pz 14 -4.808568 1 O s
Vector 78 Occ=0.000000D+00 E= 3.423796D-02
MO Center= 6.6D-01, 5.9D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.405683 6 N s 159 -14.514756 7 N s
196 8.983000 9 C s 108 7.081496 5 C pz
105 -6.403190 5 C s 135 -4.873016 6 N pz
41 -4.741322 2 N s 197 -3.688962 9 C px
43 -2.314108 2 N py 161 2.252672 7 N py
Vector 79 Occ=0.000000D+00 E= 4.162636D-02
MO Center= 1.9D-01, 3.8D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.446764 7 N s 134 -5.541765 6 N py
266 -4.707860 12 H s 252 -4.681108 11 N py
43 -4.519543 2 N py 107 3.779309 5 C py
135 3.511952 6 N pz 132 -3.326369 6 N s
108 -3.293938 5 C pz 14 -2.700711 1 O s
Vector 80 Occ=0.000000D+00 E= 4.623027D-02
MO Center= -2.1D-01, 6.7D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 37.316781 6 N s 159 -36.728137 7 N s
41 16.405823 2 N s 162 -10.304668 7 N pz
135 -9.324710 6 N pz 196 -9.050345 9 C s
108 -8.827646 5 C pz 105 6.636848 5 C s
14 -5.886501 1 O s 160 5.483835 7 N px
Vector 81 Occ=0.000000D+00 E= 7.097934D-02
MO Center= 1.7D-01, 7.7D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.795616 7 N s 161 -11.446433 7 N py
132 -9.819243 6 N s 41 8.973400 2 N s
252 -8.378506 11 N py 250 -6.659463 11 N s
43 5.352601 2 N py 134 5.283883 6 N py
266 -4.704845 12 H s 223 -4.068509 10 O s
Vector 82 Occ=0.000000D+00 E= 7.724437D-02
MO Center= 4.5D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.287358 6 N s 159 -10.832633 7 N s
250 6.719093 11 N s 162 -6.624966 7 N pz
161 5.533135 7 N py 105 5.059254 5 C s
196 -4.596075 9 C s 223 -4.029472 10 O s
175 -3.720687 8 H s 44 3.355540 2 N pz
Vector 83 Occ=0.000000D+00 E= 8.473419D-02
MO Center= 9.4D-01, -1.5D-01, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.690317 7 N s 132 -21.804250 6 N s
14 -11.264793 1 O s 43 -9.377657 2 N py
135 8.895667 6 N pz 134 -7.162298 6 N py
162 7.072881 7 N pz 223 -6.080409 10 O s
42 5.267103 2 N px 68 4.991216 3 O s
Vector 84 Occ=0.000000D+00 E= 8.781323D-02
MO Center= 1.1D+00, 6.9D-01, -2.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 30.879760 5 C s 196 -29.543737 9 C s
132 -26.772466 6 N s 159 24.448882 7 N s
108 -12.556724 5 C pz 199 -12.082375 9 C pz
14 7.987658 1 O s 106 7.552174 5 C px
197 5.909485 9 C px 43 5.469190 2 N py
Vector 85 Occ=0.000000D+00 E= 9.347116D-02
MO Center= 5.4D-01, 4.1D-02, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.225017 5 C s 196 -12.029219 9 C s
159 8.185560 7 N s 132 -6.726478 6 N s
108 -6.218508 5 C pz 107 5.542511 5 C py
14 4.619420 1 O s 199 -4.499244 9 C pz
197 3.504655 9 C px 266 -3.455749 12 H s
Vector 86 Occ=0.000000D+00 E= 1.071153D-01
MO Center= -5.0D-01, -9.0D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.713520 2 N s 132 -16.274632 6 N s
68 -15.087600 3 O s 159 14.426787 7 N s
14 -12.535591 1 O s 196 -10.426244 9 C s
44 8.671910 2 N pz 108 -7.477422 5 C pz
105 6.357398 5 C s 223 6.255357 10 O s
Vector 87 Occ=0.000000D+00 E= 1.228266D-01
MO Center= 2.0D-01, 1.1D-01, -4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.380759 11 N py 161 4.410694 7 N py
250 3.928478 11 N s 196 -3.439352 9 C s
68 -3.066945 3 O s 159 -3.050418 7 N s
266 2.506865 12 H s 105 2.481016 5 C s
44 2.206134 2 N pz 108 -1.997971 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.440127D-01
MO Center= -5.9D-01, -5.9D-01, 9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 41.437440 7 N s 132 -32.032051 6 N s
68 21.940318 3 O s 135 16.131213 6 N pz
41 -15.000956 2 N s 134 -11.697539 6 N py
162 10.909911 7 N pz 14 -10.235467 1 O s
84 -9.216086 4 H s 43 -8.872204 2 N py
Vector 89 Occ=0.000000D+00 E= 1.612233D-01
MO Center= 9.4D-02, 5.3D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.118562 7 N s 132 -19.085658 6 N s
196 -8.070495 9 C s 68 -7.389447 3 O s
105 5.757313 5 C s 41 5.384990 2 N s
175 -5.349475 8 H s 135 4.540219 6 N pz
84 4.431600 4 H s 162 3.733191 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.808259D-01
MO Center= -9.5D-01, 4.4D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 63.326340 7 N s 132 -51.775090 6 N s
135 23.668618 6 N pz 162 15.617035 7 N pz
134 -14.383623 6 N py 133 -10.194264 6 N px
160 -9.324980 7 N px 70 -6.573430 3 O py
71 5.784454 3 O pz 84 -5.368295 4 H s
Vector 91 Occ=0.000000D+00 E= 2.076724D-01
MO Center= -4.2D-01, -1.1D+00, 9.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -18.706183 7 N s 132 17.361128 6 N s
43 -10.753747 2 N py 14 -10.648194 1 O s
68 8.347085 3 O s 135 -5.990321 6 N pz
107 4.911231 5 C py 250 4.240045 11 N s
42 4.065625 2 N px 162 -4.044628 7 N pz
Vector 92 Occ=0.000000D+00 E= 2.144830D-01
MO Center= -3.6D-01, -1.2D+00, 9.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 4.345866 13 H s 68 3.415404 3 O s
101 -2.657919 5 C s 41 -2.414504 2 N s
196 -2.118957 9 C s 16 1.816425 1 O py
107 1.678648 5 C py 108 -1.527422 5 C pz
275 -1.448862 13 H s 39 1.428677 2 N py
Vector 93 Occ=0.000000D+00 E= 2.465159D-01
MO Center= -4.8D-01, -4.2D-01, 1.0D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.133504 2 N s 68 -9.797697 3 O s
132 -9.746053 6 N s 159 9.056669 7 N s
196 -8.755615 9 C s 108 -8.316911 5 C pz
44 7.430616 2 N pz 84 -4.767379 4 H s
105 4.161571 5 C s 107 4.162643 5 C py
Vector 94 Occ=0.000000D+00 E= 2.475012D-01
MO Center= -1.6D-01, -5.0D-01, 2.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.585963 7 N s 132 -19.426553 6 N s
196 -13.984014 9 C s 41 11.155397 2 N s
105 11.162116 5 C s 108 -10.675113 5 C pz
68 -9.957759 3 O s 135 8.800437 6 N pz
44 7.889407 2 N pz 250 -5.961337 11 N s
Vector 95 Occ=0.000000D+00 E= 2.575600D-01
MO Center= 6.5D-02, -3.6D-01, 1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.741726 7 N s 68 16.382310 3 O s
43 -10.897097 2 N py 132 -10.823779 6 N s
250 -9.188201 11 N s 14 -8.834236 1 O s
135 8.241841 6 N pz 41 -7.605532 2 N s
134 -7.238063 6 N py 42 7.010384 2 N px
Vector 96 Occ=0.000000D+00 E= 2.666121D-01
MO Center= -4.7D-02, 6.6D-01, -3.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.469277 11 N s 14 5.302480 1 O s
175 -5.247809 8 H s 132 5.123089 6 N s
44 4.545497 2 N pz 196 -4.278254 9 C s
68 -4.074629 3 O s 42 -3.393059 2 N px
41 -3.224391 2 N s 161 3.192070 7 N py
Vector 97 Occ=0.000000D+00 E= 2.764353D-01
MO Center= 3.5D-01, 4.9D-01, -8.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.972188 7 N s 68 -3.820126 3 O s
43 3.774241 2 N py 14 3.621244 1 O s
132 3.265872 6 N s 135 -2.729354 6 N pz
42 -2.702405 2 N px 175 -1.983557 8 H s
161 1.844978 7 N py 134 1.817642 6 N py
Vector 98 Occ=0.000000D+00 E= 2.829078D-01
MO Center= 4.4D-01, 6.0D-01, -9.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.658096 11 N s 175 7.795190 8 H s
161 -7.726910 7 N py 266 -6.617344 12 H s
159 -4.394798 7 N s 252 -3.571147 11 N py
105 -3.322422 5 C s 198 3.299805 9 C py
246 3.181440 11 N s 101 -2.757021 5 C s
Vector 99 Occ=0.000000D+00 E= 2.983065D-01
MO Center= 5.3D-01, -2.1D-01, -7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.491707 7 N s 132 5.366830 6 N s
101 2.432943 5 C s 135 -1.929465 6 N pz
192 1.855421 9 C s 162 -1.597878 7 N pz
223 -1.397582 10 O s 41 1.324428 2 N s
253 -1.330457 11 N pz 14 -1.273282 1 O s
Vector 100 Occ=0.000000D+00 E= 3.174576D-01
MO Center= -1.7D-01, 7.7D-02, -1.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.651396 2 N s 196 -10.085393 9 C s
108 -9.530328 5 C pz 105 8.943966 5 C s
132 -6.599217 6 N s 106 5.250077 5 C px
101 -5.002473 5 C s 104 -4.492292 5 C pz
107 4.144641 5 C py 250 -4.079901 11 N s
Vector 101 Occ=0.000000D+00 E= 3.324049D-01
MO Center= 2.3D-01, -2.6D-02, -2.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.442510 2 N s 105 -5.884903 5 C s
132 5.266816 6 N s 68 -4.459522 3 O s
14 -4.331913 1 O s 266 -4.288468 12 H s
159 -4.164760 7 N s 101 3.931591 5 C s
103 -3.864168 5 C py 196 3.373702 9 C s
Vector 102 Occ=0.000000D+00 E= 3.372424D-01
MO Center= 8.2D-02, 7.6D-01, -6.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.921994 2 N s 159 4.312436 7 N s
105 -2.870598 5 C s 104 -2.390013 5 C pz
102 2.173702 5 C px 134 -1.869342 6 N py
250 -1.869167 11 N s 162 1.847847 7 N pz
108 -1.793109 5 C pz 132 -1.726573 6 N s
Vector 103 Occ=0.000000D+00 E= 3.441837D-01
MO Center= -1.3D-01, 3.5D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.569741 7 N s 132 -8.073007 6 N s
250 -4.152290 11 N s 135 3.536361 6 N pz
104 -3.112513 5 C pz 102 2.678101 5 C px
105 -2.521507 5 C s 42 -2.506082 2 N px
106 2.291732 5 C px 14 2.239422 1 O s
Vector 104 Occ=0.000000D+00 E= 3.628496D-01
MO Center= 9.0D-02, 3.7D-01, -2.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.620237 2 N s 108 -6.235888 5 C pz
101 -6.174393 5 C s 196 -5.770610 9 C s
159 5.424799 7 N s 250 -5.301358 11 N s
68 -4.418627 3 O s 192 4.371005 9 C s
194 -4.310836 9 C py 162 -3.343271 7 N pz
Vector 105 Occ=0.000000D+00 E= 3.858548D-01
MO Center= -3.6D-01, -1.0D-01, 6.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.673251 5 C s 250 -6.052297 11 N s
101 5.297573 5 C s 108 -4.218435 5 C pz
41 3.708521 2 N s 196 -3.265707 9 C s
246 -2.970032 11 N s 252 -2.919897 11 N py
106 2.880297 5 C px 266 -2.729413 12 H s
Vector 106 Occ=0.000000D+00 E= 3.876791D-01
MO Center= -2.9D-01, 3.7D-02, 5.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.891639 2 N s 250 -7.759721 11 N s
105 6.154781 5 C s 108 -5.441334 5 C pz
14 -4.405246 1 O s 68 -4.372402 3 O s
196 -4.333535 9 C s 101 3.785155 5 C s
252 -3.315905 11 N py 194 -3.271847 9 C py
Vector 107 Occ=0.000000D+00 E= 3.992253D-01
MO Center= -1.9D-01, 1.9D-02, 3.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.348025 2 N py 159 -7.823228 7 N s
196 6.667067 9 C s 14 6.522048 1 O s
104 -5.602386 5 C pz 105 -5.154790 5 C s
134 3.973700 6 N py 135 -3.713843 6 N pz
107 -3.657557 5 C py 37 3.481268 2 N s
Vector 108 Occ=0.000000D+00 E= 4.177080D-01
MO Center= -6.8D-02, 1.5D-01, -3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.282147 2 N s 105 -5.509439 5 C s
14 -4.590615 1 O s 161 -4.359649 7 N py
252 -4.212004 11 N py 250 -3.807928 11 N s
107 3.704750 5 C py 175 3.537435 8 H s
104 -3.456174 5 C pz 155 3.155613 7 N s
Vector 109 Occ=0.000000D+00 E= 4.291588D-01
MO Center= 2.5D-01, 4.4D-01, 3.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.073686 2 N s 132 -7.954267 6 N s
250 -6.187166 11 N s 252 -6.115005 11 N py
161 -5.883831 7 N py 104 -4.290319 5 C pz
101 4.086248 5 C s 155 3.812991 7 N s
175 3.827682 8 H s 128 -3.651614 6 N s
Vector 110 Occ=0.000000D+00 E= 4.347776D-01
MO Center= -8.6D-02, 3.1D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.822711 7 N s 132 -20.593786 6 N s
105 19.813986 5 C s 196 -15.050930 9 C s
101 10.993257 5 C s 108 -9.144807 5 C pz
135 7.964026 6 N pz 41 -6.438333 2 N s
250 -5.006537 11 N s 106 4.884998 5 C px
Vector 111 Occ=0.000000D+00 E= 4.528743D-01
MO Center= -3.7D-01, 6.7D-01, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.406005 7 N s 135 -2.323456 6 N pz
14 2.205401 1 O s 42 -2.061412 2 N px
106 1.850139 5 C px 41 1.610329 2 N s
68 -1.537669 3 O s 161 -1.304681 7 N py
132 1.284112 6 N s 133 -1.250002 6 N px
Vector 112 Occ=0.000000D+00 E= 4.636521D-01
MO Center= 2.5D-01, 4.3D-01, -7.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.266618 9 C s 196 9.797969 9 C s
223 -9.051416 10 O s 101 6.765252 5 C s
105 -6.082013 5 C s 103 5.326362 5 C py
195 -4.955453 9 C pz 219 -4.193988 10 O s
132 -3.799756 6 N s 108 3.408786 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.836067D-01
MO Center= 2.2D-01, -3.2D-01, -4.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.876456 6 N s 159 -13.668914 7 N s
41 -10.457307 2 N s 196 6.634961 9 C s
135 -6.345428 6 N pz 192 4.587048 9 C s
162 -4.537931 7 N pz 101 4.368710 5 C s
103 -4.112077 5 C py 252 -4.069002 11 N py
Vector 114 Occ=0.000000D+00 E= 4.900474D-01
MO Center= -1.7D-01, -1.6D-01, 5.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.362830 6 N s 159 -6.061829 7 N s
41 -4.743181 2 N s 196 2.423622 9 C s
108 2.211167 5 C pz 133 1.939168 6 N px
135 -1.889734 6 N pz 68 1.854552 3 O s
37 1.635691 2 N s 10 -1.557926 1 O s
Vector 115 Occ=0.000000D+00 E= 5.125273D-01
MO Center= -2.0D-01, -1.0D+00, 4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.190521 2 N s 250 -6.677001 11 N s
192 6.412840 9 C s 101 4.940808 5 C s
14 -4.837669 1 O s 105 4.687319 5 C s
132 -3.581444 6 N s 108 -3.287886 5 C pz
248 -3.020609 11 N py 252 -2.494521 11 N py
Vector 116 Occ=0.000000D+00 E= 5.258250D-01
MO Center= 2.1D-02, 9.4D-01, -6.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.766892 6 N s 159 -15.677842 7 N s
223 -7.467828 10 O s 105 -5.974336 5 C s
162 -4.999999 7 N pz 192 5.006764 9 C s
195 -4.383818 9 C pz 250 4.247957 11 N s
196 4.210867 9 C s 194 4.088903 9 C py
Vector 117 Occ=0.000000D+00 E= 5.336043D-01
MO Center= 8.7D-02, -3.6D-01, -1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.011880 7 N s 132 -8.328064 6 N s
196 -5.464190 9 C s 105 4.701175 5 C s
192 -4.333528 9 C s 41 -4.282889 2 N s
14 3.684352 1 O s 250 3.084998 11 N s
161 -2.879319 7 N py 43 2.787641 2 N py
Vector 118 Occ=0.000000D+00 E= 5.460619D-01
MO Center= 4.8D-02, 1.2D-01, -2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.286029 2 N s 250 -7.319269 11 N s
192 6.684849 9 C s 159 -5.256752 7 N s
157 4.064397 7 N py 161 3.984455 7 N py
108 -3.861400 5 C pz 195 3.680136 9 C pz
196 3.501279 9 C s 248 -3.258001 11 N py
Vector 119 Occ=0.000000D+00 E= 5.559668D-01
MO Center= 2.5D-01, 2.9D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.611455 11 N s 192 1.603411 9 C s
41 1.302560 2 N s 102 1.171538 5 C px
108 -1.166833 5 C pz 247 -1.108756 11 N px
196 0.961161 9 C s 14 -0.934269 1 O s
135 0.870680 6 N pz 10 0.857990 1 O s
Vector 120 Occ=0.000000D+00 E= 5.807174D-01
MO Center= 1.5D-01, -6.8D-01, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.405418 6 N s 159 -10.306177 7 N s
101 -4.374733 5 C s 155 4.340495 7 N s
41 3.403855 2 N s 246 3.133932 11 N s
37 3.107904 2 N s 162 -3.067241 7 N pz
135 -2.710667 6 N pz 250 -2.349698 11 N s
Vector 121 Occ=0.000000D+00 E= 5.832772D-01
MO Center= 9.5D-02, -2.7D-01, 3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.322663 7 N s 132 -10.927870 6 N s
135 3.616819 6 N pz 37 -3.373540 2 N s
162 3.222936 7 N pz 196 -3.232955 9 C s
155 -3.187014 7 N s 101 3.142505 5 C s
223 2.897415 10 O s 14 -2.694540 1 O s
Vector 122 Occ=0.000000D+00 E= 6.222413D-01
MO Center= 1.5D-01, -2.6D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.664383 6 N s 105 7.206191 5 C s
196 -6.461702 9 C s 246 5.173534 11 N s
250 4.488572 11 N s 192 -4.183513 9 C s
104 4.040082 5 C pz 101 3.714843 5 C s
44 3.139402 2 N pz 41 -3.057858 2 N s
Vector 123 Occ=0.000000D+00 E= 6.454494D-01
MO Center= -2.7D-01, 3.5D-01, 4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.448954 6 N s 159 -8.386156 7 N s
68 -8.184850 3 O s 103 -5.880939 5 C py
43 5.588979 2 N py 161 -5.438029 7 N py
250 -5.043366 11 N s 252 -4.326106 11 N py
135 -4.182272 6 N pz 14 4.137051 1 O s
Vector 124 Occ=0.000000D+00 E= 6.595503D-01
MO Center= 8.7D-02, 2.7D-01, -3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.083349 2 N s 250 -4.721687 11 N s
132 -4.437272 6 N s 252 -4.327865 11 N py
248 -4.274431 11 N py 159 4.127060 7 N s
103 4.092275 5 C py 266 -3.843876 12 H s
155 -3.728928 7 N s 68 -3.646176 3 O s
Vector 125 Occ=0.000000D+00 E= 6.810866D-01
MO Center= 2.2D-01, 3.3D-02, -3.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.511708 6 N s 159 -9.575381 7 N s
41 -5.569741 2 N s 196 5.159227 9 C s
192 4.928793 9 C s 101 -3.682804 5 C s
128 3.131132 6 N s 161 2.916324 7 N py
108 2.804677 5 C pz 105 -2.692539 5 C s
Vector 126 Occ=0.000000D+00 E= 6.931695D-01
MO Center= -5.4D-02, 6.2D-02, 1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.380251 6 N s 159 -6.770245 7 N s
196 6.051262 9 C s 105 -4.128383 5 C s
192 3.681031 9 C s 250 -3.156359 11 N s
246 -2.730593 11 N s 107 -2.614251 5 C py
41 -2.568453 2 N s 103 -2.162445 5 C py
Vector 127 Occ=0.000000D+00 E= 7.014379D-01
MO Center= 2.0D-01, 1.2D-02, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.902532 11 N s 196 7.243225 9 C s
101 6.248523 5 C s 105 -4.856522 5 C s
161 4.219096 7 N py 41 -3.782033 2 N s
175 -3.708756 8 H s 108 3.318868 5 C pz
104 -2.928753 5 C pz 155 2.477410 7 N s
Vector 128 Occ=0.000000D+00 E= 7.110204D-01
MO Center= -7.5D-01, -9.3D-02, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.353504 7 N s 132 12.216758 6 N s
135 -3.908490 6 N pz 68 -3.642829 3 O s
14 3.608699 1 O s 39 3.212075 2 N py
103 -3.138574 5 C py 101 -2.692755 5 C s
41 2.563699 2 N s 162 -2.538523 7 N pz
Vector 129 Occ=0.000000D+00 E= 7.175747D-01
MO Center= -5.3D-01, -3.6D-01, 1.2D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.128237 1 O s 159 -7.123445 7 N s
192 -5.449156 9 C s 132 4.280040 6 N s
39 4.234273 2 N py 43 4.156077 2 N py
196 -4.033127 9 C s 68 -3.483540 3 O s
41 3.450749 2 N s 246 3.402604 11 N s
Vector 130 Occ=0.000000D+00 E= 7.363089D-01
MO Center= 2.3D-01, -4.9D-01, 4.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.811934 7 N s 132 -6.453552 6 N s
161 -5.190075 7 N py 250 -4.397166 11 N s
107 -3.346797 5 C py 155 -3.120287 7 N s
101 2.964471 5 C s 162 2.961125 7 N pz
175 2.657017 8 H s 41 -2.520610 2 N s
Vector 131 Occ=0.000000D+00 E= 7.621700D-01
MO Center= -4.0D-01, 3.8D-02, 7.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.341183 7 N s 132 -12.384454 6 N s
135 4.933542 6 N pz 101 4.125069 5 C s
162 3.920442 7 N pz 134 -3.439190 6 N py
37 2.790811 2 N s 64 -2.712229 3 O s
14 -2.509092 1 O s 160 -2.344493 7 N px
Vector 132 Occ=0.000000D+00 E= 7.740394D-01
MO Center= 1.6D-01, 2.6D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.278617 3 O s 132 4.500155 6 N s
159 -3.640254 7 N s 101 -3.547433 5 C s
14 -2.828117 1 O s 44 -2.630714 2 N pz
196 2.263841 9 C s 105 -2.224505 5 C s
41 -1.933491 2 N s 42 1.921795 2 N px
Vector 133 Occ=0.000000D+00 E= 7.888577D-01
MO Center= -1.0D-01, -3.7D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -3.780367 9 C s 132 -3.759898 6 N s
41 3.703166 2 N s 192 -3.042920 9 C s
246 2.991475 11 N s 103 2.920834 5 C py
39 -2.816917 2 N py 161 -2.806286 7 N py
134 2.765609 6 N py 105 2.688903 5 C s
Vector 134 Occ=0.000000D+00 E= 8.024279D-01
MO Center= 8.4D-01, 4.0D-01, -1.5D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.427320 7 N s 132 -8.889314 6 N s
135 4.358399 6 N pz 162 2.551864 7 N pz
134 -2.079222 6 N py 160 -2.003128 7 N px
14 1.836442 1 O s 39 1.791007 2 N py
192 -1.712584 9 C s 70 -1.544141 3 O py
Vector 135 Occ=0.000000D+00 E= 8.246640D-01
MO Center= 9.3D-01, 3.0D-01, -1.4D+00, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.336851 7 N s 132 12.532234 6 N s
192 8.127223 9 C s 41 6.143450 2 N s
135 -5.343536 6 N pz 162 -3.878120 7 N pz
223 -3.685491 10 O s 105 3.338364 5 C s
219 -3.347263 10 O s 133 2.810095 6 N px
Vector 136 Occ=0.000000D+00 E= 8.264082D-01
MO Center= 8.3D-01, 6.2D-01, -1.7D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.085860 6 N s 159 -15.157728 7 N s
105 -8.050570 5 C s 192 -7.151858 9 C s
196 7.087447 9 C s 223 4.771855 10 O s
37 -4.728441 2 N s 135 -4.389611 6 N pz
101 4.317159 5 C s 199 4.263265 9 C pz
Vector 137 Occ=0.000000D+00 E= 8.460950D-01
MO Center= 4.5D-02, -3.9D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -6.073400 6 N s 68 5.735733 3 O s
159 5.024908 7 N s 101 -4.158815 5 C s
44 -2.912638 2 N pz 38 2.749511 2 N px
155 -2.692154 7 N s 14 -2.580571 1 O s
12 -2.207903 1 O py 102 -2.204457 5 C px
Vector 138 Occ=0.000000D+00 E= 8.578521D-01
MO Center= -3.5D-02, 2.7D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.723208 7 N s 132 -12.422587 6 N s
101 -5.346276 5 C s 135 4.771735 6 N pz
162 3.085583 7 N pz 44 -2.915278 2 N pz
70 -2.563682 3 O py 246 2.485181 11 N s
14 2.462738 1 O s 41 -2.370168 2 N s
Vector 139 Occ=0.000000D+00 E= 8.699528D-01
MO Center= 4.8D-01, 3.8D-01, -9.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.913486 7 N s 132 -12.706507 6 N s
135 5.882103 6 N pz 162 4.393947 7 N pz
68 3.693446 3 O s 41 -3.557896 2 N s
134 -3.517629 6 N py 14 3.023702 1 O s
250 -2.885621 11 N s 44 -2.860595 2 N pz
Vector 140 Occ=0.000000D+00 E= 8.877038D-01
MO Center= 1.4D-01, -1.7D-01, 8.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.560288 2 N s 105 -7.094806 5 C s
101 -6.893392 5 C s 246 6.414014 11 N s
155 5.197733 7 N s 68 -5.121819 3 O s
196 4.868609 9 C s 250 4.618829 11 N s
195 -3.960223 9 C pz 103 3.763933 5 C py
Vector 141 Occ=0.000000D+00 E= 9.187191D-01
MO Center= -3.3D-02, 5.7D-01, -2.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.548694 6 N s 159 -9.523391 7 N s
128 -7.253651 6 N s 41 -7.008759 2 N s
196 6.519804 9 C s 101 6.061922 5 C s
155 5.864744 7 N s 103 5.798683 5 C py
68 5.357559 3 O s 192 -5.051134 9 C s
Vector 142 Occ=0.000000D+00 E= 9.362176D-01
MO Center= -2.0D-01, -7.8D-01, 5.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.956052 7 N s 101 4.703288 5 C s
104 -4.324648 5 C pz 250 -3.783238 11 N s
249 -3.512312 11 N pz 246 -3.287370 11 N s
43 3.130597 2 N py 132 2.916940 6 N s
14 2.703547 1 O s 102 2.567818 5 C px
Vector 143 Occ=0.000000D+00 E= 9.767889D-01
MO Center= -2.8D-01, -2.5D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -5.810050 5 C pz 37 5.767290 2 N s
41 4.967742 2 N s 246 -4.248899 11 N s
250 -3.611978 11 N s 102 3.461008 5 C px
192 3.138350 9 C s 196 2.847142 9 C s
105 -2.583726 5 C s 135 2.336906 6 N pz
Vector 144 Occ=0.000000D+00 E= 9.977136D-01
MO Center= 2.4D-01, -3.4D-01, -4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.463514 9 C s 101 9.078650 5 C s
249 -6.019851 11 N pz 41 -4.784322 2 N s
194 3.951283 9 C py 37 -3.583301 2 N s
248 3.172671 11 N py 246 3.056115 11 N s
247 2.946275 11 N px 195 -2.929347 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.018441D+00
MO Center= -1.7D-02, 2.2D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.710745 6 N s 194 -4.390601 9 C py
159 -3.960122 7 N s 158 -3.657099 7 N pz
84 3.294238 4 H s 161 -3.258264 7 N py
132 3.122373 6 N s 134 3.128275 6 N py
135 -2.910318 6 N pz 155 -2.789890 7 N s
Vector 146 Occ=0.000000D+00 E= 1.033585D+00
MO Center= -4.1D-02, -1.9D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.163709 7 N s 132 4.028506 6 N s
41 -3.410563 2 N s 252 3.067614 11 N py
161 2.769680 7 N py 266 2.297691 12 H s
175 -2.248205 8 H s 104 2.219889 5 C pz
246 2.111989 11 N s 250 1.827983 11 N s
Vector 147 Occ=0.000000D+00 E= 1.045868D+00
MO Center= -1.0D-01, -2.5D-01, 1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.767758 6 N s 104 3.320000 5 C pz
249 3.210332 11 N pz 158 -2.910086 7 N pz
194 -2.899040 9 C py 37 -2.413791 2 N s
84 -2.365674 4 H s 159 2.280357 7 N s
155 -2.256593 7 N s 276 1.923539 13 H s
Vector 148 Occ=0.000000D+00 E= 1.052194D+00
MO Center= 1.2D-01, 6.5D-01, -3.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.443578 7 N s 132 -8.094584 6 N s
128 7.561226 6 N s 192 -6.720927 9 C s
158 -6.395276 7 N pz 156 3.995933 7 N px
194 -3.845234 9 C py 246 -3.808636 11 N s
250 -3.368863 11 N s 101 3.275944 5 C s
Vector 149 Occ=0.000000D+00 E= 1.075294D+00
MO Center= -1.3D-01, -3.4D-01, 5.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.592310 7 N s 101 8.435027 5 C s
132 -7.215471 6 N s 37 -6.627939 2 N s
84 -4.493814 4 H s 196 -4.485843 9 C s
105 4.380316 5 C s 68 4.115378 3 O s
41 -4.049639 2 N s 192 -3.787635 9 C s
Vector 150 Occ=0.000000D+00 E= 1.086230D+00
MO Center= 2.1D-01, 2.9D-01, -4.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.959629 7 N s 101 6.352017 5 C s
105 5.957064 5 C s 250 -5.912778 11 N s
132 -5.652956 6 N s 246 -5.590246 11 N s
196 -4.639410 9 C s 108 -4.093744 5 C pz
135 3.535879 6 N pz 84 -3.445517 4 H s
Vector 151 Occ=0.000000D+00 E= 1.147294D+00
MO Center= -4.2D-02, -1.5D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.830941 6 N s 159 -8.195327 7 N s
155 3.999122 7 N s 14 3.588830 1 O s
135 -3.533364 6 N pz 192 3.395120 9 C s
162 -3.213447 7 N pz 175 -2.876039 8 H s
41 -2.858265 2 N s 248 -2.812284 11 N py
Vector 152 Occ=0.000000D+00 E= 1.165323D+00
MO Center= -7.2D-03, 4.2D-01, -3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.925574 3 O s 101 -2.515223 5 C s
248 -2.366157 11 N py 194 -2.315201 9 C py
14 -2.154305 1 O s 103 2.159492 5 C py
43 -1.824095 2 N py 249 1.821237 11 N pz
250 -1.719001 11 N s 39 -1.655639 2 N py
Vector 153 Occ=0.000000D+00 E= 1.182975D+00
MO Center= 2.8D-01, 6.3D-01, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.404809 3 O s 14 4.102196 1 O s
175 -3.435733 8 H s 103 -3.157068 5 C py
249 -3.127570 11 N pz 101 2.996888 5 C s
194 2.760038 9 C py 157 2.714152 7 N py
219 -2.719310 10 O s 161 2.591568 7 N py
Vector 154 Occ=0.000000D+00 E= 1.236588D+00
MO Center= -1.2D-02, -9.5D-01, 6.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.491092 2 N s 14 -8.993157 1 O s
159 8.340865 7 N s 68 -8.265636 3 O s
132 -7.362280 6 N s 108 -5.078065 5 C pz
196 -4.367404 9 C s 252 -4.063298 11 N py
266 -4.065868 12 H s 10 3.913401 1 O s
Vector 155 Occ=0.000000D+00 E= 1.245154D+00
MO Center= 6.0D-02, 3.8D-01, -3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.051725 2 N s 68 -5.719105 3 O s
159 2.649469 7 N s 132 -2.635674 6 N s
196 -2.436948 9 C s 14 -2.360113 1 O s
108 -2.365236 5 C pz 44 2.297359 2 N pz
64 1.842710 3 O s 42 -1.424345 2 N px
Vector 156 Occ=0.000000D+00 E= 1.270458D+00
MO Center= 8.7D-02, 2.3D-01, -2.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.364560 9 C s 157 4.084362 7 N py
101 3.465222 5 C s 14 -3.096761 1 O s
43 -3.108579 2 N py 161 3.098362 7 N py
155 -2.956747 7 N s 37 -2.936444 2 N s
175 -2.919297 8 H s 39 -2.857400 2 N py
Vector 157 Occ=0.000000D+00 E= 1.301400D+00
MO Center= -1.8D-01, -1.7D-01, 4.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.746914 3 O s 192 7.537158 9 C s
14 -5.565050 1 O s 64 -4.487348 3 O s
43 -3.902098 2 N py 132 3.863769 6 N s
41 -3.618248 2 N s 37 3.407216 2 N s
44 -3.307678 2 N pz 248 -3.220509 11 N py
Vector 158 Occ=0.000000D+00 E= 1.304699D+00
MO Center= 9.8D-02, -2.6D-01, 9.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.699643 1 O s 68 -6.213828 3 O s
43 5.377959 2 N py 192 4.203183 9 C s
219 -4.168921 10 O s 159 -3.244922 7 N s
42 -3.099937 2 N px 195 -2.922888 9 C pz
246 -2.902411 11 N s 132 2.748439 6 N s
Vector 159 Occ=0.000000D+00 E= 1.321774D+00
MO Center= -3.9D-03, -1.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.323884 5 C s 196 -6.352119 9 C s
14 6.137661 1 O s 159 5.252856 7 N s
104 4.556441 5 C pz 132 -4.263545 6 N s
68 -3.876998 3 O s 246 3.669947 11 N s
41 -3.389602 2 N s 250 2.874608 11 N s
Vector 160 Occ=0.000000D+00 E= 1.345315D+00
MO Center= -3.2D-01, -1.3D-01, 7.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.472591 5 C s 37 -3.581703 2 N s
40 3.340750 2 N pz 132 2.808658 6 N s
103 -2.775992 5 C py 104 2.696718 5 C pz
41 -2.604192 2 N s 14 -2.150268 1 O s
159 -2.097748 7 N s 246 -1.957672 11 N s
Vector 161 Occ=0.000000D+00 E= 1.347881D+00
MO Center= -1.4D-01, 5.4D-02, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.490065 2 N s 103 6.426412 5 C py
104 -6.377541 5 C pz 132 -6.129537 6 N s
159 5.656993 7 N s 40 -5.372934 2 N pz
192 5.179733 9 C s 101 -4.899840 5 C s
41 3.971486 2 N s 135 3.446759 6 N pz
Vector 162 Occ=0.000000D+00 E= 1.363271D+00
MO Center= -2.4D-01, -1.8D-01, 5.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.429241 2 N s 41 5.281432 2 N s
159 -5.094577 7 N s 132 4.753530 6 N s
101 -4.551081 5 C s 104 -3.916894 5 C pz
246 -3.459468 11 N s 105 -3.232227 5 C s
130 -2.723491 6 N py 196 2.725468 9 C s
Vector 163 Occ=0.000000D+00 E= 1.373062D+00
MO Center= -3.9D-01, -5.2D-01, 9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.184528 3 O s 14 -5.871647 1 O s
132 5.867745 6 N s 159 -5.766007 7 N s
43 -5.452528 2 N py 44 -4.520411 2 N pz
64 -4.400087 3 O s 105 -4.395363 5 C s
196 4.309229 9 C s 42 3.847975 2 N px
Vector 164 Occ=0.000000D+00 E= 1.396569D+00
MO Center= 3.9D-01, 2.3D-01, -6.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.064212 9 C s 219 -7.976663 10 O s
128 -6.316039 6 N s 195 -5.553066 9 C pz
132 4.803345 6 N s 105 -4.589108 5 C s
41 4.275090 2 N s 223 -4.224706 10 O s
159 -4.032694 7 N s 158 3.516518 7 N pz
Vector 165 Occ=0.000000D+00 E= 1.405898D+00
MO Center= 2.2D-01, 1.5D-01, -4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.713582 5 C s 37 -6.141264 2 N s
246 -5.353104 11 N s 128 -5.251323 6 N s
159 4.166955 7 N s 105 4.138022 5 C s
250 -4.046247 11 N s 132 -3.741414 6 N s
249 -3.584122 11 N pz 40 3.544791 2 N pz
Vector 166 Occ=0.000000D+00 E= 1.463255D+00
MO Center= -2.5D-01, -1.3D-01, 4.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.431846 2 N s 101 -8.924269 5 C s
104 -6.410020 5 C pz 132 4.684582 6 N s
39 4.659504 2 N py 128 4.034261 6 N s
102 3.903973 5 C px 159 -3.685538 7 N s
14 3.606298 1 O s 105 -3.099806 5 C s
Vector 167 Occ=0.000000D+00 E= 1.509258D+00
MO Center= 5.0D-01, 3.6D-01, -9.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 -2.311756 9 C pz 128 2.296781 6 N s
132 2.226360 6 N s 103 -2.150822 5 C py
248 2.072619 11 N py 41 -2.057981 2 N s
105 -2.002447 5 C s 196 1.943565 9 C s
68 1.889674 3 O s 194 1.682962 9 C py
Vector 168 Occ=0.000000D+00 E= 1.531279D+00
MO Center= 5.9D-02, 2.0D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.813779 6 N s 155 -7.403352 7 N s
37 -6.697570 2 N s 41 -6.380212 2 N s
246 -5.059923 11 N s 159 4.755891 7 N s
265 4.617488 12 H s 131 -4.389763 6 N pz
101 4.030968 5 C s 104 4.001721 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.602443D+00
MO Center= -1.2D-01, 5.7D-01, -8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.062581 5 C s 246 -7.895171 11 N s
128 -7.785221 6 N s 192 6.024858 9 C s
41 -4.593440 2 N s 37 -3.824738 2 N s
130 3.110195 6 N py 132 -3.005280 6 N s
103 2.980880 5 C py 219 -2.604480 10 O s
Vector 170 Occ=0.000000D+00 E= 1.621354D+00
MO Center= 1.3D-01, 2.1D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.316017 6 N s 159 -11.957370 7 N s
246 -10.319406 11 N s 192 9.059470 9 C s
101 5.231366 5 C s 103 -5.002682 5 C py
195 3.863835 9 C pz 135 -3.494751 6 N pz
130 -3.221201 6 N py 37 -3.097133 2 N s
Vector 171 Occ=0.000000D+00 E= 1.634726D+00
MO Center= -3.0D-01, -3.7D-01, 7.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.601453 11 N s 128 -4.929176 6 N s
103 4.388449 5 C py 192 -4.369444 9 C s
132 -4.112536 6 N s 37 3.966183 2 N s
155 3.766138 7 N s 195 -3.462293 9 C pz
105 -3.056480 5 C s 159 2.834933 7 N s
Vector 172 Occ=0.000000D+00 E= 1.646136D+00
MO Center= 4.9D-02, 7.7D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.550666 7 N s 159 -14.602152 7 N s
128 -13.604024 6 N s 132 11.209448 6 N s
131 5.919814 6 N pz 195 -5.818495 9 C pz
158 4.819510 7 N pz 135 -4.699358 6 N pz
192 -4.115579 9 C s 162 -4.077586 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.662108D+00
MO Center= 2.4D-01, -6.3D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.726435 11 N s 192 -5.417924 9 C s
250 4.424220 11 N s 105 -3.278838 5 C s
104 3.201671 5 C pz 195 -2.826562 9 C pz
108 2.729902 5 C pz 196 2.692383 9 C s
157 -2.581472 7 N py 41 -2.538837 2 N s
Vector 174 Occ=0.000000D+00 E= 1.740144D+00
MO Center= 1.2D-01, 5.3D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.452316 11 N s 192 -4.985779 9 C s
196 -4.545714 9 C s 174 3.901804 8 H s
161 -3.725342 7 N py 155 -3.695853 7 N s
41 3.460067 2 N s 195 -3.387184 9 C pz
157 -3.210067 7 N py 101 -3.010226 5 C s
Vector 175 Occ=0.000000D+00 E= 1.766073D+00
MO Center= -2.3D-01, -7.5D-01, 9.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.797746 6 N s 10 3.667320 1 O s
41 3.546918 2 N s 275 -3.257865 13 H s
159 2.515814 7 N s 11 -2.362597 1 O px
174 -2.223679 8 H s 107 1.994183 5 C py
83 1.928635 4 H s 108 -1.844732 5 C pz
Vector 176 Occ=0.000000D+00 E= 1.780558D+00
MO Center= 9.9D-01, 6.8D-01, -1.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.503515 9 C d 0 220 1.237073 10 O px
275 1.070576 13 H s 10 -0.975365 1 O s
234 0.939746 10 O d 0 192 0.919341 9 C s
41 -0.811067 2 N s 132 0.760829 6 N s
222 0.714215 10 O pz 193 -0.635123 9 C px
Vector 177 Occ=0.000000D+00 E= 1.849333D+00
MO Center= 1.8D-01, 1.3D-01, -4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.935059 2 N s 103 4.585084 5 C py
155 4.045352 7 N s 128 -3.661833 6 N s
174 -3.548178 8 H s 104 -3.427318 5 C pz
37 3.246573 2 N s 40 -2.497957 2 N pz
159 -2.209530 7 N s 108 -2.111387 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.881565D+00
MO Center= -6.1D-02, -2.9D-01, 3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.601446 5 C s 105 4.409188 5 C s
250 -4.336881 11 N s 128 -3.953477 6 N s
265 -3.933611 12 H s 41 -3.285465 2 N s
83 -2.887266 4 H s 195 2.689347 9 C pz
132 -2.564670 6 N s 159 2.441948 7 N s
Vector 179 Occ=0.000000D+00 E= 1.902996D+00
MO Center= -1.6D-01, -8.3D-01, 6.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.917705 13 H s 10 -4.132359 1 O s
246 -3.817418 11 N s 37 2.797740 2 N s
174 -2.777159 8 H s 265 2.482264 12 H s
103 2.213455 5 C py 11 2.197005 1 O px
155 2.116435 7 N s 157 1.924745 7 N py
Vector 180 Occ=0.000000D+00 E= 1.946738D+00
MO Center= -5.3D-01, -7.1D-01, 1.4D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.291915 3 O s 83 -5.592733 4 H s
41 -4.452022 2 N s 39 -4.332800 2 N py
104 4.205536 5 C pz 250 3.793118 11 N s
132 -3.093279 6 N s 10 -2.961579 1 O s
66 -2.927646 3 O py 12 -2.824495 1 O py
Vector 181 Occ=0.000000D+00 E= 2.018518D+00
MO Center= -3.9D-01, -1.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.150321 1 O s 37 -5.471916 2 N s
132 -4.966175 6 N s 159 4.965841 7 N s
39 4.579309 2 N py 83 -4.136769 4 H s
64 3.258961 3 O s 196 -2.465546 9 C s
41 2.372633 2 N s 12 2.308138 1 O py
Vector 182 Occ=0.000000D+00 E= 2.049605D+00
MO Center= -7.8D-01, -4.9D-01, 1.7D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.486796 3 O s 132 -5.107391 6 N s
37 -5.066174 2 N s 159 4.524385 7 N s
41 3.669875 2 N s 128 -3.340764 6 N s
40 -3.280310 2 N pz 103 3.025025 5 C py
246 2.782138 11 N s 39 -2.761930 2 N py
Vector 183 Occ=0.000000D+00 E= 2.132391D+00
MO Center= -1.4D-01, -6.5D-01, 5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.283377 2 N s 64 -4.100261 3 O s
132 -3.496744 6 N s 159 3.426656 7 N s
101 -3.172614 5 C s 41 -3.011469 2 N s
83 2.477958 4 H s 10 -2.313348 1 O s
66 2.068685 3 O py 12 -1.869294 1 O py
Vector 184 Occ=0.000000D+00 E= 2.189858D+00
MO Center= 5.7D-01, 2.3D-01, -9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.874951 2 N s 37 -3.485109 2 N s
159 -2.645223 7 N s 64 2.527979 3 O s
206 -1.975267 9 C d -1 221 -1.639753 10 O py
14 -1.615403 1 O s 66 -1.444919 3 O py
107 1.267994 5 C py 68 -1.254297 3 O s
Vector 185 Occ=0.000000D+00 E= 2.224517D+00
MO Center= -4.2D-01, -3.5D-01, 9.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.364093 2 N s 196 -4.364137 9 C s
37 -3.896258 2 N s 68 -3.463848 3 O s
155 -3.375733 7 N s 219 3.261689 10 O s
105 2.935320 5 C s 195 2.638327 9 C pz
108 -2.543459 5 C pz 64 2.507559 3 O s
Vector 186 Occ=0.000000D+00 E= 2.283196D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.594992 10 O s 192 9.464427 9 C s
195 -4.813637 9 C pz 222 -4.623027 10 O pz
223 -4.526563 10 O s 159 -4.334409 7 N s
132 3.430911 6 N s 104 -3.225430 5 C pz
128 -3.142801 6 N s 193 2.661941 9 C px
Vector 187 Occ=0.000000D+00 E= 2.351051D+00
MO Center= -2.6D-01, -1.0D+00, 6.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.167268 2 N s 14 2.080410 1 O s
43 1.904337 2 N py 101 1.793894 5 C s
37 -1.593219 2 N s 192 -1.513756 9 C s
250 1.091384 11 N s 276 1.087581 13 H s
98 1.081580 5 C px 39 -1.057820 2 N py
Vector 188 Occ=0.000000D+00 E= 2.404189D+00
MO Center= 4.6D-01, 2.8D-02, -8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.005159 1 O s 43 1.817607 2 N py
192 -1.374666 9 C s 189 -1.366350 9 C px
276 1.217517 13 H s 68 -1.077449 3 O s
42 -1.062886 2 N px 250 1.047598 11 N s
41 -1.018442 2 N s 185 0.924573 9 C px
Vector 189 Occ=0.000000D+00 E= 2.429970D+00
MO Center= -1.0D+00, -6.1D-01, 2.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.385488 2 N s 68 -5.561648 3 O s
108 -4.180438 5 C pz 44 2.663039 2 N pz
196 -2.585231 9 C s 250 -2.375494 11 N s
128 2.312457 6 N s 104 -2.179993 5 C pz
106 1.987070 5 C px 39 1.907242 2 N py
Vector 190 Occ=0.000000D+00 E= 2.466667D+00
MO Center= -2.5D-03, -6.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.499006 1 O s 41 -2.398983 2 N s
43 1.228048 2 N py 159 -1.221835 7 N s
98 -1.164984 5 C px 250 1.138418 11 N s
275 -1.128260 13 H s 42 -0.946306 2 N px
192 -0.944681 9 C s 44 -0.850099 2 N pz
Vector 191 Occ=0.000000D+00 E= 2.601088D+00
MO Center= 4.0D-01, 6.4D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.348902 12 H s 248 4.034582 11 N py
101 -3.822595 5 C s 174 -3.758225 8 H s
105 -3.710175 5 C s 157 3.563460 7 N py
159 -3.555256 7 N s 132 3.402589 6 N s
250 2.566023 11 N s 196 2.114922 9 C s
Vector 192 Occ=0.000000D+00 E= 2.775013D+00
MO Center= 2.6D-01, 9.0D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.168283 7 N s 132 -8.141739 6 N s
250 6.463866 11 N s 192 -5.757234 9 C s
246 4.802628 11 N s 174 4.486217 8 H s
157 -4.295115 7 N py 41 -3.429333 2 N s
248 3.282881 11 N py 101 -3.105077 5 C s
Vector 193 Occ=0.000000D+00 E= 2.836721D+00
MO Center= 4.0D-01, 3.2D-01, -8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.729025 3 O s 200 -0.662759 9 C d -2
43 -0.657232 2 N py 14 -0.651392 1 O s
105 -0.622637 5 C s 132 0.615013 6 N s
128 0.572890 6 N s 42 0.563785 2 N px
196 0.540868 9 C s 275 -0.541759 13 H s
Vector 194 Occ=0.000000D+00 E= 2.850147D+00
MO Center= 2.3D-01, 1.6D-01, -5.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.745159 7 N s 101 -1.196075 5 C s
37 1.167906 2 N s 132 -1.035809 6 N s
246 0.913516 11 N s 192 -0.723855 9 C s
10 -0.641586 1 O s 155 -0.630311 7 N s
68 0.575610 3 O s 116 -0.558282 5 C d 0
Vector 195 Occ=0.000000D+00 E= 2.883712D+00
MO Center= 5.2D-01, 5.0D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.626232 11 N s 246 -3.117844 11 N s
192 3.043383 9 C s 159 -2.569476 7 N s
155 2.485202 7 N s 128 -2.333241 6 N s
219 -2.230322 10 O s 132 2.097932 6 N s
105 -1.958906 5 C s 41 -1.771736 2 N s
Vector 196 Occ=0.000000D+00 E= 2.909405D+00
MO Center= 3.2D-01, 1.4D-01, -6.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.951311 7 N s 132 -1.700787 6 N s
246 1.587239 11 N s 192 -1.541693 9 C s
219 0.778261 10 O s 68 -0.762156 3 O s
196 -0.733141 9 C s 265 -0.698603 12 H s
43 0.692446 2 N py 275 0.685290 13 H s
Vector 197 Occ=0.000000D+00 E= 2.941887D+00
MO Center= 2.6D-01, 1.2D-02, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.170537 5 C s 128 -2.777985 6 N s
37 -2.329861 2 N s 155 2.240748 7 N s
246 -2.184868 11 N s 41 2.011784 2 N s
105 -1.877044 5 C s 250 1.880087 11 N s
223 -1.588187 10 O s 159 -1.567896 7 N s
Vector 198 Occ=0.000000D+00 E= 3.010821D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.235483 7 N s 128 -0.981051 6 N s
202 -0.694705 9 C d 0 207 0.670029 9 C d 0
190 -0.616340 9 C py 40 -0.597451 2 N pz
130 0.589856 6 N py 132 -0.563845 6 N s
114 -0.524981 5 C d -2 103 0.515915 5 C py
Vector 199 Occ=0.000000D+00 E= 3.016489D+00
MO Center= 3.0D-01, 6.0D-01, -7.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.696607 7 N s 128 -4.162543 6 N s
103 3.227368 5 C py 37 2.376807 2 N s
132 -2.151483 6 N s 130 2.006806 6 N py
190 -1.877172 9 C py 249 1.879907 11 N pz
99 1.736964 5 C py 40 -1.550573 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.080994D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.334419 11 N s 159 -1.973696 7 N s
194 1.712550 9 C py 206 1.636617 9 C d -1
157 1.627079 7 N py 161 1.447009 7 N py
41 -1.432066 2 N s 198 1.264809 9 C py
101 -1.212777 5 C s 265 1.115700 12 H s
Vector 201 Occ=0.000000D+00 E= 3.118382D+00
MO Center= 2.3D-01, -1.5D-02, -3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.090444 6 N s 159 -3.408119 7 N s
128 2.909356 6 N s 101 -2.658958 5 C s
68 -2.316294 3 O s 37 -2.303867 2 N s
41 2.185146 2 N s 265 1.985694 12 H s
135 -1.959535 6 N pz 103 -1.842123 5 C py
Vector 202 Occ=0.000000D+00 E= 3.136730D+00
MO Center= 3.4D-01, 1.5D-01, -6.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.039223 5 C s 192 -4.400780 9 C s
159 -3.514283 7 N s 249 -3.218030 11 N pz
132 3.072626 6 N s 41 -2.744477 2 N s
196 2.136119 9 C s 104 -1.905630 5 C pz
246 -1.866892 11 N s 195 -1.746124 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.186895D+00
MO Center= -1.2D-02, 1.7D+00, -7.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.915912 7 N px 14 -0.761468 1 O s
101 0.745712 5 C s 148 -0.743918 7 N px
154 0.574037 7 N pz 43 -0.537029 2 N py
125 0.524510 6 N px 129 -0.514618 6 N px
41 0.509829 2 N s 177 0.499869 8 H px
Vector 204 Occ=0.000000D+00 E= 3.218575D+00
MO Center= -6.4D-02, 7.7D-02, 5.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.236957 7 N s 246 -4.053776 11 N s
132 -3.422634 6 N s 101 3.081526 5 C s
37 2.704961 2 N s 41 -2.704434 2 N s
104 -2.451589 5 C pz 250 -2.375124 11 N s
248 -2.322543 11 N py 105 1.913274 5 C s
Vector 205 Occ=0.000000D+00 E= 3.253290D+00
MO Center= 6.1D-02, 4.4D-02, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.698883 6 N s 248 4.250122 11 N py
250 3.799883 11 N s 101 -3.355281 5 C s
159 -3.291111 7 N s 195 -2.955078 9 C pz
41 -2.913859 2 N s 105 -2.893639 5 C s
155 2.839066 7 N s 37 2.627746 2 N s
Vector 206 Occ=0.000000D+00 E= 3.300855D+00
MO Center= 3.5D-01, -6.7D-02, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.845033 11 N s 37 -3.571939 2 N s
219 -3.017548 10 O s 101 2.180012 5 C s
191 -2.064391 9 C pz 39 -1.960526 2 N py
104 1.743106 5 C pz 195 -1.686998 9 C pz
100 1.615679 5 C pz 105 1.491281 5 C s
Vector 207 Occ=0.000000D+00 E= 3.345291D+00
MO Center= 1.3D-01, -6.8D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.217212 11 N s 37 -1.723770 2 N s
104 1.410822 5 C pz 248 1.099858 11 N py
219 -1.041442 10 O s 196 -0.915939 9 C s
250 0.882094 11 N s 159 0.802599 7 N s
195 -0.801684 9 C pz 103 -0.796712 5 C py
Vector 208 Occ=0.000000D+00 E= 3.354228D+00
MO Center= -6.7D-01, -7.0D-01, 1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.666529 11 N s 159 -1.844298 7 N s
132 1.669955 6 N s 195 -1.398698 9 C pz
219 -1.396014 10 O s 250 1.342294 11 N s
248 1.124957 11 N py 37 -1.106061 2 N s
14 0.846446 1 O s 223 -0.847842 10 O s
Vector 209 Occ=0.000000D+00 E= 3.389303D+00
MO Center= -4.0D-01, -5.6D-01, 8.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.136481 6 N s 159 -1.938130 7 N s
41 1.486650 2 N s 101 -1.385047 5 C s
246 1.355624 11 N s 34 -1.001641 2 N px
38 0.860102 2 N px 105 -0.852811 5 C s
248 0.829324 11 N py 30 0.773765 2 N px
Vector 210 Occ=0.000000D+00 E= 3.427417D+00
MO Center= -6.3D-01, -1.2D+00, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.639245 2 N s 159 -2.068298 7 N s
246 2.056614 11 N s 132 1.959015 6 N s
161 1.315986 7 N py 103 1.249373 5 C py
64 1.243037 3 O s 175 -1.169313 8 H s
42 1.065961 2 N px 14 -1.005177 1 O s
Vector 211 Occ=0.000000D+00 E= 3.437101D+00
MO Center= -2.4D-01, 1.2D+00, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.934465 6 N px 121 -0.707724 6 N px
177 -0.587010 8 H px 127 0.577254 6 N pz
106 -0.532341 5 C px 105 -0.492445 5 C s
42 0.486395 2 N px 246 -0.480648 11 N s
135 0.476389 6 N pz 133 0.473773 6 N px
Vector 212 Occ=0.000000D+00 E= 3.501508D+00
MO Center= 3.2D-01, 6.1D-01, -8.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.963709 6 N s 192 2.082700 9 C s
175 -1.821494 8 H s 161 1.705793 7 N py
41 -1.650697 2 N s 159 -1.501958 7 N s
157 1.362972 7 N py 219 -1.352775 10 O s
266 1.342999 12 H s 208 1.162712 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.544262D+00
MO Center= -6.2D-01, -1.9D+00, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.214289 2 N py 101 -0.953232 5 C s
278 0.900012 13 H px 14 0.750379 1 O s
250 0.749918 11 N s 134 0.741890 6 N py
159 -0.706837 7 N s 135 -0.583299 6 N pz
106 -0.570629 5 C px 279 -0.571341 13 H py
Vector 214 Occ=0.000000D+00 E= 3.570434D+00
MO Center= 1.0D-02, -1.8D-01, -3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.942383 7 N s 132 -2.406501 6 N s
104 1.826737 5 C pz 249 1.769634 11 N pz
37 -1.471919 2 N s 115 -1.461177 5 C d -1
219 1.406935 10 O s 247 -1.321504 11 N px
155 -1.305558 7 N s 196 -1.302288 9 C s
Vector 215 Occ=0.000000D+00 E= 3.573854D+00
MO Center= -5.5D-03, 1.0D+00, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.965591 11 N s 152 0.850269 7 N px
156 -0.784308 7 N px 41 -0.718624 2 N s
132 -0.720162 6 N s 249 0.718319 11 N pz
192 -0.688059 9 C s 43 0.683373 2 N py
125 -0.685964 6 N px 14 0.671118 1 O s
Vector 216 Occ=0.000000D+00 E= 3.632101D+00
MO Center= 5.8D-01, -4.3D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.642419 11 N s 248 1.158203 11 N py
37 -0.908553 2 N s 192 -0.894277 9 C s
246 0.867197 11 N s 247 0.838078 11 N px
243 -0.813135 11 N px 41 -0.804419 2 N s
249 0.781000 11 N pz 102 -0.690822 5 C px
Vector 217 Occ=0.000000D+00 E= 3.644603D+00
MO Center= -4.2D-01, -5.6D-02, 7.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.003888 6 N s 37 3.651519 2 N s
159 -3.068443 7 N s 105 -2.690409 5 C s
246 -2.505169 11 N s 101 -2.372825 5 C s
41 2.094074 2 N s 196 2.074328 9 C s
104 -1.991200 5 C pz 192 1.992318 9 C s
Vector 218 Occ=0.000000D+00 E= 3.685803D+00
MO Center= 5.6D-02, -4.6D-01, 9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.072240 5 C s 155 -2.443874 7 N s
192 2.420038 9 C s 266 -2.153321 12 H s
246 -1.604889 11 N s 128 1.452686 6 N s
252 -1.239744 11 N py 250 1.202221 11 N s
37 -1.162366 2 N s 158 -1.124657 7 N pz
Vector 219 Occ=0.000000D+00 E= 3.734145D+00
MO Center= -4.1D-01, -1.2D+00, 8.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.652012 7 N s 246 2.377494 11 N s
132 -2.213406 6 N s 276 -1.984295 13 H s
192 -1.787181 9 C s 39 -1.756168 2 N py
155 1.731833 7 N s 196 -1.567558 9 C s
37 -1.555973 2 N s 105 1.430076 5 C s
Vector 220 Occ=0.000000D+00 E= 3.743469D+00
MO Center= -2.9D-01, -1.2D-01, 4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.393588 2 N s 159 -4.110399 7 N s
101 -3.989103 5 C s 105 -3.238859 5 C s
196 3.043260 9 C s 104 -2.907372 5 C pz
132 2.563430 6 N s 41 2.361825 2 N s
246 -2.100767 11 N s 40 -1.617369 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.765733D+00
MO Center= -9.2D-01, -3.5D-01, 1.9D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.178722 5 C s 159 3.906085 7 N s
84 -3.072700 4 H s 246 -2.764276 11 N s
68 2.665840 3 O s 132 -2.622302 6 N s
192 2.520388 9 C s 155 -2.347225 7 N s
105 2.086378 5 C s 41 -1.916099 2 N s
Vector 222 Occ=0.000000D+00 E= 3.831636D+00
MO Center= 7.6D-01, -5.7D-01, -9.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.882417 9 C s 159 -5.243491 7 N s
132 4.638651 6 N s 196 2.536367 9 C s
105 -2.199193 5 C s 248 -1.964092 11 N py
249 1.932965 11 N pz 128 -1.786313 6 N s
161 1.614812 7 N py 103 1.567802 5 C py
Vector 223 Occ=0.000000D+00 E= 3.850000D+00
MO Center= 1.7D-01, 1.0D+00, -7.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.828653 5 C s 192 4.646463 9 C s
159 3.834861 7 N s 132 -3.326897 6 N s
246 -3.133880 11 N s 250 -2.557065 11 N s
105 2.433989 5 C s 158 2.155026 7 N pz
249 -1.974528 11 N pz 248 -1.881536 11 N py
Vector 224 Occ=0.000000D+00 E= 3.920095D+00
MO Center= -4.4D-01, -3.7D-01, 9.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.336760 6 N s 159 -4.408584 7 N s
128 2.171287 6 N s 246 -2.162144 11 N s
155 -2.072826 7 N s 250 -1.850090 11 N s
192 1.802363 9 C s 101 1.674423 5 C s
10 -1.625110 1 O s 158 -1.601446 7 N pz
Vector 225 Occ=0.000000D+00 E= 4.097471D+00
MO Center= -2.7D-01, 1.4D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.345041 6 N s 155 -2.289973 7 N s
101 -1.565705 5 C s 158 -1.435729 7 N pz
246 -1.356164 11 N s 103 -1.305459 5 C py
159 1.306992 7 N s 131 -1.170229 6 N pz
36 -1.093444 2 N pz 41 1.091899 2 N s
Vector 226 Occ=0.000000D+00 E= 4.287068D+00
MO Center= -3.4D-01, 1.7D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.572394 6 N s 159 4.954148 7 N s
132 -3.884794 6 N s 155 -3.882963 7 N s
41 2.200348 2 N s 68 -1.945886 3 O s
158 -1.935845 7 N pz 37 -1.726379 2 N s
192 1.655893 9 C s 131 -1.545472 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.318888D+00
MO Center= -1.3D-01, 1.4D+00, -4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.453137 7 N s 132 1.332730 6 N s
128 -0.724248 6 N s 155 0.668205 7 N s
165 -0.664189 7 N d 0 192 -0.664437 9 C s
138 0.497011 6 N d 0 170 0.450770 7 N d 0
105 -0.407241 5 C s 139 -0.398590 6 N d 1
Vector 228 Occ=0.000000D+00 E= 4.336134D+00
MO Center= 3.2D-01, 1.0D+00, -9.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.928973 6 N s 159 -3.583091 7 N s
192 -2.465273 9 C s 155 2.198266 7 N s
105 -2.091252 5 C s 196 2.090470 9 C s
219 2.001732 10 O s 174 -1.541594 8 H s
128 -1.317926 6 N s 246 1.236894 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362422D+00
MO Center= -1.6D-01, 4.5D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.514391 5 C s 37 -4.015556 2 N s
155 2.250067 7 N s 128 -1.926343 6 N s
159 -1.655879 7 N s 103 -1.509576 5 C py
158 1.416758 7 N pz 246 -1.416772 11 N s
40 1.383538 2 N pz 131 1.159439 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414384D+00
MO Center= -2.7D-01, 8.2D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.521953 6 N d -2 41 0.455390 2 N s
163 0.449801 7 N d -2 102 -0.409980 5 C px
275 -0.398481 13 H s 47 0.396300 2 N d 0
137 0.389157 6 N d -1 140 -0.388987 6 N d 2
247 0.378190 11 N px 141 -0.358424 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.449427D+00
MO Center= 1.0D-01, -1.4D-01, -9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.684121 7 N s 256 -0.600369 11 N d 0
192 0.567352 9 C s 14 -0.433794 1 O s
261 0.425128 11 N d 0 249 0.413423 11 N pz
64 -0.400239 3 O s 257 0.389176 11 N d 1
132 -0.383577 6 N s 49 0.372548 2 N d 2
Vector 232 Occ=0.000000D+00 E= 4.478946D+00
MO Center= -3.2D-01, -1.7D-01, 6.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
50 0.734518 2 N d -2 45 -0.727325 2 N d -2
10 0.687834 1 O s 39 0.557552 2 N py
192 -0.546494 9 C s 12 0.471651 1 O py
276 -0.434906 13 H s 41 0.392763 2 N s
128 -0.390208 6 N s 53 0.378475 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.520460D+00
MO Center= -3.7D-01, 2.9D-01, 5.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.862438 6 N s 103 -0.732878 5 C py
65 -0.577798 3 O px 61 0.526133 3 O px
57 -0.454352 3 O px 138 0.435668 6 N d 0
129 0.427303 6 N px 155 -0.409311 7 N s
47 -0.396025 2 N d 0 170 -0.386878 7 N d 0
Vector 234 Occ=0.000000D+00 E= 4.545400D+00
MO Center= 1.8D-02, 5.6D-01, -2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.284079 5 C s 128 -5.419665 6 N s
155 2.133447 7 N s 37 -1.784366 2 N s
103 1.763162 5 C py 105 1.625844 5 C s
246 -1.630719 11 N s 252 -1.312062 11 N py
130 1.219122 6 N py 250 -1.177710 11 N s
Vector 235 Occ=0.000000D+00 E= 4.561906D+00
MO Center= -5.9D-01, 3.5D-01, 9.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.155781 5 C s 128 -1.914122 6 N s
61 1.020194 3 O px 155 0.935934 7 N s
57 -0.817003 3 O px 37 -0.667037 2 N s
65 -0.612308 3 O px 158 0.602375 7 N pz
246 -0.597442 11 N s 129 -0.589499 6 N px
Vector 236 Occ=0.000000D+00 E= 4.580300D+00
MO Center= -9.4D-02, 8.6D-01, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.171619 2 N s 163 -0.631144 7 N d -2
168 0.590547 7 N d -2 14 -0.586052 1 O s
61 0.481693 3 O px 107 0.412730 5 C py
57 -0.388335 3 O px 102 -0.389734 5 C px
38 0.350475 2 N px 108 -0.339666 5 C pz
Vector 237 Occ=0.000000D+00 E= 4.588186D+00
MO Center= -1.8D-01, -1.3D+00, 1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.585117 5 C s 37 -2.597953 2 N s
246 -2.330278 11 N s 105 2.125134 5 C s
159 -1.677639 7 N s 14 -1.544821 1 O s
44 1.298682 2 N pz 43 -1.274841 2 N py
9 -1.182484 1 O pz 128 -1.097811 6 N s
Vector 238 Occ=0.000000D+00 E= 4.629257D+00
MO Center= 5.0D-01, 5.9D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.793493 6 N s 159 -3.451057 7 N s
155 3.052928 7 N s 246 -2.615687 11 N s
128 -1.742197 6 N s 135 -1.724777 6 N pz
131 1.708019 6 N pz 134 1.701599 6 N py
130 -1.609535 6 N py 158 1.552581 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.648427D+00
MO Center= 7.2D-01, 2.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.503369 6 N s 159 -1.258394 7 N s
41 -1.030089 2 N s 216 0.873658 10 O px
212 -0.700012 10 O px 220 -0.661993 10 O px
135 -0.608777 6 N pz 108 0.568820 5 C pz
218 0.531164 10 O pz 259 0.468111 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.677540D+00
MO Center= 1.2D-01, 1.9D-02, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.237913 6 N s 103 -0.780353 5 C py
41 -0.558678 2 N s 141 -0.560758 6 N d -2
37 -0.541042 2 N s 38 -0.535682 2 N px
114 -0.529469 5 C d -2 155 -0.528535 7 N s
101 0.516765 5 C s 159 -0.509706 7 N s
Vector 241 Occ=0.000000D+00 E= 4.697332D+00
MO Center= -2.6D-01, 9.7D-01, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.737565 6 N s 159 -4.842150 7 N s
37 -2.222323 2 N s 155 -2.088703 7 N s
192 2.039584 9 C s 130 -1.467361 6 N py
104 1.442009 5 C pz 195 1.412448 9 C pz
103 -1.326141 5 C py 128 1.329511 6 N s
Vector 242 Occ=0.000000D+00 E= 4.729551D+00
MO Center= 6.1D-01, 2.1D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.792980 10 O px 155 -0.670261 7 N s
212 -0.628573 10 O px 68 0.614619 3 O s
101 -0.601897 5 C s 134 -0.533780 6 N py
116 -0.528902 5 C d 0 159 0.496734 7 N s
263 0.496264 11 N d 2 218 0.486236 10 O pz
Vector 243 Occ=0.000000D+00 E= 4.788879D+00
MO Center= -1.8D-01, 5.0D-02, 3.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.084222 7 N s 132 -1.690529 6 N s
104 1.495214 5 C pz 155 -1.493799 7 N s
135 1.204213 6 N pz 101 -1.163191 5 C s
192 1.138632 9 C s 68 1.110677 3 O s
128 1.032214 6 N s 14 -0.924967 1 O s
Vector 244 Occ=0.000000D+00 E= 4.811264D+00
MO Center= 5.6D-02, 6.9D-01, -3.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.107162 7 N s 105 -2.383075 5 C s
128 -1.627312 6 N s 192 -1.508187 9 C s
196 1.257702 9 C s 250 1.152935 11 N s
131 1.119365 6 N pz 101 -1.109970 5 C s
130 -1.045788 6 N py 104 -1.031915 5 C pz
Vector 245 Occ=0.000000D+00 E= 4.831856D+00
MO Center= 4.4D-01, -2.8D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.554539 5 C s 41 -2.285446 2 N s
37 -2.028854 2 N s 128 -1.791390 6 N s
104 1.630449 5 C pz 132 1.613450 6 N s
40 1.299286 2 N pz 155 1.135448 7 N s
260 1.122290 11 N d -1 105 0.991113 5 C s
Vector 246 Occ=0.000000D+00 E= 4.885115D+00
MO Center= 3.3D-01, -4.3D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.425598 7 N s 101 2.145127 5 C s
132 -2.060771 6 N s 246 -1.623930 11 N s
135 1.386842 6 N pz 64 1.156782 3 O s
134 -1.025570 6 N py 155 -1.002189 7 N s
41 -0.984178 2 N s 104 -0.917698 5 C pz
Vector 247 Occ=0.000000D+00 E= 4.912061D+00
MO Center= -1.6D-01, -5.7D-02, 3.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.415136 2 N s 103 1.143901 5 C py
132 -1.095022 6 N s 101 -1.027279 5 C s
64 1.013701 3 O s 104 -0.945161 5 C pz
68 -0.923767 3 O s 266 -0.903111 12 H s
99 0.896495 5 C py 40 -0.883746 2 N pz
Vector 248 Occ=0.000000D+00 E= 4.991473D+00
MO Center= -1.1D-01, 6.9D-01, -9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.626093 7 N s 132 6.218691 6 N s
135 -2.585409 6 N pz 131 2.205275 6 N pz
158 2.136580 7 N pz 128 -2.066928 6 N s
246 1.935371 11 N s 155 1.728404 7 N s
162 -1.704011 7 N pz 194 1.654215 9 C py
Vector 249 Occ=0.000000D+00 E= 5.039564D+00
MO Center= -1.6D-01, -8.5D-01, 7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.746665 6 N s 10 1.629585 1 O s
14 -1.341762 1 O s 101 1.334825 5 C s
130 1.310491 6 N py 118 -1.232790 5 C d 2
265 1.186155 12 H s 246 -1.158789 11 N s
51 -1.102745 2 N d -1 103 1.060731 5 C py
Vector 250 Occ=0.000000D+00 E= 5.068229D+00
MO Center= 5.8D-02, 1.8D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.968881 7 N s 104 -2.229856 5 C pz
128 -2.028101 6 N s 265 -1.919812 12 H s
37 1.844321 2 N s 41 1.806383 2 N s
250 -1.612154 11 N s 105 1.602579 5 C s
175 -1.374668 8 H s 196 -1.375000 9 C s
Vector 251 Occ=0.000000D+00 E= 5.144680D+00
MO Center= 5.3D-01, 5.9D-01, -1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.223324 7 N s 194 -1.894911 9 C py
132 -1.645883 6 N s 157 -1.647825 7 N py
250 -1.609627 11 N s 174 1.547887 8 H s
206 -1.435875 9 C d -1 244 -1.194781 11 N py
248 -1.176019 11 N py 265 -1.163585 12 H s
Vector 252 Occ=0.000000D+00 E= 5.221244D+00
MO Center= -5.0D-01, -7.8D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.751335 7 N s 132 -4.685144 6 N s
135 2.374096 6 N pz 10 1.479467 1 O s
134 -1.452750 6 N py 64 1.385678 3 O s
162 1.352472 7 N pz 14 -1.104953 1 O s
36 -1.098818 2 N pz 133 -1.016567 6 N px
Vector 253 Occ=0.000000D+00 E= 5.341608D+00
MO Center= -5.0D-02, -1.2D-01, 1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.272301 2 N s 155 1.944194 7 N s
101 -1.833539 5 C s 192 -1.752147 9 C s
10 1.650842 1 O s 104 -1.617581 5 C pz
14 -1.586300 1 O s 41 1.528900 2 N s
64 -1.473159 3 O s 68 1.393152 3 O s
Vector 254 Occ=0.000000D+00 E= 5.419215D+00
MO Center= 6.4D-02, 5.1D-01, -3.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.777039 7 N s 265 2.691790 12 H s
174 -2.534604 8 H s 250 2.286213 11 N s
128 -2.271755 6 N s 248 1.508153 11 N py
132 -1.471397 6 N s 172 -1.451241 7 N d 2
249 1.436803 11 N pz 247 -1.397647 11 N px
Vector 255 Occ=0.000000D+00 E= 5.566791D+00
MO Center= 2.4D-01, -4.4D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.555799 7 N s 246 4.967587 11 N s
132 -4.840404 6 N s 68 -2.428844 3 O s
196 -1.851428 9 C s 192 -1.790370 9 C s
161 -1.633663 7 N py 14 1.534792 1 O s
116 -1.381693 5 C d 0 155 -1.360714 7 N s
Vector 256 Occ=0.000000D+00 E= 5.600338D+00
MO Center= -2.0D-01, 7.0D-01, 3.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.273082 6 N s 246 -1.799280 11 N s
103 -1.405744 5 C py 64 -1.193014 3 O s
14 -1.173219 1 O s 154 -1.100930 7 N pz
250 -1.005868 11 N s 127 -0.999641 6 N pz
10 0.984120 1 O s 153 0.929637 7 N py
Vector 257 Occ=0.000000D+00 E= 5.747777D+00
MO Center= 4.5D-01, -3.8D-01, -5.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -3.925084 10 O s 159 -3.882663 7 N s
132 3.840729 6 N s 192 2.978437 9 C s
196 2.082500 9 C s 41 -2.045988 2 N s
191 -1.766454 9 C pz 195 -1.502447 9 C pz
105 -1.494115 5 C s 218 -1.382160 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.825840D+00
MO Center= 4.9D-01, -2.4D-01, -6.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.481327 10 O s 192 -3.102454 9 C s
159 2.785813 7 N s 132 -2.626475 6 N s
196 -2.482523 9 C s 105 2.392405 5 C s
191 2.189876 9 C pz 195 1.649245 9 C pz
14 1.608284 1 O s 104 1.567728 5 C pz
Vector 259 Occ=0.000000D+00 E= 5.919215D+00
MO Center= -7.7D-01, -2.7D-01, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.231113 2 N s 128 -2.117709 6 N s
104 -2.044668 5 C pz 37 1.699593 2 N s
40 -1.676604 2 N pz 63 -1.665275 3 O pz
219 -1.576704 10 O s 36 -1.546133 2 N pz
115 1.327635 5 C d -1 100 -1.269045 5 C pz
Vector 260 Occ=0.000000D+00 E= 6.397817D+00
MO Center= -7.1D-01, -6.3D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.714211 3 O d -2 196 -0.551464 9 C s
76 -0.475830 3 O d 2 105 0.431699 5 C s
77 -0.405797 3 O d -2 21 -0.400042 1 O d 1
37 -0.376401 2 N s 108 -0.366163 5 C pz
73 0.362106 3 O d -1 19 0.317178 1 O d -1
Vector 261 Occ=0.000000D+00 E= 6.415788D+00
MO Center= 1.2D+00, 7.1D-01, -2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.828163 10 O d -2 228 0.541048 10 O d -1
232 -0.442455 10 O d -2 231 -0.438580 10 O d 2
233 -0.290559 10 O d -1 236 0.235559 10 O d 2
72 -0.230087 3 O d -2 205 0.222487 9 C d -2
77 0.133353 3 O d -2 206 0.130993 9 C d -1
Vector 262 Occ=0.000000D+00 E= 6.430428D+00
MO Center= -6.0D-01, -1.0D+00, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.943455 5 C s 21 0.753571 1 O d 1
41 -0.649767 2 N s 74 -0.499585 3 O d 0
246 -0.494425 11 N s 103 -0.486426 5 C py
40 0.480253 2 N pz 75 0.478905 3 O d 1
39 0.462700 2 N py 26 -0.452505 1 O d 1
Vector 263 Occ=0.000000D+00 E= 6.473490D+00
MO Center= 1.3D+00, 7.6D-01, -2.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.630127 9 C s 195 -1.489434 9 C pz
105 -1.467115 5 C s 219 -1.370154 10 O s
155 1.246941 7 N s 246 1.012987 11 N s
231 0.876900 10 O d 2 108 0.831551 5 C pz
193 0.813658 9 C px 223 -0.792535 10 O s
Vector 264 Occ=0.000000D+00 E= 6.488213D+00
MO Center= -6.2D-01, -9.5D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.115533 2 N s 101 -0.964943 5 C s
21 -0.716114 1 O d 1 105 -0.664491 5 C s
37 0.647341 2 N s 38 0.590957 2 N px
74 -0.585318 3 O d 0 40 -0.541952 2 N pz
103 0.537640 5 C py 159 -0.509569 7 N s
Vector 265 Occ=0.000000D+00 E= 6.532430D+00
MO Center= -3.4D-01, -1.5D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.104991 11 N s 19 0.930013 1 O d -1
250 0.856696 11 N s 37 -0.799897 2 N s
192 -0.771820 9 C s 104 0.637828 5 C pz
24 -0.628035 1 O d -1 196 -0.592567 9 C s
132 -0.578510 6 N s 41 -0.551882 2 N s
Vector 266 Occ=0.000000D+00 E= 6.594060D+00
MO Center= -1.8D-01, -1.8D+00, 1.5D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.386436 1 O s 14 1.164568 1 O s
159 1.088069 7 N s 105 1.058425 5 C s
101 1.045099 5 C s 11 -0.957368 1 O px
196 -0.960767 9 C s 132 -0.906210 6 N s
37 -0.868389 2 N s 250 -0.858555 11 N s
Vector 267 Occ=0.000000D+00 E= 6.679853D+00
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.897763 10 O d 0 234 -0.692626 10 O d 0
230 -0.532149 10 O d 1 220 -0.489046 10 O px
207 -0.467629 9 C d 0 231 -0.446350 10 O d 2
235 0.406502 10 O d 1 236 0.341586 10 O d 2
222 -0.334087 10 O pz 208 0.308112 9 C d 1
Vector 268 Occ=0.000000D+00 E= 6.740012D+00
MO Center= -6.0D-01, -1.1D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.777869 3 O s 159 -1.637701 7 N s
68 1.542482 3 O s 40 -1.330896 2 N pz
66 -1.230429 3 O py 83 -1.102367 4 H s
132 1.079547 6 N s 103 0.975687 5 C py
14 -0.854920 1 O s 43 -0.858591 2 N py
Vector 269 Occ=0.000000D+00 E= 6.764358D+00
MO Center= -3.4D-01, -1.6D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.756890 2 N s 10 -2.590163 1 O s
64 -1.559481 3 O s 196 1.220498 9 C s
14 -1.159731 1 O s 275 1.080063 13 H s
11 0.976150 1 O px 105 -0.912466 5 C s
66 0.897697 3 O py 83 0.829568 4 H s
Vector 270 Occ=0.000000D+00 E= 6.810925D+00
MO Center= -1.0D+00, -4.9D-01, 2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.469285 3 O s 14 2.274140 1 O s
64 -2.231138 3 O s 39 1.920645 2 N py
37 1.605208 2 N s 43 1.533339 2 N py
10 1.152647 1 O s 104 -1.075815 5 C pz
38 -1.027269 2 N px 42 -0.911388 2 N px
Vector 271 Occ=0.000000D+00 E= 6.854381D+00
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.558740 9 C s 219 -2.593527 10 O s
132 2.261944 6 N s 159 -2.096602 7 N s
223 -1.710000 10 O s 222 -1.517548 10 O pz
196 1.211547 9 C s 246 -1.043439 11 N s
250 -1.030990 11 N s 230 0.908807 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.901033D+00
MO Center= 1.4D+00, 8.0D-01, -2.7D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.307412 9 C d -1 221 1.064992 10 O py
228 -0.974043 10 O d -1 233 0.948750 10 O d -1
248 0.781518 11 N py 246 0.759366 11 N s
205 -0.671769 9 C d -2 192 -0.561580 9 C s
157 0.543534 7 N py 155 -0.536399 7 N s
Vector 273 Occ=0.000000D+00 E= 6.998905D+00
MO Center= -8.9D-01, -6.8D-01, 2.0D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.392463 3 O s 83 2.052570 4 H s
14 -1.869364 1 O s 67 -1.803765 3 O pz
39 -1.611698 2 N py 12 -1.296744 1 O py
43 -1.245543 2 N py 64 -1.120599 3 O s
78 0.995871 3 O d -1 38 0.981985 2 N px
Vector 274 Occ=0.000000D+00 E= 7.029632D+00
MO Center= -3.5D-01, -1.5D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.140503 2 N s 275 -1.683226 13 H s
12 -1.457146 1 O py 159 1.432944 7 N s
14 -1.247917 1 O s 10 1.069221 1 O s
23 0.936115 1 O d -2 18 -0.914523 1 O d -2
67 0.864889 3 O pz 132 -0.797191 6 N s
Vector 275 Occ=0.000000D+00 E= 2.353189D+01
MO Center= 6.4D-02, 3.7D-02, -1.6D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.029321 5 C s 92 -1.833796 5 C s
101 -1.682651 5 C s 246 1.267436 11 N s
192 -1.199208 9 C s 37 1.070369 2 N s
184 0.992146 9 C s 183 -0.896708 9 C s
97 -0.873360 5 C s 219 0.852564 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372816D+01
MO Center= 6.5D-01, 4.9D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.049514 9 C s 183 -1.837712 9 C s
219 1.708577 10 O s 192 -1.231376 9 C s
196 1.112014 9 C s 188 -1.059320 9 C s
105 -1.044265 5 C s 93 -1.003070 5 C s
195 0.913205 9 C pz 92 0.898988 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498986D+01
MO Center= -2.0D-01, 6.5D-01, 6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.501304 5 C s 147 -1.388600 7 N s
29 -1.300566 2 N s 146 1.306477 7 N s
28 1.220816 2 N s 120 -1.140518 6 N s
119 1.073630 6 N s 128 -0.848945 6 N s
250 -0.841922 11 N s 192 0.781993 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517231D+01
MO Center= -2.6D-01, 1.8D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.747181 2 N s 28 1.630969 2 N s
147 1.371966 7 N s 146 -1.283770 7 N s
192 -0.625499 9 C s 41 -0.607440 2 N s
104 0.601013 5 C pz 250 0.597517 11 N s
33 0.513818 2 N s 37 -0.503752 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520625D+01
MO Center= 1.5D-02, 5.7D-01, -2.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.394867 6 N s 238 -1.338906 11 N s
119 1.304833 6 N s 237 1.254422 11 N s
147 1.027087 7 N s 146 -0.960274 7 N s
159 -0.904946 7 N s 128 -0.889016 6 N s
103 0.742463 5 C py 29 0.699140 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529166D+01
MO Center= 2.0D-01, 2.7D-01, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.748845 11 N s 237 1.634224 11 N s
120 1.339736 6 N s 119 -1.250014 6 N s
246 -1.062204 11 N s 128 0.918513 6 N s
147 -0.629656 7 N s 195 0.631258 9 C pz
103 -0.600895 5 C py 250 -0.599533 11 N s
Vector 281 Occ=0.000000D+00 E= 4.952926D+01
MO Center= -2.0D-01, -1.8D+00, 1.5D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.155451 1 O s 1 2.061808 1 O s
41 -2.020116 2 N s 14 1.100464 1 O s
56 -0.935908 3 O s 55 0.895344 3 O s
10 -0.788123 1 O s 68 0.680030 3 O s
108 0.453878 5 C pz 37 0.420860 2 N s
Vector 282 Occ=0.000000D+00 E= 4.956399D+01
MO Center= -9.5D-01, -5.1D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.139749 3 O s 55 2.045239 3 O s
68 1.334242 3 O s 64 -0.996506 3 O s
2 0.929843 1 O s 1 -0.888678 1 O s
41 -0.848116 2 N s 14 -0.618962 1 O s
132 0.584094 6 N s 44 -0.561787 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967276D+01
MO Center= 1.4D+00, 7.9D-01, -2.6D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334479 10 O s 210 2.230164 10 O s
195 -0.755889 9 C pz 219 -0.709206 10 O s
128 -0.531353 6 N s 223 -0.457275 10 O s
105 -0.429852 5 C s 215 0.423275 10 O s
193 0.421102 9 C px 155 0.416773 7 N s
center of mass
--------------
x = 0.10849042 y = 0.05163439 z = -0.07896281
moments of inertia (a.u.)
------------------
1756.041121477665 -96.020301002557 510.277758313388
-96.020301002557 1393.793197973727 483.270625294094
510.277758313388 483.270625294094 906.398769321029
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.774025 -3.484060 -3.484060 6.194095
1 0 1 0 -0.769050 -1.005766 -1.005766 1.242482
1 0 0 1 0.980149 2.086524 2.086524 -3.192899
2 2 0 0 -29.611101 -86.229674 -86.229674 142.848247
2 1 1 0 4.183903 -23.675096 -23.675096 51.534095
2 1 0 1 -7.950527 129.210017 129.210017 -266.370561
2 0 2 0 -9.697925 -178.852984 -178.852984 348.008043
2 0 1 1 -12.723123 121.724601 121.724601 -256.172325
2 0 0 2 -16.291849 -300.332345 -300.332345 584.372841
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.025492 -3.903405 2.549290 0.000777 -0.000455 0.001008
2 N -0.931539 -1.546870 2.351601 -0.000428 0.003356 0.001819
3 O -2.206573 -0.459833 4.220391 0.004833 0.000497 -0.002864
4 H -2.488376 -1.693874 5.580104 -0.001822 -0.000918 -0.000376
5 C -0.232378 -0.198220 0.393188 -0.004080 -0.002679 -0.003070
6 N -0.830052 2.412795 0.320203 -0.000534 0.002675 0.001560
7 N 0.147911 3.204847 -1.655089 0.000850 -0.002617 0.000464
8 H -0.013779 5.082761 -2.162201 0.000215 -0.000215 -0.000042
9 C 1.573112 1.205708 -3.172708 -0.002331 0.001330 0.004754
10 O 2.654422 1.527313 -5.065704 0.001699 -0.000363 -0.003009
11 N 1.145871 -0.895488 -1.617910 -0.000072 -0.000806 0.000046
12 H 1.972048 -2.599407 -1.950939 0.000642 0.000801 0.000263
13 H -1.424391 -5.131510 2.593820 0.000250 -0.000607 -0.000554
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.28 |
----------------------------------------
| WALL | 0.03 | 27.33 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -522.55444127 -2.7D-04 0.00412 0.00099 0.02874 0.11344 2440.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34011 0.00139
2 Stretch 1 13 0.98534 0.00020
3 Stretch 2 3 1.32820 -0.00412
4 Stretch 2 5 1.31158 -0.00280
5 Stretch 3 4 0.98306 0.00061
6 Stretch 5 6 1.41795 0.00074
7 Stretch 5 11 1.34189 -0.00130
8 Stretch 6 7 1.23940 -0.00084
9 Stretch 7 8 1.03289 -0.00021
10 Stretch 7 9 1.52738 -0.00098
11 Stretch 9 10 1.16612 0.00337
12 Stretch 9 11 1.40157 -0.00099
13 Stretch 11 12 1.01745 -0.00048
14 Bend 1 2 3 121.77862 0.00060
15 Bend 1 2 5 117.84597 0.00035
16 Bend 2 1 13 110.29278 0.00057
17 Bend 2 3 4 109.53166 0.00005
18 Bend 2 5 6 119.26318 -0.00061
19 Bend 2 5 11 129.07644 0.00006
20 Bend 3 2 5 119.73265 -0.00097
21 Bend 5 6 7 105.03235 -0.00138
22 Bend 5 11 9 109.57847 -0.00028
23 Bend 5 11 12 127.92244 0.00031
24 Bend 6 5 11 111.56569 0.00051
25 Bend 6 7 8 120.65618 -0.00022
26 Bend 6 7 9 114.54403 0.00062
27 Bend 7 9 10 126.36157 0.00023
28 Bend 7 9 11 99.27479 0.00053
29 Bend 8 7 9 124.79709 -0.00041
30 Bend 9 11 12 122.14491 -0.00007
31 Bend 10 9 11 134.36350 -0.00075
32 Torsion 1 2 3 4 -5.79885 -0.00099
33 Torsion 1 2 5 6 -170.30163 0.00041
34 Torsion 1 2 5 11 5.83802 -0.00036
35 Torsion 2 5 6 7 177.05252 -0.00056
36 Torsion 2 5 11 9 -176.17947 0.00066
37 Torsion 2 5 11 12 -2.97656 0.00031
38 Torsion 3 2 1 13 68.17298 0.00041
39 Torsion 3 2 5 6 0.67438 0.00030
40 Torsion 3 2 5 11 176.81403 -0.00047
41 Torsion 4 3 2 5 -176.40948 -0.00085
42 Torsion 5 2 1 13 -121.04651 0.00015
43 Torsion 5 6 7 8 179.95234 0.00003
44 Torsion 5 6 7 9 -0.61801 -0.00005
45 Torsion 5 11 9 7 -0.49024 0.00005
46 Torsion 5 11 9 10 179.37691 -0.00003
47 Torsion 6 5 11 9 0.19966 -0.00009
48 Torsion 6 5 11 12 173.40256 -0.00045
49 Torsion 6 7 9 10 -179.16012 0.00008
50 Torsion 6 7 9 11 0.72194 0.00001
51 Torsion 7 6 5 11 0.27417 0.00008
52 Torsion 7 9 11 12 -174.15962 0.00035
53 Torsion 8 7 9 10 0.24239 0.00000
54 Torsion 8 7 9 11 -179.87554 -0.00007
55 Torsion 10 9 11 12 5.70754 0.00027
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 15.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2442.7
Time prior to 1st pass: 2442.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5541202456 -9.92D+02 8.08D-04 3.61D-03 2456.2
d= 0,ls=0.0,diis 2 -522.5546879432 -5.68D-04 4.70D-05 6.34D-05 2469.8
d= 0,ls=0.0,diis 3 -522.5546820457 5.90D-06 2.76D-05 1.26D-04 2483.4
d= 0,ls=0.0,diis 4 -522.5546935927 -1.15D-05 1.23D-05 2.45D-05 2497.0
d= 0,ls=0.0,diis 5 -522.5546960595 -2.47D-06 4.63D-06 4.17D-06 2510.0
d= 0,ls=0.0,diis 6 -522.5546964903 -4.31D-07 1.18D-06 2.02D-07 2523.2
Total DFT energy = -522.554696490333
One electron energy = -1616.090655532932
Coulomb energy = 689.209644338793
Exchange-Corr. energy = -65.102489152847
Nuclear repulsion energy = 469.428803856653
Numeric. integr. density = 66.000000762589
Total iterative time = 80.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962669D+01
MO Center= -8.7D-03, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551333 1 O s 2 0.469656 1 O s
41 -0.028586 2 N s 14 0.027453 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962298D+01
MO Center= -1.2D+00, -2.6D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551328 3 O s 56 0.469638 3 O s
68 0.031378 3 O s 41 -0.029904 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953593D+01
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551287 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495584D+01
MO Center= -5.0D-01, -8.2D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557511 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487533D+01
MO Center= 8.2D-02, 1.7D+00, -8.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557308 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485440D+01
MO Center= -4.4D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557326 6 N s 120 0.465696 6 N s
128 -0.031687 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479886D+01
MO Center= 6.1D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075020D+01
MO Center= -1.2D-01, -1.0D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563009 5 C s 93 0.462921 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073260D+01
MO Center= 8.3D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563072 9 C s 184 0.462865 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636108D+00
MO Center= -5.5D-01, -9.7D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363490 2 N s 60 0.275636 3 O s
6 0.272057 1 O s 41 0.251519 2 N s
64 0.214527 3 O s 10 0.208023 1 O s
68 -0.181921 3 O s 37 0.170147 2 N s
29 -0.130146 2 N s 14 -0.121213 1 O s
Vector 11 Occ=2.000000D+00 E=-1.567030D+00
MO Center= 1.6D-03, 1.0D+00, -4.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.331208 7 N s 124 0.309879 6 N s
128 0.176800 6 N s 155 0.175933 7 N s
188 0.136049 9 C s 97 0.131549 5 C s
242 0.127951 11 N s 246 0.124586 11 N s
147 -0.119965 7 N s 120 -0.112565 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499460D+00
MO Center= -6.0D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.378008 1 O s 60 -0.378616 3 O s
10 0.320382 1 O s 64 -0.316917 3 O s
68 0.197907 3 O s 14 -0.165186 1 O s
2 -0.130444 1 O s 56 0.130463 3 O s
35 -0.115067 2 N py 43 -0.115081 2 N py
Vector 13 Occ=2.000000D+00 E=-1.482933D+00
MO Center= 1.1D+00, 7.7D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461623 10 O s 219 0.320398 10 O s
188 0.265861 9 C s 211 -0.160450 10 O s
124 -0.122438 6 N s 218 0.104084 10 O pz
184 -0.100891 9 C s 210 -0.100388 10 O s
191 -0.090892 9 C pz 187 -0.086039 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400933D+00
MO Center= 2.8D-01, -4.7D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376708 11 N s 246 0.249428 11 N s
97 0.241020 5 C s 151 -0.199699 7 N s
238 -0.138020 11 N s 6 -0.119064 1 O s
124 -0.108190 6 N s 10 -0.101492 1 O s
215 -0.099294 10 O s 93 -0.090134 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321763D+00
MO Center= -2.1D-01, -4.3D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.255146 2 N s 242 -0.215945 11 N s
37 0.213859 2 N s 97 0.206661 5 C s
60 -0.196896 3 O s 246 -0.183606 11 N s
64 -0.170109 3 O s 6 -0.167361 1 O s
41 -0.142595 2 N s 10 -0.141420 1 O s
Vector 16 Occ=2.000000D+00 E=-1.213785D+00
MO Center= -7.3D-02, 8.6D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309240 7 N s 124 -0.269184 6 N s
155 0.268721 7 N s 128 -0.260680 6 N s
33 0.185697 2 N s 37 0.132437 2 N s
41 -0.129264 2 N s 196 0.128943 9 C s
99 -0.126454 5 C py 132 0.123485 6 N s
Vector 17 Occ=2.000000D+00 E=-1.109677D+00
MO Center= 2.4D-01, 4.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.357170 7 N s 132 -0.283597 6 N s
188 -0.217878 9 C s 196 -0.188534 9 C s
244 -0.149247 11 N py 242 0.147532 11 N s
154 0.137571 7 N pz 126 0.131857 6 N py
105 0.130175 5 C s 192 -0.127599 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086663D+00
MO Center= -2.0D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.242187 5 C s 33 -0.172163 2 N s
36 -0.149576 2 N pz 63 0.147681 3 O pz
60 0.140512 3 O s 245 0.136055 11 N pz
64 0.133193 3 O s 37 -0.131890 2 N s
101 0.115307 5 C s 155 0.113484 7 N s
Vector 19 Occ=2.000000D+00 E=-1.067534D+00
MO Center= -2.7D-01, -1.1D+00, 9.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.238126 1 O py 35 -0.188797 2 N py
159 -0.166330 7 N s 4 0.159328 1 O py
12 0.138921 1 O py 63 0.139213 3 O pz
31 -0.123703 2 N py 34 0.121679 2 N px
275 -0.118290 13 H s 132 0.114011 6 N s
Vector 20 Occ=2.000000D+00 E=-1.014909D+00
MO Center= -9.7D-02, -3.2D-01, 3.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 0.192658 11 N pz 100 -0.189483 5 C pz
36 0.175453 2 N pz 63 -0.169994 3 O pz
159 -0.166610 7 N s 132 0.164455 6 N s
188 -0.160749 9 C s 96 -0.129318 5 C pz
241 0.129474 11 N pz 243 -0.127394 11 N px
Vector 21 Occ=2.000000D+00 E=-9.834721D-01
MO Center= -1.6D-01, 4.3D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
127 0.168739 6 N pz 153 0.168827 7 N py
99 0.158547 5 C py 36 0.140652 2 N pz
128 0.133133 6 N s 159 -0.128766 7 N s
174 0.127414 8 H s 126 -0.126768 6 N py
154 -0.123295 7 N pz 149 0.117288 7 N py
Vector 22 Occ=2.000000D+00 E=-9.610188D-01
MO Center= -2.8D-01, -1.7D-01, 5.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.162967 2 N py 34 0.156250 2 N px
10 0.140601 1 O s 98 0.138721 5 C px
7 0.122029 1 O px 125 0.120052 6 N px
154 0.114727 7 N pz 31 0.106356 2 N py
38 0.106771 2 N px 6 0.104413 1 O s
Vector 23 Occ=2.000000D+00 E=-9.408451D-01
MO Center= 5.4D-01, 2.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260769 11 N py 153 0.198872 7 N py
159 0.189758 7 N s 265 -0.188680 12 H s
190 -0.187358 9 C py 240 0.177654 11 N py
132 -0.140284 6 N s 149 0.132495 7 N py
264 -0.132899 12 H s 186 -0.127876 9 C py
Vector 24 Occ=2.000000D+00 E=-9.161860D-01
MO Center= -2.6D-03, 2.8D-01, -9.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186811 7 N px 10 -0.159733 1 O s
7 -0.153389 1 O px 125 0.149183 6 N px
156 0.129020 7 N px 148 0.120776 7 N px
6 -0.109484 1 O s 189 0.108340 9 C px
3 -0.106215 1 O px 11 -0.106428 1 O px
Vector 25 Occ=2.000000D+00 E=-8.724038D-01
MO Center= -7.6D-01, -6.4D-01, 1.7D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.312491 7 N s 132 -0.278752 6 N s
64 0.263733 3 O s 62 0.215298 3 O py
60 0.182236 3 O s 58 0.150748 3 O py
66 0.148949 3 O py 9 -0.146033 1 O pz
63 -0.145394 3 O pz 61 -0.134894 3 O px
Vector 26 Occ=2.000000D+00 E=-8.515923D-01
MO Center= 1.3D+00, 8.0D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.431417 10 O s 215 0.294635 10 O s
218 -0.287024 10 O pz 188 -0.223008 9 C s
214 -0.207467 10 O pz 192 -0.182399 9 C s
216 0.170554 10 O px 191 0.162541 9 C pz
222 -0.150058 10 O pz 212 0.123008 10 O px
Vector 27 Occ=2.000000D+00 E=-8.183840D-01
MO Center= -1.7D-02, -4.7D-01, 5.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.231847 1 O px 62 -0.201257 3 O py
10 0.182153 1 O s 11 0.175045 1 O px
3 0.160396 1 O px 159 -0.158911 7 N s
66 -0.154630 3 O py 132 0.154341 6 N s
58 -0.139156 3 O py 189 0.138451 9 C px
Vector 28 Occ=2.000000D+00 E=-8.153713D-01
MO Center= 2.0D-01, 1.5D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.166402 1 O px 125 0.157169 6 N px
152 0.147632 7 N px 243 -0.139971 11 N px
62 -0.137586 3 O py 216 -0.134019 10 O px
10 0.126851 1 O s 11 0.125548 1 O px
189 -0.121744 9 C px 3 0.115285 1 O px
Vector 29 Occ=2.000000D+00 E=-7.868589D-01
MO Center= -7.6D-02, 1.1D+00, -3.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.394021 6 N s 124 0.230967 6 N s
126 0.204682 6 N py 127 0.173673 6 N pz
217 0.170707 10 O py 125 -0.158053 6 N px
155 -0.154405 7 N s 130 0.151175 6 N py
122 0.139190 6 N py 221 0.128477 10 O py
Vector 30 Occ=2.000000D+00 E=-7.746171D-01
MO Center= 2.4D-01, -1.9D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.191936 1 O pz 13 0.171767 1 O pz
98 -0.171727 5 C px 243 -0.163287 11 N px
216 0.152861 10 O px 5 0.131984 1 O pz
247 -0.129955 11 N px 102 -0.128938 5 C px
62 0.116017 3 O py 220 0.115598 10 O px
Vector 31 Occ=2.000000D+00 E=-7.728356D-01
MO Center= -3.9D-01, -1.2D+00, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.345318 1 O pz 13 0.305198 1 O pz
61 -0.250529 3 O px 5 0.236887 1 O pz
65 -0.209255 3 O px 132 -0.203771 6 N s
159 0.204653 7 N s 57 -0.172251 3 O px
196 -0.118621 9 C s 105 0.082116 5 C s
Vector 32 Occ=2.000000D+00 E=-7.006318D-01
MO Center= 9.4D-01, 8.5D-01, -1.9D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.362587 10 O py 221 0.293583 10 O py
213 0.249448 10 O py 159 -0.211983 7 N s
128 -0.161160 6 N s 41 0.147803 2 N s
127 -0.110394 6 N pz 132 0.109616 6 N s
154 0.104251 7 N pz 216 -0.104106 10 O px
Vector 33 Occ=2.000000D+00 E=-6.734178D-01
MO Center= -4.2D-02, -3.0D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.201006 3 O px 243 -0.190416 11 N px
34 0.188541 2 N px 65 -0.185514 3 O px
247 -0.171269 11 N px 38 0.168556 2 N px
216 0.152289 10 O px 57 -0.137488 3 O px
239 -0.126066 11 N px 30 0.124145 2 N px
Vector 34 Occ=0.000000D+00 E=-5.641928D-01
MO Center= -1.5D-01, 7.0D-01, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.236834 6 N px 125 0.231841 6 N px
156 -0.231668 7 N px 152 -0.218598 7 N px
34 -0.196077 2 N px 38 -0.182227 2 N px
121 0.152731 6 N px 131 0.143407 6 N pz
148 -0.142585 7 N px 158 -0.138848 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.070635D-01
MO Center= -1.4D-01, 2.1D-01, 5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.431384 5 C px 98 0.313546 5 C px
129 -0.278469 6 N px 104 0.235702 5 C pz
38 -0.229061 2 N px 125 -0.215096 6 N px
94 0.198281 5 C px 34 -0.178418 2 N px
156 0.177826 7 N px 41 0.170618 2 N s
Vector 36 Occ=0.000000D+00 E=-3.661337D-01
MO Center= 7.6D-01, 4.7D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.488025 9 C px 189 0.328057 9 C px
195 0.293667 9 C pz 220 -0.247742 10 O px
247 -0.241306 11 N px 41 0.225724 2 N s
216 -0.210458 10 O px 185 0.209382 9 C px
102 0.199403 5 C px 191 0.191666 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.566192D-01
MO Center= -5.0D-01, -1.7D+00, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.991462 2 N s 14 -0.819416 1 O s
10 -0.593362 1 O s 276 0.528631 13 H s
37 0.487842 2 N s 6 -0.276306 1 O s
43 -0.276881 2 N py 132 -0.262668 6 N s
39 -0.240981 2 N py 11 0.235296 1 O px
Vector 38 Occ=0.000000D+00 E=-3.446328D-01
MO Center= -6.9D-01, -5.0D-01, 1.5D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.803998 3 O s 132 0.732523 6 N s
84 -0.538976 4 H s 64 0.496636 3 O s
41 -0.483957 2 N s 128 0.384537 6 N s
159 -0.352118 7 N s 103 -0.298563 5 C py
60 0.265708 3 O s 44 -0.248661 2 N pz
Vector 39 Occ=0.000000D+00 E=-3.218640D-01
MO Center= 3.1D-01, 1.6D-01, -4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -0.751382 9 C s 41 0.743275 2 N s
132 0.625444 6 N s 37 0.577350 2 N s
155 0.551321 7 N s 246 0.547757 11 N s
192 -0.442333 9 C s 105 -0.386176 5 C s
266 -0.370910 12 H s 162 -0.350823 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.144613D-01
MO Center= -6.7D-01, -1.0D+00, 1.3D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.156480 2 N s 37 0.895057 2 N s
132 -0.652625 6 N s 105 -0.544052 5 C s
84 -0.527281 4 H s 276 -0.466783 13 H s
44 -0.374793 2 N pz 43 0.366928 2 N py
250 -0.351764 11 N s 33 0.343480 2 N s
Vector 41 Occ=0.000000D+00 E=-2.930633D-01
MO Center= -1.2D-01, 1.4D+00, -4.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.104798 7 N s 132 -0.915162 6 N s
105 0.781874 5 C s 175 -0.771062 8 H s
84 -0.488865 4 H s 155 0.449114 7 N s
68 0.422833 3 O s 192 -0.379176 9 C s
44 -0.366347 2 N pz 176 -0.366664 8 H s
Vector 42 Occ=0.000000D+00 E=-2.803022D-01
MO Center= 2.3D-01, -2.5D-01, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.788850 5 C s 266 -0.673528 12 H s
196 0.653849 9 C s 159 0.628173 7 N s
132 -0.527744 6 N s 192 -0.461751 9 C s
44 -0.384003 2 N pz 101 -0.379102 5 C s
108 0.378522 5 C pz 68 0.349368 3 O s
Vector 43 Occ=0.000000D+00 E=-2.582880D-01
MO Center= -1.9D-01, -1.1D+00, 6.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.016452 6 N s 196 -0.846221 9 C s
84 0.786360 4 H s 276 -0.660236 13 H s
14 0.606542 1 O s 68 -0.584060 3 O s
106 0.501985 5 C px 159 -0.469156 7 N s
266 0.439683 12 H s 85 0.432781 4 H s
Vector 44 Occ=0.000000D+00 E=-2.416102D-01
MO Center= 1.2D-01, 4.5D-02, -5.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.010116 9 C s 132 -0.908790 6 N s
108 0.637495 5 C pz 162 0.540471 7 N pz
106 0.525503 5 C px 192 0.527888 9 C s
250 0.493033 11 N s 41 -0.483378 2 N s
105 -0.467800 5 C s 253 0.449429 11 N pz
Vector 45 Occ=0.000000D+00 E=-2.356047D-01
MO Center= 1.5D-01, 7.2D-01, -4.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.711047 9 C s 105 -1.239947 5 C s
192 0.987885 9 C s 68 -0.808855 3 O s
14 0.651615 1 O s 108 -0.574622 5 C pz
107 -0.468841 5 C py 84 0.441006 4 H s
43 0.433102 2 N py 44 0.434598 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.279629D-01
MO Center= 3.5D-01, 1.8D-02, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.691336 2 N s 108 -1.372148 5 C pz
276 1.030697 13 H s 196 -0.966750 9 C s
132 0.935577 6 N s 14 -0.871672 1 O s
106 0.850244 5 C px 107 0.703375 5 C py
199 -0.612328 9 C pz 162 -0.584284 7 N pz
Vector 47 Occ=0.000000D+00 E=-2.121971D-01
MO Center= -4.7D-02, -1.7D-01, -1.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.336696 2 N s 107 1.898132 5 C py
132 -1.462119 6 N s 101 1.089405 5 C s
196 -1.046538 9 C s 14 -1.027818 1 O s
108 -0.900062 5 C pz 134 0.527346 6 N py
159 0.501986 7 N s 267 -0.467044 12 H s
Vector 48 Occ=0.000000D+00 E=-1.931716D-01
MO Center= -7.4D-01, -4.6D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.438427 6 N s 159 -4.133692 7 N s
162 -1.368603 7 N pz 135 -1.007362 6 N pz
107 -0.997120 5 C py 160 0.887576 7 N px
105 0.813811 5 C s 133 0.789650 6 N px
108 0.777333 5 C pz 253 -0.769242 11 N pz
Vector 49 Occ=0.000000D+00 E=-1.881963D-01
MO Center= 7.2D-01, 7.8D-01, 3.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.314168 6 N s 159 -6.100231 7 N s
162 -2.063433 7 N pz 135 -1.763051 6 N pz
105 1.270988 5 C s 107 -1.212826 5 C py
161 1.060034 7 N py 14 -0.999963 1 O s
252 0.990412 11 N py 108 0.735425 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.815039D-01
MO Center= -6.0D-02, -1.7D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.390476 6 N s 159 -2.245214 7 N s
276 -1.016446 13 H s 253 -0.980434 11 N pz
160 0.837199 7 N px 105 0.824985 5 C s
250 -0.799718 11 N s 14 0.750242 1 O s
107 -0.726331 5 C py 15 -0.685774 1 O px
Vector 51 Occ=0.000000D+00 E=-1.723158D-01
MO Center= -7.7D-03, 5.6D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.462761 5 C pz 132 -2.432497 6 N s
41 -2.228295 2 N s 159 2.041855 7 N s
68 1.819278 3 O s 250 1.582774 11 N s
84 -1.039550 4 H s 199 -0.949378 9 C pz
161 -0.941158 7 N py 44 -0.911800 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.597261D-01
MO Center= 3.2D-01, -4.3D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.503297 9 C s 198 -1.753191 9 C py
14 -1.257251 1 O s 108 1.184161 5 C pz
41 -1.114559 2 N s 276 1.077105 13 H s
101 -1.041242 5 C s 132 -0.890461 6 N s
43 -0.827866 2 N py 161 0.795601 7 N py
Vector 53 Occ=0.000000D+00 E=-1.571671D-01
MO Center= -2.2D-01, -1.2D+00, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.573749 2 N s 159 3.896242 7 N s
196 -3.133948 9 C s 108 -3.054197 5 C pz
68 -2.934305 3 O s 106 2.013800 5 C px
44 1.840496 2 N pz 132 -1.703687 6 N s
14 -1.400404 1 O s 252 -1.327785 11 N py
Vector 54 Occ=0.000000D+00 E=-1.523183D-01
MO Center= 2.8D-01, 5.7D-01, -4.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.922487 9 C s 108 2.142402 5 C pz
41 -2.064639 2 N s 252 -1.714767 11 N py
68 1.328652 3 O s 106 -1.279197 5 C px
198 1.266564 9 C py 197 -1.029291 9 C px
132 0.929885 6 N s 84 -0.855273 4 H s
Vector 55 Occ=0.000000D+00 E=-1.438766D-01
MO Center= -4.9D-01, -1.8D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.015471 2 N pz 41 1.726133 2 N s
68 -1.695918 3 O s 43 -1.382433 2 N py
85 -1.313618 4 H s 105 1.140698 5 C s
84 1.098248 4 H s 276 -1.062898 13 H s
199 -1.020216 9 C pz 250 0.932835 11 N s
Vector 56 Occ=0.000000D+00 E=-1.277555D-01
MO Center= -4.3D-01, -2.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.906608 6 N s 159 -2.640270 7 N s
107 2.326568 5 C py 161 2.007182 7 N py
196 -1.940990 9 C s 68 -1.861930 3 O s
42 -1.793629 2 N px 41 1.645968 2 N s
44 1.538785 2 N pz 277 1.434746 13 H s
Vector 57 Occ=0.000000D+00 E=-1.209305D-01
MO Center= -2.6D-01, 9.1D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.836796 6 N s 159 -2.881549 7 N s
176 -1.774964 8 H s 162 -1.690104 7 N pz
107 1.573845 5 C py 42 1.469363 2 N px
41 1.441395 2 N s 161 1.318286 7 N py
106 -1.276949 5 C px 105 -1.251732 5 C s
Vector 58 Occ=0.000000D+00 E=-1.179393D-01
MO Center= 3.2D-01, -9.9D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.581042 9 C s 250 -3.123991 11 N s
267 -3.133808 12 H s 107 -1.567683 5 C py
252 -1.395138 11 N py 198 -1.226928 9 C py
85 1.182942 4 H s 176 1.051456 8 H s
68 0.952324 3 O s 132 0.852112 6 N s
Vector 59 Occ=0.000000D+00 E=-1.120033D-01
MO Center= -2.7D-01, 3.5D-01, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.430993 11 N s 160 1.884565 7 N px
196 1.790562 9 C s 105 -1.736382 5 C s
133 -1.499181 6 N px 197 -1.316700 9 C px
14 -1.176474 1 O s 159 -1.090690 7 N s
43 -0.922227 2 N py 108 0.844237 5 C pz
Vector 60 Occ=0.000000D+00 E=-1.070184D-01
MO Center= 7.8D-01, 4.4D-01, -1.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.300024 5 C s 196 -8.050764 9 C s
108 -6.202575 5 C pz 132 -5.408293 6 N s
199 -4.195440 9 C pz 159 3.822568 7 N s
106 3.467878 5 C px 43 2.481672 2 N py
135 2.193898 6 N pz 197 2.078741 9 C px
Vector 61 Occ=0.000000D+00 E=-1.037314D-01
MO Center= -2.6D-01, -8.7D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.678691 9 C s 41 -4.893965 2 N s
108 3.525624 5 C pz 159 -3.081495 7 N s
267 -2.849683 12 H s 14 2.713927 1 O s
107 -2.710856 5 C py 199 2.526068 9 C pz
134 2.066269 6 N py 132 1.755367 6 N s
Vector 62 Occ=0.000000D+00 E=-9.906648D-02
MO Center= 2.1D-01, 1.4D+00, -8.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.644621 5 C s 159 4.838080 7 N s
196 -4.614608 9 C s 132 -3.685712 6 N s
199 -2.822016 9 C pz 108 -2.393133 5 C pz
176 -2.176271 8 H s 43 -2.149022 2 N py
107 1.891919 5 C py 250 -1.736493 11 N s
Vector 63 Occ=0.000000D+00 E=-9.166913D-02
MO Center= -1.7D-01, 9.0D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.777436 9 C s 105 -8.949010 5 C s
159 6.263754 7 N s 132 -5.408574 6 N s
107 -4.090007 5 C py 108 3.737830 5 C pz
135 3.719506 6 N pz 162 3.038290 7 N pz
199 3.028309 9 C pz 160 -2.871839 7 N px
Vector 64 Occ=0.000000D+00 E=-8.026738D-02
MO Center= -6.1D-01, -7.6D-01, 6.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 5.783226 5 C py 196 -5.582758 9 C s
41 4.375564 2 N s 43 -3.780874 2 N py
132 3.715623 6 N s 108 -2.810072 5 C pz
162 -2.800140 7 N pz 250 2.723175 11 N s
252 -2.671158 11 N py 159 -2.296379 7 N s
Vector 65 Occ=0.000000D+00 E=-7.343703D-02
MO Center= -1.2D-01, -1.7D-01, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.565314 7 N s 132 -4.933339 6 N s
196 3.695902 9 C s 108 3.591486 5 C pz
43 3.037029 2 N py 107 -2.341864 5 C py
162 2.280088 7 N pz 14 2.215136 1 O s
106 2.165173 5 C px 133 -2.125900 6 N px
Vector 66 Occ=0.000000D+00 E=-6.399714D-02
MO Center= 5.3D-01, -9.5D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.360435 7 N s 105 -7.259278 5 C s
132 -4.051342 6 N s 41 3.499013 2 N s
135 2.988321 6 N pz 108 2.447783 5 C pz
44 -2.391083 2 N pz 68 2.300201 3 O s
134 -2.230234 6 N py 198 -2.164745 9 C py
Vector 67 Occ=0.000000D+00 E=-5.543749D-02
MO Center= 2.1D-01, -3.8D-01, 3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.016878 2 N s 159 8.947275 7 N s
196 -7.574488 9 C s 105 -7.534389 5 C s
250 7.504197 11 N s 132 -4.538907 6 N s
68 -3.647708 3 O s 101 -3.011538 5 C s
108 -2.989577 5 C pz 43 2.786166 2 N py
Vector 68 Occ=0.000000D+00 E=-5.074313D-02
MO Center= 1.9D-01, -3.7D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.827014 9 C s 132 -7.800933 6 N s
105 -7.040975 5 C s 159 6.972884 7 N s
253 4.747113 11 N pz 44 4.631383 2 N pz
68 -2.549187 3 O s 198 -2.456164 9 C py
162 2.382782 7 N pz 252 -2.386261 11 N py
Vector 69 Occ=0.000000D+00 E=-4.647383D-02
MO Center= 3.4D-02, -1.4D-01, -3.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.348260 2 N s 132 -2.350035 6 N s
161 -2.314590 7 N py 196 -2.283747 9 C s
44 1.986591 2 N pz 175 1.892754 8 H s
250 1.828534 11 N s 42 -1.725448 2 N px
251 -1.615612 11 N px 68 -1.501930 3 O s
Vector 70 Occ=0.000000D+00 E=-3.714929D-02
MO Center= -2.0D-01, -9.4D-02, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.180785 5 C s 196 -9.250205 9 C s
159 7.600332 7 N s 41 -5.784912 2 N s
108 -3.570087 5 C pz 253 -3.422174 11 N pz
135 2.570195 6 N pz 42 2.503515 2 N px
68 2.251568 3 O s 175 -2.109903 8 H s
Vector 71 Occ=0.000000D+00 E=-3.346389D-02
MO Center= -3.5D-01, -3.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.018727 7 N s 132 -10.344771 6 N s
135 4.668128 6 N pz 43 -4.396537 2 N py
134 -3.697501 6 N py 250 -3.347301 11 N s
162 3.329422 7 N pz 44 -2.950963 2 N pz
133 -2.271406 6 N px 68 2.152509 3 O s
Vector 72 Occ=0.000000D+00 E=-2.697860D-02
MO Center= -8.6D-02, -6.5D-01, 6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -9.857526 5 C s 41 9.390328 2 N s
196 7.843542 9 C s 42 6.964229 2 N px
44 -5.184722 2 N pz 106 -3.722666 5 C px
276 -3.054903 13 H s 15 -2.893386 1 O px
159 -2.882051 7 N s 250 -2.601261 11 N s
Vector 73 Occ=0.000000D+00 E=-2.267531D-02
MO Center= 8.5D-02, -2.1D-01, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.870700 2 N s 108 -9.393301 5 C pz
250 -9.272465 11 N s 132 -5.329127 6 N s
107 5.251699 5 C py 14 -5.045472 1 O s
106 4.582058 5 C px 135 3.001794 6 N pz
15 2.946316 1 O px 276 2.808833 13 H s
Vector 74 Occ=0.000000D+00 E=-1.734154D-02
MO Center= 4.0D-01, 3.0D-01, -5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.107096 6 N s 41 -8.199449 2 N s
250 -6.514589 11 N s 198 -4.937955 9 C py
252 4.913724 11 N py 266 4.083538 12 H s
162 -4.054801 7 N pz 107 -3.660202 5 C py
108 3.469500 5 C pz 159 -3.220195 7 N s
Vector 75 Occ=0.000000D+00 E=-3.112643D-03
MO Center= -5.5D-02, -1.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.852354 9 C s 132 8.644759 6 N s
159 -8.323481 7 N s 108 6.771074 5 C pz
105 -6.294802 5 C s 135 -5.072726 6 N pz
162 -5.058722 7 N pz 43 4.268240 2 N py
41 -4.066754 2 N s 198 -4.043234 9 C py
Vector 76 Occ=0.000000D+00 E= 7.722927D-03
MO Center= -3.5D-01, 2.2D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.343579 11 N s 105 -11.480527 5 C s
108 10.834043 5 C pz 159 -10.611044 7 N s
196 8.364961 9 C s 106 -8.167675 5 C px
43 -6.530199 2 N py 107 6.146694 5 C py
14 -5.856254 1 O s 68 5.452240 3 O s
Vector 77 Occ=0.000000D+00 E= 2.391925D-02
MO Center= 3.4D-02, 5.3D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -22.378190 9 C s 41 20.610019 2 N s
132 -17.849734 6 N s 105 17.246557 5 C s
108 -13.660710 5 C pz 159 11.623122 7 N s
107 10.863783 5 C py 106 6.469241 5 C px
14 -5.197448 1 O s 199 -5.191077 9 C pz
Vector 78 Occ=0.000000D+00 E= 3.432807D-02
MO Center= 6.4D-01, 5.9D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.953377 6 N s 159 -13.788370 7 N s
196 9.236922 9 C s 108 7.124520 5 C pz
105 -6.606540 5 C s 41 -5.033460 2 N s
135 -4.564598 6 N pz 197 -3.702384 9 C px
43 -2.256276 2 N py 161 2.266648 7 N py
Vector 79 Occ=0.000000D+00 E= 4.174013D-02
MO Center= 2.0D-01, 3.9D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.505478 6 N py 43 4.699667 2 N py
252 4.670645 11 N py 266 4.685891 12 H s
159 -4.557213 7 N s 107 -3.598618 5 C py
135 -2.978184 6 N pz 108 2.925587 5 C pz
14 2.836043 1 O s 192 -2.546922 9 C s
Vector 80 Occ=0.000000D+00 E= 4.525675D-02
MO Center= -1.6D-01, 6.9D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 36.899194 6 N s 159 -36.102389 7 N s
41 15.308224 2 N s 162 -10.021594 7 N pz
135 -9.061849 6 N pz 108 -8.046347 5 C pz
196 -7.923795 9 C s 14 -5.798801 1 O s
105 5.794237 5 C s 160 5.294246 7 N px
Vector 81 Occ=0.000000D+00 E= 7.191792D-02
MO Center= 1.9D-01, 7.4D-01, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.729355 7 N s 161 -10.983578 7 N py
41 9.375372 2 N s 252 -8.338121 11 N py
132 -7.863903 6 N s 250 -6.032452 11 N s
134 5.715756 6 N py 43 5.559750 2 N py
266 -4.797347 12 H s 223 -4.421115 10 O s
Vector 82 Occ=0.000000D+00 E= 7.723689D-02
MO Center= 4.3D-01, 1.3D+00, -1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.873202 6 N s 159 -12.747825 7 N s
250 6.964657 11 N s 162 -6.877815 7 N pz
161 6.535808 7 N py 105 5.266212 5 C s
196 -4.773712 9 C s 175 -3.932183 8 H s
44 3.594694 2 N pz 223 -3.461844 10 O s
Vector 83 Occ=0.000000D+00 E= 8.434473D-02
MO Center= 8.8D-01, -1.8D-01, -1.2D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.937423 7 N s 132 -20.716611 6 N s
14 -11.592825 1 O s 43 -9.439677 2 N py
135 8.815545 6 N pz 134 -7.343281 6 N py
162 6.836851 7 N pz 223 -6.202067 10 O s
42 5.458345 2 N px 250 5.353890 11 N s
Vector 84 Occ=0.000000D+00 E= 8.777164D-02
MO Center= 1.2D+00, 8.0D-01, -2.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 30.360785 5 C s 196 -29.112065 9 C s
132 -27.843087 6 N s 159 25.859827 7 N s
108 -12.352257 5 C pz 199 -12.135753 9 C pz
106 7.293912 5 C px 14 6.707638 1 O s
197 5.954474 9 C px 162 5.879330 7 N pz
Vector 85 Occ=0.000000D+00 E= 9.345457D-02
MO Center= 5.5D-01, 4.9D-02, -8.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 14.013494 5 C s 196 -12.766397 9 C s
159 7.619754 7 N s 108 -6.541685 5 C pz
132 -6.549004 6 N s 107 5.650163 5 C py
14 5.019666 1 O s 199 -4.766672 9 C pz
197 3.610917 9 C px 266 -3.360341 12 H s
Vector 86 Occ=0.000000D+00 E= 1.079535D-01
MO Center= -4.8D-01, -9.0D-01, 1.1D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.565813 2 N s 132 -17.244534 6 N s
159 15.703591 7 N s 68 -14.574736 3 O s
14 -12.871826 1 O s 196 -11.024441 9 C s
44 8.691899 2 N pz 108 -7.888634 5 C pz
105 6.791758 5 C s 223 6.571643 10 O s
Vector 87 Occ=0.000000D+00 E= 1.226244D-01
MO Center= 1.5D-01, 1.6D-02, -3.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.818169 7 N s 132 -6.453905 6 N s
252 -5.464079 11 N py 68 5.103818 3 O s
161 -4.387701 7 N py 250 -4.109665 11 N s
44 -2.818655 2 N pz 14 -2.707422 1 O s
266 -2.586653 12 H s 196 2.495421 9 C s
Vector 88 Occ=0.000000D+00 E= 1.341888D-01
MO Center= -7.2D-01, -3.7D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.437587 7 N s 132 -33.790008 6 N s
68 21.629329 3 O s 135 17.028033 6 N pz
41 -16.739754 2 N s 134 -12.287970 6 N py
162 11.669382 7 N pz 84 -9.677796 4 H s
70 -8.314551 3 O py 44 -7.914474 2 N pz
Vector 89 Occ=0.000000D+00 E= 1.607172D-01
MO Center= 1.9D-01, 6.0D-01, -6.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.354508 7 N s 132 -18.036135 6 N s
196 -8.614743 9 C s 105 6.337528 5 C s
175 -5.528230 8 H s 135 4.476062 6 N pz
223 3.952884 10 O s 68 -3.913119 3 O s
41 3.656093 2 N s 162 3.643009 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.805507D-01
MO Center= -9.9D-01, 7.5D-02, 1.2D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 59.759096 7 N s 132 -49.496444 6 N s
135 21.305030 6 N pz 162 14.437913 7 N pz
134 -12.453948 6 N py 133 -9.651772 6 N px
160 -8.411169 7 N px 14 6.524822 1 O s
71 5.377780 3 O pz 70 -5.150042 3 O py
Vector 91 Occ=0.000000D+00 E= 2.082499D-01
MO Center= -4.1D-01, -1.4D+00, 1.0D+00, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.111003 7 N s 132 12.992278 6 N s
43 -11.095432 2 N py 14 -10.839144 1 O s
68 8.738294 3 O s 107 4.757818 5 C py
42 4.390291 2 N px 250 4.149467 11 N s
135 -3.946958 6 N pz 276 -3.716512 13 H s
Vector 92 Occ=0.000000D+00 E= 2.177135D-01
MO Center= -2.3D-01, -9.3D-01, 8.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.343359 7 N s 132 -6.185431 6 N s
68 4.106169 3 O s 135 3.771090 6 N pz
276 3.749189 13 H s 101 -3.137369 5 C s
41 -3.062844 2 N s 134 -2.449475 6 N py
70 -1.883923 3 O py 196 -1.875445 9 C s
Vector 93 Occ=0.000000D+00 E= 2.461640D-01
MO Center= -1.0D-01, -5.2D-01, 1.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.516191 7 N s 132 -15.051090 6 N s
196 -13.599611 9 C s 105 11.126301 5 C s
41 10.545737 2 N s 108 -9.932234 5 C pz
68 -9.651499 3 O s 44 7.567403 2 N pz
135 6.764564 6 N pz 250 -6.016408 11 N s
Vector 94 Occ=0.000000D+00 E= 2.475114D-01
MO Center= -6.2D-01, -4.9D-01, 1.3D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.309184 2 N s 132 -13.427977 6 N s
68 -13.164762 3 O s 159 12.783183 7 N s
196 -9.993177 9 C s 108 -9.307431 5 C pz
44 8.739126 2 N pz 42 -5.760675 2 N px
84 -4.989181 4 H s 105 4.833825 5 C s
Vector 95 Occ=0.000000D+00 E= 2.600117D-01
MO Center= 1.0D-01, -2.1D-01, -4.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.292589 7 N s 132 -15.516171 6 N s
68 15.060459 3 O s 43 -10.257134 2 N py
135 10.029471 6 N pz 250 -9.217806 11 N s
14 -8.521987 1 O s 134 -7.942461 6 N py
162 6.737363 7 N pz 42 6.630220 2 N px
Vector 96 Occ=0.000000D+00 E= 2.662718D-01
MO Center= -2.3D-02, 5.9D-01, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.048744 11 N s 175 -5.074577 8 H s
14 4.904669 1 O s 41 -4.193019 2 N s
196 -4.188029 9 C s 132 4.037303 6 N s
159 3.937900 7 N s 44 3.870068 2 N pz
161 3.117315 7 N py 42 -2.974476 2 N px
Vector 97 Occ=0.000000D+00 E= 2.767814D-01
MO Center= 3.3D-01, 4.9D-01, -7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.589355 7 N s 68 4.367171 3 O s
132 -4.013700 6 N s 43 -3.850900 2 N py
14 -3.765925 1 O s 135 3.032568 6 N pz
42 2.977125 2 N px 175 2.063450 8 H s
134 -2.045059 6 N py 162 1.984440 7 N pz
Vector 98 Occ=0.000000D+00 E= 2.828713D-01
MO Center= 4.4D-01, 6.1D-01, -9.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.394797 11 N s 175 7.794919 8 H s
161 -7.701725 7 N py 266 -6.600603 12 H s
252 -3.574471 11 N py 159 -3.391509 7 N s
198 3.347445 9 C py 105 -3.226730 5 C s
246 3.139661 11 N s 101 -2.912152 5 C s
Vector 99 Occ=0.000000D+00 E= 2.990121D-01
MO Center= 5.3D-01, -2.2D-01, -6.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.816786 6 N s 159 -4.659677 7 N s
101 2.671231 5 C s 135 -1.758294 6 N pz
192 1.639786 9 C s 68 -1.619081 3 O s
162 -1.537449 7 N pz 223 -1.494372 10 O s
41 1.473936 2 N s 252 1.251554 11 N py
Vector 100 Occ=0.000000D+00 E= 3.160497D-01
MO Center= -2.0D-01, 3.7D-02, -3.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -9.838426 9 C s 41 9.722452 2 N s
105 9.225797 5 C s 108 -9.097469 5 C pz
132 -7.042757 6 N s 101 -5.372741 5 C s
106 5.207470 5 C px 250 -4.527378 11 N s
104 -4.437841 5 C pz 107 3.983513 5 C py
Vector 101 Occ=0.000000D+00 E= 3.329392D-01
MO Center= 2.5D-01, 1.2D-02, -7.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.608677 2 N s 132 5.599693 6 N s
105 -5.216963 5 C s 68 -4.938211 3 O s
159 -4.875593 7 N s 266 -4.399845 12 H s
14 -4.293078 1 O s 103 -3.882541 5 C py
101 3.700332 5 C s 194 3.452120 9 C py
Vector 102 Occ=0.000000D+00 E= 3.374385D-01
MO Center= 5.1D-02, 6.9D-01, -5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.367637 7 N s 41 4.215089 2 N s
132 -3.936959 6 N s 105 -2.927769 5 C s
135 2.681542 6 N pz 104 -2.640196 5 C pz
250 -2.567036 11 N s 134 -2.470965 6 N py
162 2.480240 7 N pz 102 2.342395 5 C px
Vector 103 Occ=0.000000D+00 E= 3.438955D-01
MO Center= -7.6D-02, 4.7D-01, -3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.651568 7 N s 132 -7.708707 6 N s
250 -4.283182 11 N s 135 3.485776 6 N pz
104 -2.841543 5 C pz 105 -2.581060 5 C s
102 2.419046 5 C px 42 -2.203509 2 N px
14 2.185088 1 O s 106 2.034046 5 C px
Vector 104 Occ=0.000000D+00 E= 3.640423D-01
MO Center= 1.3D-01, 3.8D-01, -2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.090023 2 N s 108 -6.209476 5 C pz
101 -5.900211 5 C s 196 -5.887833 9 C s
250 -4.982540 11 N s 68 -4.729082 3 O s
159 4.567018 7 N s 192 4.506226 9 C s
194 -4.303375 9 C py 162 -3.575505 7 N pz
Vector 105 Occ=0.000000D+00 E= 3.863834D-01
MO Center= -1.2D-02, 3.1D-01, -1.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.393451 2 N s 250 -9.112084 11 N s
105 7.656849 5 C s 108 -6.268905 5 C pz
101 5.038296 5 C s 196 -4.736906 9 C s
68 -4.639928 3 O s 14 -4.066360 1 O s
252 -3.990700 11 N py 246 -3.789474 11 N s
Vector 106 Occ=0.000000D+00 E= 3.893077D-01
MO Center= -5.7D-01, -3.8D-01, 1.2D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.047666 5 C s 101 4.838719 5 C s
196 -4.183217 9 C s 159 -3.306211 7 N s
108 -3.069022 5 C pz 250 -2.717593 11 N s
266 -2.335003 12 H s 42 -2.310093 2 N px
41 2.259671 2 N s 106 2.171863 5 C px
Vector 107 Occ=0.000000D+00 E= 3.995762D-01
MO Center= -2.5D-01, 5.3D-02, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.125208 2 N py 159 -7.891470 7 N s
14 7.204408 1 O s 104 -5.756916 5 C pz
196 5.212079 9 C s 134 3.936454 6 N py
135 -3.528817 6 N pz 250 -3.464514 11 N s
107 -3.415663 5 C py 37 3.083880 2 N s
Vector 108 Occ=0.000000D+00 E= 4.189726D-01
MO Center= -7.5D-02, 1.7D-01, -3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.353839 2 N s 105 -5.596883 5 C s
161 -4.499791 7 N py 14 -4.372286 1 O s
252 -4.371756 11 N py 250 -4.014373 11 N s
104 -3.751491 5 C pz 175 3.699928 8 H s
107 3.628690 5 C py 155 3.216010 7 N s
Vector 109 Occ=0.000000D+00 E= 4.287767D-01
MO Center= 2.6D-01, 4.3D-01, 1.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.764570 2 N s 132 -6.159785 6 N s
161 -5.998949 7 N py 252 -5.815659 11 N py
250 -5.463901 11 N s 175 4.136728 8 H s
104 -4.002893 5 C pz 155 3.741262 7 N s
43 3.507359 2 N py 128 -3.398093 6 N s
Vector 110 Occ=0.000000D+00 E= 4.352177D-01
MO Center= -1.1D-01, 3.5D-01, -4.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.988537 7 N s 132 -21.161407 6 N s
105 19.687898 5 C s 196 -14.874272 9 C s
101 11.418022 5 C s 108 -9.048207 5 C pz
135 7.669907 6 N pz 250 -5.753663 11 N s
41 -5.436301 2 N s 106 4.882524 5 C px
Vector 111 Occ=0.000000D+00 E= 4.541508D-01
MO Center= -3.9D-01, 6.3D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.585336 7 N s 132 -3.273078 6 N s
135 3.065371 6 N pz 41 -2.435983 2 N s
105 2.012315 5 C s 42 1.989103 2 N px
68 1.728789 3 O s 14 -1.700384 1 O s
106 -1.542557 5 C px 108 -1.534027 5 C pz
Vector 112 Occ=0.000000D+00 E= 4.638046D-01
MO Center= 2.4D-01, 4.5D-01, -7.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.492083 9 C s 196 9.726391 9 C s
223 -9.188319 10 O s 101 6.966464 5 C s
105 -5.872840 5 C s 103 5.139813 5 C py
195 -5.056835 9 C pz 219 -4.311362 10 O s
108 3.353651 5 C pz 128 -3.266057 6 N s
Vector 113 Occ=0.000000D+00 E= 4.851036D-01
MO Center= 2.1D-01, -3.4D-01, -3.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.296760 6 N s 159 -14.002604 7 N s
41 -10.896242 2 N s 196 6.658183 9 C s
135 -6.448850 6 N pz 162 -4.613045 7 N pz
103 -4.250857 5 C py 192 4.049066 9 C s
252 -3.870903 11 N py 101 3.843872 5 C s
Vector 114 Occ=0.000000D+00 E= 4.916672D-01
MO Center= -1.8D-01, -6.3D-02, 4.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.806010 6 N s 159 -4.471926 7 N s
41 -4.253266 2 N s 133 1.757199 6 N px
68 1.675006 3 O s 108 1.645633 5 C pz
196 1.614132 9 C s 37 1.487320 2 N s
10 -1.474952 1 O s 14 1.240726 1 O s
Vector 115 Occ=0.000000D+00 E= 5.120973D-01
MO Center= -1.5D-01, -1.2D+00, 4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.288863 2 N s 250 -7.019306 11 N s
192 6.010963 9 C s 132 -5.436457 6 N s
105 5.251843 5 C s 101 5.102271 5 C s
14 -4.229701 1 O s 159 4.151702 7 N s
108 -3.177722 5 C pz 248 -3.103001 11 N py
Vector 116 Occ=0.000000D+00 E= 5.253463D-01
MO Center= 8.1D-03, 9.9D-01, -6.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.465803 6 N s 159 -15.510352 7 N s
223 -7.515688 10 O s 105 -5.659432 5 C s
192 5.438384 9 C s 162 -5.102455 7 N pz
195 -4.296798 9 C pz 41 4.147776 2 N s
194 4.016278 9 C py 196 3.987792 9 C s
Vector 117 Occ=0.000000D+00 E= 5.324917D-01
MO Center= 1.4D-01, -3.0D-01, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.036232 7 N s 132 -8.305618 6 N s
196 -5.689114 9 C s 192 -4.956393 9 C s
41 -4.701827 2 N s 105 4.439628 5 C s
250 4.120005 11 N s 14 3.910408 1 O s
157 -3.076117 7 N py 195 -2.902727 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.479891D-01
MO Center= 7.3D-02, 7.2D-02, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.734531 2 N s 250 -6.573989 11 N s
192 6.329788 9 C s 159 -5.306391 7 N s
161 3.936857 7 N py 157 3.700267 7 N py
108 -3.411009 5 C pz 196 3.341290 9 C s
195 3.322905 9 C pz 132 3.157884 6 N s
Vector 119 Occ=0.000000D+00 E= 5.569753D-01
MO Center= 1.7D-01, 2.5D-01, -5.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.448526 11 N s 192 2.261684 9 C s
41 1.825032 2 N s 108 -1.545755 5 C pz
135 1.272272 6 N pz 196 1.259300 9 C s
102 1.204218 5 C px 157 1.146789 7 N py
247 -1.067655 11 N px 248 -0.995197 11 N py
Vector 120 Occ=0.000000D+00 E= 5.811566D-01
MO Center= 1.5D-01, -6.4D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.712602 6 N s 159 -10.752972 7 N s
155 4.436337 7 N s 101 -4.300139 5 C s
41 3.888244 2 N s 162 -3.183548 7 N pz
37 3.114635 2 N s 246 3.050150 11 N s
250 -2.718946 11 N s 135 -2.702709 6 N pz
Vector 121 Occ=0.000000D+00 E= 5.850950D-01
MO Center= 4.5D-02, -3.1D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.476214 7 N s 132 11.365103 6 N s
135 -3.972117 6 N pz 37 3.298576 2 N s
162 -3.307756 7 N pz 196 3.159956 9 C s
101 -3.074931 5 C s 155 3.024427 7 N s
223 -2.939595 10 O s 14 2.894648 1 O s
Vector 122 Occ=0.000000D+00 E= 6.227068D-01
MO Center= 1.4D-01, -2.9D-01, -8.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.100708 5 C s 132 -6.907519 6 N s
196 -6.472918 9 C s 246 5.087581 11 N s
250 4.324099 11 N s 192 -4.088241 9 C s
104 4.026547 5 C pz 101 3.810167 5 C s
44 3.281956 2 N pz 68 -2.996224 3 O s
Vector 123 Occ=0.000000D+00 E= 6.457994D-01
MO Center= -2.4D-01, 3.6D-01, 4.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.705160 6 N s 159 -8.405556 7 N s
68 -7.775083 3 O s 103 -5.931322 5 C py
43 5.347244 2 N py 161 -5.257949 7 N py
250 -5.117415 11 N s 252 -4.296047 11 N py
107 -4.071946 5 C py 135 -3.968384 6 N pz
Vector 124 Occ=0.000000D+00 E= 6.596083D-01
MO Center= 1.0D-01, 2.9D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.398022 2 N s 250 -4.828345 11 N s
132 -4.660713 6 N s 252 -4.495830 11 N py
159 4.405624 7 N s 248 -4.290409 11 N py
68 -4.112785 3 O s 103 3.993918 5 C py
266 -3.967305 12 H s 155 -3.671357 7 N s
Vector 125 Occ=0.000000D+00 E= 6.820636D-01
MO Center= 1.7D-01, 1.1D-02, -2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.390648 6 N s 159 -10.644654 7 N s
196 5.212604 9 C s 41 -5.167500 2 N s
192 4.885045 9 C s 101 -4.172382 5 C s
128 3.198528 6 N s 161 2.924228 7 N py
108 2.773842 5 C pz 105 -2.750391 5 C s
Vector 126 Occ=0.000000D+00 E= 6.925764D-01
MO Center= -2.2D-02, 7.5D-02, 1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.297608 6 N s 159 -6.885748 7 N s
196 5.975577 9 C s 105 -4.183686 5 C s
192 3.431693 9 C s 250 -3.201430 11 N s
246 -2.663694 11 N s 107 -2.578225 5 C py
41 -2.217356 2 N s 108 2.113012 5 C pz
Vector 127 Occ=0.000000D+00 E= 7.008747D-01
MO Center= 1.9D-01, -2.7D-02, -3.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.875065 11 N s 196 7.233087 9 C s
101 6.149470 5 C s 105 -4.861746 5 C s
161 4.067981 7 N py 41 -3.833392 2 N s
175 -3.592349 8 H s 108 3.339787 5 C pz
104 -2.888506 5 C pz 40 2.426765 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.105292D-01
MO Center= -7.1D-01, -9.6D-02, 1.4D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.780634 7 N s 132 11.645399 6 N s
14 3.944039 1 O s 68 -3.756260 3 O s
135 -3.561771 6 N pz 39 3.516377 2 N py
103 -3.237287 5 C py 192 -2.820136 9 C s
101 -2.712048 5 C s 41 2.572619 2 N s
Vector 129 Occ=0.000000D+00 E= 7.173001D-01
MO Center= -5.5D-01, -3.7D-01, 1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.974167 1 O s 159 -6.546336 7 N s
192 -5.487744 9 C s 196 -4.456492 9 C s
43 4.162854 2 N py 39 4.032531 2 N py
41 3.799369 2 N s 68 -3.523940 3 O s
246 3.536451 11 N s 132 3.432575 6 N s
Vector 130 Occ=0.000000D+00 E= 7.338601D-01
MO Center= 2.2D-01, -4.7D-01, 3.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.197484 7 N s 132 -5.766001 6 N s
161 -5.301648 7 N py 250 -4.342124 11 N s
107 -3.404420 5 C py 155 -3.097374 7 N s
162 2.817280 7 N pz 175 2.810578 8 H s
41 -2.554279 2 N s 101 2.498451 5 C s
Vector 131 Occ=0.000000D+00 E= 7.597572D-01
MO Center= -4.2D-01, 2.4D-02, 7.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.084697 7 N s 132 -12.065925 6 N s
135 4.826034 6 N pz 101 4.026908 5 C s
162 3.850876 7 N pz 134 -3.428204 6 N py
14 -2.697709 1 O s 37 2.669670 2 N s
64 -2.636478 3 O s 196 2.422525 9 C s
Vector 132 Occ=0.000000D+00 E= 7.747521D-01
MO Center= 1.3D-01, 2.1D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.475582 3 O s 132 4.410924 6 N s
101 -4.299691 5 C s 159 -3.534745 7 N s
44 -2.918204 2 N pz 196 2.531238 9 C s
105 -2.488247 5 C s 14 -2.359751 1 O s
41 -2.331666 2 N s 42 2.008922 2 N px
Vector 133 Occ=0.000000D+00 E= 7.878803D-01
MO Center= -1.2D-01, -3.1D-01, 3.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.694907 2 N s 132 -3.700582 6 N s
196 -3.697718 9 C s 39 -3.020465 2 N py
246 2.954337 11 N s 103 2.935056 5 C py
161 -2.807041 7 N py 192 -2.762403 9 C s
105 2.664263 5 C s 134 2.608764 6 N py
Vector 134 Occ=0.000000D+00 E= 8.024307D-01
MO Center= 8.5D-01, 4.0D-01, -1.5D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.878711 7 N s 132 -8.435683 6 N s
135 4.168237 6 N pz 162 2.416450 7 N pz
134 -2.055918 6 N py 160 -1.934380 7 N px
192 -1.829148 9 C s 39 1.680322 2 N py
14 1.627755 1 O s 38 -1.558942 2 N px
Vector 135 Occ=0.000000D+00 E= 8.238881D-01
MO Center= 8.0D-01, 2.9D-01, -1.2D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.352064 7 N s 132 14.597625 6 N s
192 7.403499 9 C s 41 5.858362 2 N s
135 -5.839703 6 N pz 162 -4.312713 7 N pz
14 -3.341431 1 O s 133 3.121492 6 N px
223 -3.065246 10 O s 219 -2.900589 10 O s
Vector 136 Occ=0.000000D+00 E= 8.261255D-01
MO Center= 9.0D-01, 6.2D-01, -1.8D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.257450 6 N s 159 -14.313631 7 N s
105 -8.312207 5 C s 192 -8.010234 9 C s
196 7.268794 9 C s 223 5.163507 10 O s
37 -4.926694 2 N s 101 4.421074 5 C s
199 4.375250 9 C pz 219 4.376317 10 O s
Vector 137 Occ=0.000000D+00 E= 8.409384D-01
MO Center= -4.4D-03, -4.0D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -6.986375 6 N s 68 6.886504 3 O s
159 6.486203 7 N s 101 -4.475033 5 C s
44 -3.661561 2 N pz 41 -2.853424 2 N s
155 -2.853211 7 N s 38 2.712785 2 N px
14 -2.178980 1 O s 102 -2.121573 5 C px
Vector 138 Occ=0.000000D+00 E= 8.570289D-01
MO Center= 3.0D-02, 3.5D-01, -2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.539345 7 N s 132 -11.072306 6 N s
135 4.340570 6 N pz 101 -4.122370 5 C s
14 2.957737 1 O s 162 2.872126 7 N pz
44 -2.330402 2 N pz 41 -2.194734 2 N s
70 -2.201575 3 O py 246 2.149023 11 N s
Vector 139 Occ=0.000000D+00 E= 8.705974D-01
MO Center= 4.7D-01, 3.7D-01, -9.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.231603 7 N s 132 -12.024363 6 N s
135 5.587238 6 N pz 162 4.222888 7 N pz
134 -3.389932 6 N py 41 -3.094621 2 N s
192 -3.068480 9 C s 14 2.988297 1 O s
68 2.840091 3 O s 246 2.792664 11 N s
Vector 140 Occ=0.000000D+00 E= 8.877363D-01
MO Center= 1.5D-01, -2.1D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.433962 2 N s 101 -7.175074 5 C s
105 -6.911555 5 C s 246 6.468101 11 N s
68 -5.120501 3 O s 155 5.012712 7 N s
250 4.909980 11 N s 196 4.641905 9 C s
195 -3.826849 9 C pz 103 3.783729 5 C py
Vector 141 Occ=0.000000D+00 E= 9.186693D-01
MO Center= -2.4D-02, 5.8D-01, -3.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.685122 6 N s 159 -9.620079 7 N s
128 -7.332435 6 N s 41 -6.780115 2 N s
196 6.655918 9 C s 101 6.234409 5 C s
155 5.999234 7 N s 103 5.768479 5 C py
192 -5.213638 9 C s 68 5.081105 3 O s
Vector 142 Occ=0.000000D+00 E= 9.359904D-01
MO Center= -2.1D-01, -8.0D-01, 5.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.277351 7 N s 101 -4.629466 5 C s
104 4.118897 5 C pz 250 3.542721 11 N s
249 3.465901 11 N pz 132 -3.327198 6 N s
246 2.967716 11 N s 43 -2.907693 2 N py
14 -2.597675 1 O s 247 -2.457081 11 N px
Vector 143 Occ=0.000000D+00 E= 9.747543D-01
MO Center= -2.9D-01, -2.2D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.084245 5 C pz 37 6.006370 2 N s
41 5.356083 2 N s 246 -4.547641 11 N s
250 -3.842570 11 N s 102 3.575748 5 C px
192 3.296158 9 C s 196 3.124088 9 C s
105 -2.824565 5 C s 158 2.043759 7 N pz
Vector 144 Occ=0.000000D+00 E= 9.993350D-01
MO Center= 2.0D-01, -3.4D-01, -3.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.237301 9 C s 101 8.734209 5 C s
249 -5.993842 11 N pz 41 -4.530682 2 N s
194 3.683289 9 C py 37 -3.244960 2 N s
248 3.023943 11 N py 68 2.928908 3 O s
247 2.923900 11 N px 195 -2.821794 9 C pz
Vector 145 Occ=0.000000D+00 E= 1.015145D+00
MO Center= -3.5D-02, 2.1D-01, 7.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.701850 6 N s 194 -4.609016 9 C py
159 -4.425406 7 N s 158 -3.612569 7 N pz
132 3.529899 6 N s 84 3.292363 4 H s
101 -3.048419 5 C s 134 3.050241 6 N py
161 -3.006853 7 N py 246 -2.995597 11 N s
Vector 146 Occ=0.000000D+00 E= 1.032625D+00
MO Center= -6.7D-02, -1.7D-01, -6.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.011615 7 N s 132 -5.131546 6 N s
252 -2.958348 11 N py 161 -2.848324 7 N py
41 2.590460 2 N s 246 -2.157099 11 N s
128 2.143240 6 N s 266 -2.146281 12 H s
175 1.988806 8 H s 250 -1.913487 11 N s
Vector 147 Occ=0.000000D+00 E= 1.045926D+00
MO Center= -7.4D-02, -4.5D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.870570 6 N s 249 3.277852 11 N pz
104 3.223649 5 C pz 194 -2.526901 9 C py
158 -2.302011 7 N pz 37 -2.204004 2 N s
276 2.200352 13 H s 192 2.144819 9 C s
155 -2.003206 7 N s 247 -1.828645 11 N px
Vector 148 Occ=0.000000D+00 E= 1.051203D+00
MO Center= 8.6D-02, 7.7D-01, -3.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.555483 7 N s 132 -8.090510 6 N s
128 7.801550 6 N s 192 -6.824154 9 C s
158 -6.603796 7 N pz 156 4.097815 7 N px
101 3.851253 5 C s 194 -3.842983 9 C py
246 -3.362506 11 N s 266 3.042121 12 H s
Vector 149 Occ=0.000000D+00 E= 1.074462D+00
MO Center= -1.5D-01, -3.7D-01, 6.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.413567 5 C s 159 8.433881 7 N s
132 -7.113318 6 N s 37 -6.712426 2 N s
196 -4.734579 9 C s 105 4.622276 5 C s
84 -4.537635 4 H s 266 -3.796632 12 H s
68 3.756627 3 O s 41 -3.673903 2 N s
Vector 150 Occ=0.000000D+00 E= 1.085234D+00
MO Center= 3.1D-01, 3.3D-01, -6.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.977046 7 N s 250 -6.018331 11 N s
246 -5.759543 11 N s 101 5.392090 5 C s
105 5.379656 5 C s 132 -4.963683 6 N s
196 -4.080412 9 C s 108 -3.758187 5 C pz
155 3.537592 7 N s 135 3.051217 6 N pz
Vector 151 Occ=0.000000D+00 E= 1.143031D+00
MO Center= -4.6D-02, -1.3D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.245840 6 N s 159 -7.412083 7 N s
155 3.998034 7 N s 192 3.419704 9 C s
14 3.178981 1 O s 135 -3.192923 6 N pz
162 -3.092345 7 N pz 248 -2.887256 11 N py
41 -2.821392 2 N s 175 -2.806736 8 H s
Vector 152 Occ=0.000000D+00 E= 1.166362D+00
MO Center= 4.6D-03, 4.5D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.965433 3 O s 101 -2.496915 5 C s
248 -2.437316 11 N py 14 -2.402162 1 O s
194 -2.380272 9 C py 103 2.236099 5 C py
43 -1.934250 2 N py 249 1.930609 11 N pz
250 -1.753566 11 N s 39 -1.731051 2 N py
Vector 153 Occ=0.000000D+00 E= 1.182053D+00
MO Center= 3.0D-01, 6.4D-01, -6.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.218798 3 O s 14 4.172237 1 O s
175 -3.457600 8 H s 103 -3.088029 5 C py
249 -3.012476 11 N pz 101 2.899797 5 C s
132 2.792838 6 N s 219 -2.775316 10 O s
157 2.656358 7 N py 161 2.624825 7 N py
Vector 154 Occ=0.000000D+00 E= 1.236017D+00
MO Center= -5.0D-02, -1.0D+00, 7.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.878746 2 N s 14 -9.301285 1 O s
68 -8.447847 3 O s 159 7.513564 7 N s
132 -6.772005 6 N s 108 -4.927469 5 C pz
196 -4.156895 9 C s 10 4.013147 1 O s
252 -4.008159 11 N py 266 -4.012307 12 H s
Vector 155 Occ=0.000000D+00 E= 1.244859D+00
MO Center= 4.5D-02, 3.4D-01, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.592042 2 N s 68 -5.838940 3 O s
159 3.085904 7 N s 132 -2.987348 6 N s
44 2.296962 2 N pz 196 -2.218970 9 C s
108 -2.151771 5 C pz 14 -2.081023 1 O s
64 1.995522 3 O s 42 -1.493458 2 N px
Vector 156 Occ=0.000000D+00 E= 1.269820D+00
MO Center= 1.2D-01, 3.3D-01, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.710417 9 C s 157 4.265206 7 N py
101 3.485045 5 C s 161 3.250666 7 N py
43 -3.187123 2 N py 37 -3.144722 2 N s
155 -3.070425 7 N s 175 -3.052707 8 H s
14 -2.963295 1 O s 104 2.937534 5 C pz
Vector 157 Occ=0.000000D+00 E= 1.298833D+00
MO Center= -9.7D-02, -3.5D-01, 3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.563546 9 C s 68 6.588820 3 O s
132 4.214469 6 N s 64 -4.017232 3 O s
14 -3.728630 1 O s 248 -3.683801 11 N py
246 -3.568901 11 N s 41 -3.302509 2 N s
250 -3.176509 11 N s 37 3.136539 2 N s
Vector 158 Occ=0.000000D+00 E= 1.305726D+00
MO Center= 6.5D-02, -1.1D-03, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.075620 3 O s 14 -7.261103 1 O s
43 -5.841793 2 N py 219 3.786699 10 O s
42 3.686712 2 N px 195 3.302825 9 C pz
157 2.834614 7 N py 44 -2.814758 2 N pz
159 2.603061 7 N s 192 -2.615430 9 C s
Vector 159 Occ=0.000000D+00 E= 1.322943D+00
MO Center= 8.4D-03, -1.3D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.426288 1 O s 196 -6.421230 9 C s
105 6.235624 5 C s 159 5.193767 7 N s
132 -4.473337 6 N s 104 4.196795 5 C pz
68 -4.004805 3 O s 246 3.847663 11 N s
41 -3.141264 2 N s 250 3.030442 11 N s
Vector 160 Occ=0.000000D+00 E= 1.344613D+00
MO Center= -3.4D-01, -2.1D-01, 8.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.754490 5 C s 37 -4.217055 2 N s
40 4.166437 2 N pz 103 -3.824086 5 C py
132 3.789400 6 N s 104 3.610712 5 C pz
159 -2.937711 7 N s 246 -2.646578 11 N s
14 -2.271167 1 O s 155 2.001219 7 N s
Vector 161 Occ=0.000000D+00 E= 1.350187D+00
MO Center= -1.9D-01, 2.3D-02, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.536340 2 N s 104 -6.511223 5 C pz
192 5.709465 9 C s 103 5.615257 5 C py
40 -4.663767 2 N pz 101 -4.544704 5 C s
132 -4.419603 6 N s 159 4.076768 7 N s
41 3.591080 2 N s 219 -3.246861 10 O s
Vector 162 Occ=0.000000D+00 E= 1.365399D+00
MO Center= -2.5D-01, -1.4D-01, 4.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.678753 2 N s 41 5.380098 2 N s
101 -5.074653 5 C s 159 -3.961859 7 N s
104 -3.864005 5 C pz 132 3.416590 6 N s
246 -3.037837 11 N s 130 -2.760093 6 N py
128 2.549691 6 N s 68 -2.520351 3 O s
Vector 163 Occ=0.000000D+00 E= 1.372060D+00
MO Center= -3.8D-01, -5.2D-01, 9.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.162475 3 O s 14 -6.573189 1 O s
132 6.237793 6 N s 159 -6.062963 7 N s
43 -5.595022 2 N py 64 -4.782465 3 O s
44 -4.337013 2 N pz 196 4.270968 9 C s
105 -3.991719 5 C s 42 3.837953 2 N px
Vector 164 Occ=0.000000D+00 E= 1.396531D+00
MO Center= 4.1D-01, 2.0D-01, -7.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.934354 9 C s 219 -8.117488 10 O s
128 -6.024437 6 N s 195 -5.789615 9 C pz
132 5.704815 6 N s 105 -5.049987 5 C s
159 -5.023161 7 N s 223 -4.389569 10 O s
41 4.114025 2 N s 101 -3.713731 5 C s
Vector 165 Occ=0.000000D+00 E= 1.406369D+00
MO Center= 2.0D-01, 1.7D-01, -4.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.752888 5 C s 37 -6.219152 2 N s
128 -5.432976 6 N s 246 -5.326508 11 N s
105 4.319845 5 C s 159 4.174504 7 N s
250 -3.836010 11 N s 132 -3.761837 6 N s
68 -3.675551 3 O s 40 3.497156 2 N pz
Vector 166 Occ=0.000000D+00 E= 1.467572D+00
MO Center= -2.5D-01, -1.5D-01, 4.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.923826 2 N s 101 -8.331591 5 C s
104 -6.237801 5 C pz 132 5.157846 6 N s
39 4.640497 2 N py 159 -4.081637 7 N s
128 3.979915 6 N s 102 3.920273 5 C px
14 3.216102 1 O s 105 -3.174971 5 C s
Vector 167 Occ=0.000000D+00 E= 1.507094D+00
MO Center= 5.0D-01, 3.3D-01, -9.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.397209 6 N s 195 -1.992454 9 C pz
103 -1.859163 5 C py 105 -1.796374 5 C s
68 1.717707 3 O s 248 1.693401 11 N py
196 1.682381 9 C s 159 -1.596213 7 N s
194 1.602993 9 C py 249 -1.527350 11 N pz
Vector 168 Occ=0.000000D+00 E= 1.532277D+00
MO Center= 5.1D-02, 2.3D-01, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 9.006513 6 N s 155 -7.645231 7 N s
41 -6.596184 2 N s 37 -6.479125 2 N s
246 -5.067336 11 N s 159 4.834826 7 N s
265 4.671853 12 H s 131 -4.487069 6 N pz
104 3.878472 5 C pz 101 3.766602 5 C s
Vector 169 Occ=0.000000D+00 E= 1.601954D+00
MO Center= -1.3D-01, 5.5D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.025236 5 C s 128 -8.050123 6 N s
246 -7.452934 11 N s 192 5.676050 9 C s
41 -4.533810 2 N s 37 -3.906848 2 N s
130 3.146873 6 N py 132 -3.092372 6 N s
103 3.067488 5 C py 219 -2.649717 10 O s
Vector 170 Occ=0.000000D+00 E= 1.621315D+00
MO Center= 4.1D-02, 7.1D-02, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.704761 6 N s 159 -10.395274 7 N s
246 -9.945037 11 N s 192 8.870953 9 C s
101 5.222075 5 C s 103 -4.164779 5 C py
195 3.721559 9 C pz 135 -3.070463 6 N pz
155 -3.079479 7 N s 250 -2.855371 11 N s
Vector 171 Occ=0.000000D+00 E= 1.631822D+00
MO Center= -2.0D-01, -2.3D-01, 5.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.032338 6 N s 246 -6.621228 11 N s
159 -5.938077 7 N s 103 -5.179915 5 C py
192 5.148119 9 C s 37 -4.365187 2 N s
128 4.284202 6 N s 195 3.568862 9 C pz
101 3.185309 5 C s 155 -3.102897 7 N s
Vector 172 Occ=0.000000D+00 E= 1.646653D+00
MO Center= 2.9D-02, 7.4D-01, -3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.423145 7 N s 159 -14.921771 7 N s
128 -13.618310 6 N s 132 11.487567 6 N s
195 -5.924246 9 C pz 131 5.891442 6 N pz
158 4.876291 7 N pz 135 -4.823986 6 N pz
250 4.292963 11 N s 192 -4.263150 9 C s
Vector 173 Occ=0.000000D+00 E= 1.661032D+00
MO Center= 2.6D-01, -6.0D-01, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.696875 11 N s 192 -5.145627 9 C s
250 4.204446 11 N s 105 -3.366109 5 C s
104 3.107322 5 C pz 196 2.769485 9 C s
108 2.669331 5 C pz 195 -2.569455 9 C pz
157 -2.502782 7 N py 41 -2.424490 2 N s
Vector 174 Occ=0.000000D+00 E= 1.738976D+00
MO Center= 1.3D-01, 5.6D-01, -4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.465403 11 N s 192 -5.077684 9 C s
196 -4.564348 9 C s 174 3.891679 8 H s
155 -3.778129 7 N s 161 -3.748455 7 N py
195 -3.395287 9 C pz 157 -3.207986 7 N py
41 3.159730 2 N s 101 -2.811838 5 C s
Vector 175 Occ=0.000000D+00 E= 1.764999D+00
MO Center= -2.3D-01, -7.7D-01, 9.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.395700 6 N s 10 -3.649655 1 O s
275 3.343832 13 H s 41 -3.185189 2 N s
159 -3.150671 7 N s 11 2.367389 1 O px
174 2.178323 8 H s 83 -1.915949 4 H s
107 -1.922525 5 C py 135 -1.912772 6 N pz
Vector 176 Occ=0.000000D+00 E= 1.781250D+00
MO Center= 1.0D+00, 6.9D-01, -1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.513331 9 C d 0 220 1.242727 10 O px
275 0.951629 13 H s 234 0.938636 10 O d 0
10 -0.862889 1 O s 192 0.837934 9 C s
222 0.719942 10 O pz 41 -0.709060 2 N s
193 -0.634050 9 C px 208 -0.625986 9 C d 1
Vector 177 Occ=0.000000D+00 E= 1.846412D+00
MO Center= 1.6D-01, 4.5D-02, -3.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.661276 2 N s 103 4.420643 5 C py
155 4.169998 7 N s 128 -3.901565 6 N s
104 -3.394857 5 C pz 174 -3.363709 8 H s
37 3.248216 2 N s 159 -2.489856 7 N s
40 -2.403483 2 N pz 250 -2.194358 11 N s
Vector 178 Occ=0.000000D+00 E= 1.883658D+00
MO Center= -1.1D-01, -3.4D-01, 4.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.703693 5 C s 105 4.516269 5 C s
250 -4.093599 11 N s 265 -3.786882 12 H s
128 -3.766010 6 N s 41 -3.630161 2 N s
83 -3.216484 4 H s 132 -3.113178 6 N s
159 3.014886 7 N s 195 2.721642 9 C pz
Vector 179 Occ=0.000000D+00 E= 1.900466D+00
MO Center= -1.4D-01, -7.5D-01, 6.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.806116 13 H s 10 -4.067857 1 O s
246 -3.758630 11 N s 37 3.027684 2 N s
174 -3.030968 8 H s 103 2.515030 5 C py
265 2.371043 12 H s 155 2.303853 7 N s
11 2.158523 1 O px 157 2.061348 7 N py
Vector 180 Occ=0.000000D+00 E= 1.944523D+00
MO Center= -4.9D-01, -6.9D-01, 1.3D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.044495 3 O s 83 -5.376407 4 H s
41 -4.493530 2 N s 39 -4.224589 2 N py
104 4.087303 5 C pz 250 4.003109 11 N s
10 -2.959007 1 O s 12 -2.773978 1 O py
66 -2.775765 3 O py 102 -2.732496 5 C px
Vector 181 Occ=0.000000D+00 E= 2.018897D+00
MO Center= -3.9D-01, -1.0D+00, 1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.285969 1 O s 37 -5.155353 2 N s
39 4.736886 2 N py 132 -4.446896 6 N s
159 4.459731 7 N s 83 -4.099059 4 H s
64 2.766376 3 O s 103 -2.336354 5 C py
38 -2.309717 2 N px 67 2.310705 3 O pz
Vector 182 Occ=0.000000D+00 E= 2.049624D+00
MO Center= -8.0D-01, -5.0D-01, 1.7D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.821014 3 O s 37 -5.420530 2 N s
132 -5.235948 6 N s 159 4.563464 7 N s
41 3.926263 2 N s 40 -3.260487 2 N pz
128 -3.218651 6 N s 103 2.866815 5 C py
246 2.762402 11 N s 38 2.520236 2 N px
Vector 183 Occ=0.000000D+00 E= 2.134509D+00
MO Center= -1.3D-01, -6.4D-01, 5.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.205030 2 N s 64 -4.039615 3 O s
132 -3.438314 6 N s 159 3.325220 7 N s
101 -3.142500 5 C s 41 -2.987221 2 N s
83 2.459387 4 H s 10 -2.192797 1 O s
66 2.004357 3 O py 12 -1.850906 1 O py
Vector 184 Occ=0.000000D+00 E= 2.190036D+00
MO Center= 5.1D-01, 2.0D-01, -8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.236316 2 N s 37 -3.651847 2 N s
64 2.647404 3 O s 159 -2.532349 7 N s
206 -1.940829 9 C d -1 14 -1.647061 1 O s
221 -1.613933 10 O py 66 -1.479635 3 O py
68 -1.432019 3 O s 107 1.389568 5 C py
Vector 185 Occ=0.000000D+00 E= 2.220272D+00
MO Center= -3.9D-01, -3.5D-01, 8.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.564732 2 N s 196 -4.530452 9 C s
37 -3.850470 2 N s 68 -3.515001 3 O s
155 -3.408534 7 N s 219 3.244167 10 O s
105 3.023942 5 C s 108 -2.722942 5 C pz
195 2.637120 9 C pz 64 2.534675 3 O s
Vector 186 Occ=0.000000D+00 E= 2.283502D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.628831 10 O s 192 9.431014 9 C s
195 -4.856836 9 C pz 222 -4.634185 10 O pz
223 -4.557311 10 O s 159 -4.364724 7 N s
132 3.500597 6 N s 104 -3.224386 5 C pz
128 -3.115096 6 N s 193 2.663722 9 C px
Vector 187 Occ=0.000000D+00 E= 2.346737D+00
MO Center= -2.6D-01, -1.0D+00, 7.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -2.330994 2 N s 14 2.189002 1 O s
43 1.990749 2 N py 192 -1.760470 9 C s
101 1.709052 5 C s 37 -1.627696 2 N s
276 1.119976 13 H s 250 1.064771 11 N s
98 1.054640 5 C px 64 1.029892 3 O s
Vector 188 Occ=0.000000D+00 E= 2.403092D+00
MO Center= 4.8D-01, 8.4D-02, -9.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.946879 1 O s 43 1.704519 2 N py
189 -1.379777 9 C px 192 -1.345518 9 C s
41 -1.270549 2 N s 276 1.172986 13 H s
42 -1.021483 2 N px 250 0.998455 11 N s
185 0.932807 9 C px 68 -0.923877 3 O s
Vector 189 Occ=0.000000D+00 E= 2.432698D+00
MO Center= -1.1D+00, -6.6D-01, 2.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.792422 2 N s 68 -5.658309 3 O s
108 -4.284880 5 C pz 44 2.744597 2 N pz
196 -2.629890 9 C s 250 -2.423238 11 N s
104 -2.276910 5 C pz 128 2.248098 6 N s
39 2.003843 2 N py 106 1.998991 5 C px
Vector 190 Occ=0.000000D+00 E= 2.468340D+00
MO Center= 2.0D-02, -5.8D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.419215 1 O s 41 -1.603286 2 N s
43 1.426198 2 N py 159 -1.197616 7 N s
98 -1.156008 5 C px 42 -1.126085 2 N px
275 -1.004441 13 H s 250 0.883025 11 N s
189 0.813868 9 C px 274 0.806038 13 H s
Vector 191 Occ=0.000000D+00 E= 2.601608D+00
MO Center= 4.1D-01, 6.4D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.368766 12 H s 248 4.072825 11 N py
101 -3.877614 5 C s 105 -3.775382 5 C s
174 -3.739705 8 H s 159 -3.605284 7 N s
157 3.550427 7 N py 132 3.485294 6 N s
250 2.614276 11 N s 196 2.171152 9 C s
Vector 192 Occ=0.000000D+00 E= 2.774621D+00
MO Center= 2.6D-01, 9.1D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.181578 7 N s 132 -8.187169 6 N s
250 6.419093 11 N s 192 -5.773072 9 C s
246 4.833842 11 N s 174 4.492019 8 H s
157 -4.298766 7 N py 41 -3.409036 2 N s
248 3.251582 11 N py 101 -3.066100 5 C s
Vector 193 Occ=0.000000D+00 E= 2.837298D+00
MO Center= 4.0D-01, 3.2D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.703391 3 O s 14 0.691261 1 O s
43 0.663772 2 N py 200 0.664540 9 C d -2
128 -0.580075 6 N s 105 0.567954 5 C s
42 -0.552299 2 N px 275 0.524137 13 H s
101 0.519174 5 C s 109 -0.483728 5 C d -2
Vector 194 Occ=0.000000D+00 E= 2.851128D+00
MO Center= 2.3D-01, 1.8D-01, -5.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.526068 7 N s 132 -1.646109 6 N s
246 1.290488 11 N s 101 -1.184245 5 C s
192 -1.048836 9 C s 37 0.948644 2 N s
135 0.769800 6 N pz 155 -0.730797 7 N s
10 -0.698066 1 O s 68 0.673700 3 O s
Vector 195 Occ=0.000000D+00 E= 2.883392D+00
MO Center= 5.3D-01, 4.8D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.722636 11 N s 246 -2.958813 11 N s
192 2.842365 9 C s 155 2.459912 7 N s
128 -2.372989 6 N s 159 -2.353068 7 N s
219 -2.165302 10 O s 105 -1.988180 5 C s
132 1.920569 6 N s 41 -1.853626 2 N s
Vector 196 Occ=0.000000D+00 E= 2.909005D+00
MO Center= 3.3D-01, 1.5D-01, -6.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.581321 9 C s 246 -1.503648 11 N s
159 -1.468319 7 N s 132 1.356329 6 N s
219 -0.858626 10 O s 68 0.764725 3 O s
265 0.739562 12 H s 101 -0.735570 5 C s
43 -0.672401 2 N py 196 0.674115 9 C s
Vector 197 Occ=0.000000D+00 E= 2.941698D+00
MO Center= 2.6D-01, 1.2D-02, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.140782 5 C s 128 -2.742522 6 N s
37 -2.347722 2 N s 155 2.204311 7 N s
246 -2.150936 11 N s 41 2.025955 2 N s
250 1.854435 11 N s 105 -1.826687 5 C s
223 -1.559012 10 O s 190 -1.354681 9 C py
Vector 198 Occ=0.000000D+00 E= 3.011050D+00
MO Center= 5.1D-01, 4.0D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.819250 7 N s 202 -0.707561 9 C d 0
207 0.643638 9 C d 0 128 -0.610281 6 N s
114 -0.521801 5 C d -2 116 0.471649 5 C d 0
40 -0.457181 2 N pz 190 -0.459216 9 C py
111 -0.437488 5 C d 0 203 0.430687 9 C d 1
Vector 199 Occ=0.000000D+00 E= 3.016350D+00
MO Center= 2.9D-01, 6.1D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.803130 7 N s 128 -4.251455 6 N s
103 3.262376 5 C py 37 2.363537 2 N s
132 -2.143845 6 N s 130 2.047536 6 N py
190 -1.913458 9 C py 249 1.919100 11 N pz
99 1.788415 5 C py 40 -1.585249 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.081694D+00
MO Center= 4.9D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.292061 11 N s 159 -1.934103 7 N s
194 1.657176 9 C py 157 1.635551 7 N py
206 1.614960 9 C d -1 161 1.443684 7 N py
41 -1.415493 2 N s 101 -1.314607 5 C s
198 1.250290 9 C py 265 1.108523 12 H s
Vector 201 Occ=0.000000D+00 E= 3.116897D+00
MO Center= 2.1D-01, -2.3D-02, -3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.619925 6 N s 128 2.814700 6 N s
159 -2.812728 7 N s 101 -2.798666 5 C s
37 -2.341549 2 N s 68 -2.231800 3 O s
41 2.162548 2 N s 265 1.928345 12 H s
103 -1.787602 5 C py 135 -1.729816 6 N pz
Vector 202 Occ=0.000000D+00 E= 3.135352D+00
MO Center= 3.6D-01, 1.5D-01, -6.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.878680 5 C s 192 -4.443562 9 C s
159 -3.810881 7 N s 132 3.330313 6 N s
249 -3.133584 11 N pz 41 -2.443594 2 N s
196 2.031185 9 C s 104 -1.840397 5 C pz
246 -1.827674 11 N s 195 -1.741655 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.187045D+00
MO Center= -5.5D-03, 1.7D+00, -7.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.909403 7 N px 14 -0.761844 1 O s
148 -0.741520 7 N px 41 0.643783 2 N s
159 -0.644958 7 N s 154 0.583027 7 N pz
43 -0.536516 2 N py 125 0.516978 6 N px
129 -0.510064 6 N px 177 0.501402 8 H px
Vector 204 Occ=0.000000D+00 E= 3.217413D+00
MO Center= -6.5D-02, 7.1D-02, 1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.279273 7 N s 246 -4.026648 11 N s
132 -3.461241 6 N s 101 3.148527 5 C s
41 -2.829947 2 N s 37 2.693135 2 N s
104 -2.466518 5 C pz 250 -2.385309 11 N s
248 -2.289425 11 N py 105 1.844595 5 C s
Vector 205 Occ=0.000000D+00 E= 3.252391D+00
MO Center= 5.2D-02, 2.9D-02, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.519910 6 N s 248 4.268155 11 N py
250 3.844483 11 N s 101 -3.242026 5 C s
41 -3.150908 2 N s 159 -3.040880 7 N s
195 -2.908371 9 C pz 105 -2.856597 5 C s
155 2.817455 7 N s 37 2.641832 2 N s
Vector 206 Occ=0.000000D+00 E= 3.301161D+00
MO Center= 3.5D-01, -4.8D-02, -6.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.931052 11 N s 37 -3.623603 2 N s
219 -3.096077 10 O s 101 2.207810 5 C s
191 -2.112782 9 C pz 39 -1.956105 2 N py
104 1.777085 5 C pz 195 -1.749090 9 C pz
100 1.625165 5 C pz 105 1.462669 5 C s
Vector 207 Occ=0.000000D+00 E= 3.344129D+00
MO Center= 3.6D-01, -6.3D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.394662 11 N s 37 -1.707473 2 N s
104 1.414627 5 C pz 248 1.211635 11 N py
159 1.119479 7 N s 219 -1.122092 10 O s
250 1.053278 11 N s 41 -0.999586 2 N s
195 -0.914394 9 C pz 192 -0.791985 9 C s
Vector 208 Occ=0.000000D+00 E= 3.357063D+00
MO Center= -8.5D-01, -7.8D-01, 1.9D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.111282 7 N s 132 -2.733567 6 N s
246 -2.345719 11 N s 195 1.360892 9 C pz
135 1.312832 6 N pz 250 -1.310124 11 N s
219 1.254722 10 O s 248 -1.089339 11 N py
105 1.013698 5 C s 223 0.934274 10 O s
Vector 209 Occ=0.000000D+00 E= 3.390555D+00
MO Center= -4.0D-01, -5.0D-01, 7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.840298 7 N s 132 2.806618 6 N s
41 1.669696 2 N s 246 1.455922 11 N s
101 -1.288527 5 C s 135 -1.095809 6 N pz
34 -0.971902 2 N px 105 -0.890423 5 C s
38 0.876203 2 N px 248 0.813591 11 N py
Vector 210 Occ=0.000000D+00 E= 3.428451D+00
MO Center= -6.3D-01, -1.1D+00, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.704811 2 N s 246 2.092816 11 N s
159 -1.564404 7 N s 132 1.535857 6 N s
161 1.357832 7 N py 64 1.276424 3 O s
103 1.266356 5 C py 175 -1.242670 8 H s
14 -1.047445 1 O s 252 1.029589 11 N py
Vector 211 Occ=0.000000D+00 E= 3.437238D+00
MO Center= -2.4D-01, 1.2D+00, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.926036 6 N px 121 -0.700227 6 N px
127 0.578228 6 N pz 177 -0.578758 8 H px
135 0.560970 6 N pz 42 0.503212 2 N px
106 -0.498391 5 C px 34 0.460186 2 N px
160 -0.460145 7 N px 123 -0.444542 6 N pz
Vector 212 Occ=0.000000D+00 E= 3.502431D+00
MO Center= 3.2D-01, 6.0D-01, -8.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.040850 6 N s 192 2.020686 9 C s
175 -1.797176 8 H s 41 -1.746078 2 N s
161 1.677327 7 N py 159 -1.601633 7 N s
219 -1.346872 10 O s 266 1.341172 12 H s
157 1.320855 7 N py 208 1.148607 9 C d 1
Vector 213 Occ=0.000000D+00 E= 3.545566D+00
MO Center= -6.0D-01, -1.8D+00, 1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.184544 2 N py 101 -1.019091 5 C s
278 0.908369 13 H px 250 0.819416 11 N s
134 0.761581 6 N py 14 0.750308 1 O s
192 -0.615779 9 C s 106 -0.576288 5 C px
281 -0.573278 13 H px 135 -0.564360 6 N pz
Vector 214 Occ=0.000000D+00 E= 3.571138D+00
MO Center= 3.5D-02, -2.7D-01, -2.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.091333 7 N s 132 -2.540474 6 N s
249 1.873869 11 N pz 104 1.805769 5 C pz
115 -1.471769 5 C d -1 219 1.443658 10 O s
37 -1.407554 2 N s 192 -1.306889 9 C s
266 1.303519 12 H s 247 -1.284343 11 N px
Vector 215 Occ=0.000000D+00 E= 3.574060D+00
MO Center= -5.9D-02, 1.0D+00, -4.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.043560 11 N s 152 0.856079 7 N px
156 -0.766234 7 N px 41 -0.719637 2 N s
125 -0.702350 6 N px 148 -0.631174 7 N px
154 0.543159 7 N pz 248 0.541414 11 N py
14 0.534803 1 O s 129 0.522915 6 N px
Vector 216 Occ=0.000000D+00 E= 3.631698D+00
MO Center= 5.7D-01, -4.2D-01, -7.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.603319 11 N s 248 1.130734 11 N py
37 -0.978417 2 N s 192 -0.908497 9 C s
246 0.909508 11 N s 247 0.827280 11 N px
243 -0.813492 11 N px 249 0.812492 11 N pz
41 -0.732087 2 N s 102 -0.727383 5 C px
Vector 217 Occ=0.000000D+00 E= 3.643400D+00
MO Center= -3.9D-01, -7.0D-02, 7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.152869 6 N s 37 3.653390 2 N s
159 -3.264146 7 N s 105 -2.745141 5 C s
246 -2.473576 11 N s 101 -2.428217 5 C s
196 2.148621 9 C s 41 2.051793 2 N s
104 -2.008480 5 C pz 192 2.001436 9 C s
Vector 218 Occ=0.000000D+00 E= 3.686874D+00
MO Center= 6.0D-02, -4.4D-01, 8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.143838 5 C s 155 -2.476772 7 N s
192 2.441195 9 C s 266 -2.141923 12 H s
246 -1.640148 11 N s 128 1.481334 6 N s
252 -1.260023 11 N py 37 -1.186064 2 N s
250 1.159474 11 N s 158 -1.133050 7 N pz
Vector 219 Occ=0.000000D+00 E= 3.731028D+00
MO Center= -4.4D-01, -1.4D+00, 9.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.629837 7 N s 132 -2.193788 6 N s
246 2.116447 11 N s 276 -1.987165 13 H s
192 -1.649416 9 C s 39 -1.639201 2 N py
155 1.604028 7 N s 196 -1.483714 9 C s
105 1.332574 5 C s 37 -1.291632 2 N s
Vector 220 Occ=0.000000D+00 E= 3.743089D+00
MO Center= -2.8D-01, -5.0D-02, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.528014 2 N s 159 -4.264677 7 N s
101 -4.042143 5 C s 105 -3.302415 5 C s
196 3.095587 9 C s 104 -2.988620 5 C pz
132 2.714244 6 N s 41 2.371112 2 N s
246 -2.216327 11 N s 102 1.675306 5 C px
Vector 221 Occ=0.000000D+00 E= 3.763815D+00
MO Center= -9.0D-01, -3.3D-01, 1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.017378 5 C s 159 3.479745 7 N s
84 -2.934942 4 H s 246 -2.880715 11 N s
192 2.593815 9 C s 68 2.547034 3 O s
155 -2.409806 7 N s 132 -2.274834 6 N s
41 -1.886831 2 N s 105 1.849156 5 C s
Vector 222 Occ=0.000000D+00 E= 3.831694D+00
MO Center= 7.7D-01, -5.7D-01, -9.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.863301 9 C s 159 -5.146342 7 N s
132 4.564017 6 N s 196 2.514312 9 C s
105 -2.176303 5 C s 248 -1.971452 11 N py
249 1.933102 11 N pz 128 -1.812624 6 N s
161 1.609787 7 N py 103 1.579418 5 C py
Vector 223 Occ=0.000000D+00 E= 3.849243D+00
MO Center= 1.6D-01, 1.0D+00, -7.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.772895 5 C s 192 4.641967 9 C s
159 3.708710 7 N s 132 -3.219447 6 N s
246 -3.079548 11 N s 250 -2.554656 11 N s
105 2.386491 5 C s 158 2.137522 7 N pz
249 -1.977531 11 N pz 248 -1.890968 11 N py
Vector 224 Occ=0.000000D+00 E= 3.918028D+00
MO Center= -4.4D-01, -3.6D-01, 9.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.389602 6 N s 159 -4.511997 7 N s
128 2.117524 6 N s 246 -2.095999 11 N s
155 -2.019395 7 N s 250 -1.807309 11 N s
192 1.787021 9 C s 10 -1.597403 1 O s
135 -1.598006 6 N pz 158 -1.600221 7 N pz
Vector 225 Occ=0.000000D+00 E= 4.096189D+00
MO Center= -2.7D-01, 1.5D-01, 4.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.357033 6 N s 155 -2.323257 7 N s
101 -1.526748 5 C s 158 -1.450902 7 N pz
246 -1.395151 11 N s 159 1.374900 7 N s
103 -1.323184 5 C py 131 -1.182188 6 N pz
36 -1.096842 2 N pz 126 -1.093861 6 N py
Vector 226 Occ=0.000000D+00 E= 4.285251D+00
MO Center= -3.5D-01, 1.6D-01, 5.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.555197 6 N s 159 4.830010 7 N s
155 -3.853976 7 N s 132 -3.776755 6 N s
41 2.193788 2 N s 68 -1.968079 3 O s
158 -1.924646 7 N pz 37 -1.732511 2 N s
192 1.623661 9 C s 131 -1.534481 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.319607D+00
MO Center= -1.3D-01, 1.4D+00, -4.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.077805 7 N s 132 1.028306 6 N s
165 -0.666333 7 N d 0 192 -0.647869 9 C s
128 -0.640399 6 N s 155 0.622662 7 N s
138 0.497657 6 N d 0 170 0.451938 7 N d 0
139 -0.399782 6 N d 1 167 0.392447 7 N d 2
Vector 228 Occ=0.000000D+00 E= 4.334822D+00
MO Center= 3.3D-01, 1.0D+00, -1.0D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.911162 6 N s 159 -3.591014 7 N s
192 -2.532669 9 C s 155 2.323487 7 N s
196 2.097667 9 C s 105 -2.076457 5 C s
219 2.017003 10 O s 174 -1.550371 8 H s
128 -1.462144 6 N s 246 1.225754 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362630D+00
MO Center= -1.5D-01, 4.7D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.475916 5 C s 37 -3.989461 2 N s
155 2.215904 7 N s 128 -1.908934 6 N s
159 -1.665654 7 N s 103 -1.507715 5 C py
158 1.420386 7 N pz 246 -1.405086 11 N s
40 1.369538 2 N pz 131 1.159194 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414486D+00
MO Center= -2.7D-01, 8.2D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.518469 6 N d -2 163 0.445849 7 N d -2
41 0.441036 2 N s 275 -0.401023 13 H s
47 0.396808 2 N d 0 137 0.392084 6 N d -1
140 -0.389100 6 N d 2 102 -0.380075 5 C px
159 -0.376459 7 N s 247 0.371661 11 N px
Vector 231 Occ=0.000000D+00 E= 4.448676D+00
MO Center= 9.0D-02, -1.4D-01, -8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.633372 7 N s 256 -0.592918 11 N d 0
192 0.505467 9 C s 14 -0.441350 1 O s
261 0.418015 11 N d 0 249 0.397277 11 N pz
257 0.389616 11 N d 1 49 0.381313 2 N d 2
64 -0.361847 3 O s 132 -0.356479 6 N s
Vector 232 Occ=0.000000D+00 E= 4.479168D+00
MO Center= -3.1D-01, -1.4D-01, 6.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.714998 1 O s 50 0.716904 2 N d -2
45 -0.712020 2 N d -2 39 0.566243 2 N py
192 -0.526151 9 C s 12 0.463060 1 O py
41 0.406991 2 N s 276 -0.407709 13 H s
128 -0.390905 6 N s 53 0.370011 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.521044D+00
MO Center= -3.7D-01, 2.5D-01, 5.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.151490 6 N s 103 -0.820092 5 C py
65 -0.576508 3 O px 155 -0.524019 7 N s
61 0.514595 3 O px 129 0.468171 6 N px
57 -0.446276 3 O px 138 0.436079 6 N d 0
170 -0.419309 7 N d 0 47 -0.401879 2 N d 0
Vector 234 Occ=0.000000D+00 E= 4.544630D+00
MO Center= 1.1D-02, 5.1D-01, -1.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.057271 5 C s 128 -5.260043 6 N s
155 2.092278 7 N s 37 -1.716558 2 N s
103 1.698300 5 C py 105 1.526474 5 C s
246 -1.528327 11 N s 252 -1.282237 11 N py
130 1.172486 6 N py 131 1.139200 6 N pz
Vector 235 Occ=0.000000D+00 E= 4.561836D+00
MO Center= -5.8D-01, 3.5D-01, 8.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.675661 5 C s 128 -2.230351 6 N s
155 1.085760 7 N s 61 1.001757 3 O px
37 -0.885717 2 N s 57 -0.802873 3 O px
246 -0.766203 11 N s 158 0.689364 7 N pz
105 0.671288 5 C s 129 -0.646614 6 N px
Vector 236 Occ=0.000000D+00 E= 4.580337D+00
MO Center= -7.6D-02, 8.0D-01, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.159048 2 N s 101 1.104545 5 C s
14 -0.804772 1 O s 163 -0.633013 7 N d -2
168 0.599897 7 N d -2 246 -0.597366 11 N s
128 -0.570221 6 N s 107 0.530086 5 C py
43 -0.514248 2 N py 108 -0.494420 5 C pz
Vector 237 Occ=0.000000D+00 E= 4.588269D+00
MO Center= -2.0D-01, -1.2D+00, 1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.519441 5 C s 37 -2.567853 2 N s
246 -2.257018 11 N s 105 2.052458 5 C s
159 -1.787822 7 N s 14 -1.408686 1 O s
44 1.238449 2 N pz 43 -1.180526 2 N py
9 -1.147111 1 O pz 128 -1.148633 6 N s
Vector 238 Occ=0.000000D+00 E= 4.630785D+00
MO Center= 4.9D-01, 5.9D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.585375 6 N s 159 -3.261728 7 N s
155 3.092834 7 N s 246 -2.532284 11 N s
128 -1.770869 6 N s 131 1.714576 6 N pz
134 1.672887 6 N py 135 -1.645880 6 N pz
130 -1.599276 6 N py 158 1.556781 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.649118D+00
MO Center= 7.1D-01, 2.7D-01, -1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.612914 6 N s 159 -1.365144 7 N s
41 -1.005372 2 N s 216 0.875032 10 O px
212 -0.700844 10 O px 135 -0.661692 6 N pz
220 -0.656523 10 O px 108 0.537627 5 C pz
218 0.529013 10 O pz 259 0.481329 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.678023D+00
MO Center= 1.2D-01, 2.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.081382 6 N s 103 -0.688729 5 C py
41 -0.569214 2 N s 155 -0.571786 7 N s
141 -0.552324 6 N d -2 37 -0.549476 2 N s
101 0.522482 5 C s 114 -0.523302 5 C d -2
38 -0.502015 2 N px 107 -0.474624 5 C py
Vector 241 Occ=0.000000D+00 E= 4.697543D+00
MO Center= -2.6D-01, 9.7D-01, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.886299 6 N s 159 -4.990945 7 N s
37 -2.240985 2 N s 192 2.047865 9 C s
155 -2.017848 7 N s 130 -1.491408 6 N py
104 1.407270 5 C pz 195 1.376745 9 C pz
103 -1.365550 5 C py 162 -1.340311 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.729410D+00
MO Center= 6.2D-01, 2.1D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.798947 10 O px 155 -0.649374 7 N s
212 -0.632973 10 O px 101 -0.627716 5 C s
68 0.569258 3 O s 116 -0.528916 5 C d 0
159 0.515933 7 N s 134 -0.511742 6 N py
263 0.494274 11 N d 2 218 0.487378 10 O pz
Vector 243 Occ=0.000000D+00 E= 4.785640D+00
MO Center= -2.2D-01, -9.4D-02, 4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.029724 7 N s 132 -1.555355 6 N s
101 -1.347066 5 C s 104 1.322449 5 C pz
155 -1.261560 7 N s 135 1.164199 6 N pz
68 1.120864 3 O s 192 0.984332 9 C s
128 0.924057 6 N s 14 -0.866905 1 O s
Vector 244 Occ=0.000000D+00 E= 4.810749D+00
MO Center= 9.6D-02, 7.7D-01, -4.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.110412 7 N s 105 -2.447094 5 C s
192 -1.685878 9 C s 128 -1.589921 6 N s
196 1.326707 9 C s 104 -1.237817 5 C pz
250 1.195537 11 N s 37 1.162702 2 N s
101 -1.139042 5 C s 195 -1.092176 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.831904D+00
MO Center= 4.4D-01, -2.2D-01, -6.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.483433 5 C s 41 2.261772 2 N s
37 1.998583 2 N s 128 1.822813 6 N s
132 -1.654431 6 N s 104 -1.590970 5 C pz
40 -1.281879 2 N pz 155 -1.252153 7 N s
260 -1.103402 11 N d -1 103 1.002199 5 C py
Vector 246 Occ=0.000000D+00 E= 4.883020D+00
MO Center= 3.3D-01, -4.3D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.229254 7 N s 101 2.161526 5 C s
132 -1.894748 6 N s 246 -1.660014 11 N s
135 1.288374 6 N pz 64 1.156969 3 O s
155 -1.009517 7 N s 134 -0.974951 6 N py
41 -0.964323 2 N s 196 0.962646 9 C s
Vector 247 Occ=0.000000D+00 E= 4.912311D+00
MO Center= -1.6D-01, -2.4D-02, 3.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.437377 2 N s 103 1.154073 5 C py
132 -1.074936 6 N s 101 -1.063040 5 C s
64 1.000970 3 O s 104 -0.942980 5 C pz
68 -0.927101 3 O s 266 -0.924387 12 H s
99 0.907945 5 C py 40 -0.884192 2 N pz
Vector 248 Occ=0.000000D+00 E= 4.992529D+00
MO Center= -1.3D-01, 6.7D-01, -6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.599030 7 N s 132 6.208668 6 N s
135 -2.568439 6 N pz 131 2.179725 6 N pz
158 2.108777 7 N pz 128 -2.028536 6 N s
246 1.939345 11 N s 155 1.711036 7 N s
162 -1.707799 7 N pz 194 1.634251 9 C py
Vector 249 Occ=0.000000D+00 E= 5.033296D+00
MO Center= -1.6D-01, -8.7D-01, 7.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.799028 6 N s 10 -1.623067 1 O s
130 -1.313925 6 N py 14 1.288749 1 O s
101 -1.278552 5 C s 118 1.214863 5 C d 2
246 1.147083 11 N s 103 -1.135846 5 C py
51 1.091743 2 N d -1 265 -1.067620 12 H s
Vector 250 Occ=0.000000D+00 E= 5.067785D+00
MO Center= 6.7D-02, 2.2D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.958702 7 N s 104 -2.226930 5 C pz
265 -1.973540 12 H s 128 -1.961661 6 N s
37 1.870669 2 N s 41 1.756742 2 N s
105 1.620045 5 C s 250 -1.617648 11 N s
175 -1.388696 8 H s 196 -1.384300 9 C s
Vector 251 Occ=0.000000D+00 E= 5.144935D+00
MO Center= 5.4D-01, 5.9D-01, -1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.174344 7 N s 194 -1.887788 9 C py
157 -1.640315 7 N py 250 -1.640632 11 N s
132 -1.625078 6 N s 174 1.549655 8 H s
206 -1.443340 9 C d -1 244 -1.219557 11 N py
248 -1.186868 11 N py 265 -1.174787 12 H s
Vector 252 Occ=0.000000D+00 E= 5.220089D+00
MO Center= -5.3D-01, -7.8D-01, 1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.601828 7 N s 132 -4.561069 6 N s
135 2.243870 6 N pz 64 1.437013 3 O s
10 1.377474 1 O s 134 -1.366382 6 N py
162 1.311357 7 N pz 36 -1.096005 2 N pz
62 -1.016109 3 O py 133 -0.990095 6 N px
Vector 253 Occ=0.000000D+00 E= 5.338833D+00
MO Center= -3.9D-02, -1.3D-01, 1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.273247 2 N s 155 1.962557 7 N s
101 -1.798382 5 C s 192 -1.748663 9 C s
10 1.661020 1 O s 14 -1.630308 1 O s
104 -1.607493 5 C pz 41 1.534638 2 N s
64 -1.442303 3 O s 68 1.375229 3 O s
Vector 254 Occ=0.000000D+00 E= 5.420928D+00
MO Center= 7.4D-02, 5.2D-01, -3.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.787517 7 N s 265 2.695558 12 H s
174 -2.543802 8 H s 250 2.279718 11 N s
128 -2.251769 6 N s 248 1.507034 11 N py
249 1.466169 11 N pz 172 -1.457828 7 N d 2
132 -1.398022 6 N s 247 -1.388816 11 N px
Vector 255 Occ=0.000000D+00 E= 5.565854D+00
MO Center= 2.4D-01, -4.4D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.611024 7 N s 132 -4.907180 6 N s
246 4.922305 11 N s 68 -2.411397 3 O s
196 -1.864934 9 C s 192 -1.750714 9 C s
161 -1.655602 7 N py 14 1.537019 1 O s
116 -1.374702 5 C d 0 155 -1.365589 7 N s
Vector 256 Occ=0.000000D+00 E= 5.599954D+00
MO Center= -1.9D-01, 6.9D-01, 3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.260370 6 N s 246 -1.860583 11 N s
103 -1.404558 5 C py 14 -1.180331 1 O s
64 -1.174054 3 O s 154 -1.091033 7 N pz
159 -1.006852 7 N s 127 -0.990819 6 N pz
10 0.980447 1 O s 250 -0.981777 11 N s
Vector 257 Occ=0.000000D+00 E= 5.748555D+00
MO Center= 4.3D-01, -4.0D-01, -4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.837285 7 N s 219 -3.854562 10 O s
132 3.815378 6 N s 192 2.925303 9 C s
41 -2.106550 2 N s 196 2.055570 9 C s
191 -1.731515 9 C pz 195 -1.482081 9 C pz
105 -1.453674 5 C s 218 -1.357279 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.826716D+00
MO Center= 5.3D-01, -1.8D-01, -7.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.606153 10 O s 192 -3.205540 9 C s
159 3.016940 7 N s 132 -2.830461 6 N s
196 -2.577466 9 C s 105 2.483612 5 C s
191 2.239278 9 C pz 195 1.703321 9 C pz
104 1.630462 5 C pz 14 1.604287 1 O s
Vector 259 Occ=0.000000D+00 E= 5.922697D+00
MO Center= -8.0D-01, -3.0D-01, 1.6D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.199448 2 N s 128 -2.140709 6 N s
104 -1.981517 5 C pz 63 -1.685462 3 O pz
37 1.675279 2 N s 40 -1.643175 2 N pz
36 -1.532391 2 N pz 219 -1.487056 10 O s
115 1.280889 5 C d -1 100 -1.249053 5 C pz
Vector 260 Occ=0.000000D+00 E= 6.398745D+00
MO Center= -7.6D-01, -5.6D-01, 1.7D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.715277 3 O d -2 196 -0.613983 9 C s
105 0.563565 5 C s 37 -0.524925 2 N s
76 -0.516764 3 O d 2 101 0.481481 5 C s
77 -0.412001 3 O d -2 108 -0.351899 5 C pz
73 0.342047 3 O d -1 14 0.338722 1 O s
Vector 261 Occ=0.000000D+00 E= 6.416215D+00
MO Center= 1.2D+00, 7.1D-01, -2.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.828225 10 O d -2 228 0.539073 10 O d -1
232 -0.442647 10 O d -2 231 -0.433723 10 O d 2
233 -0.289522 10 O d -1 72 -0.234002 3 O d -2
236 0.232818 10 O d 2 205 0.224422 9 C d -2
101 -0.196366 5 C s 37 0.159237 2 N s
Vector 262 Occ=0.000000D+00 E= 6.433420D+00
MO Center= -5.6D-01, -1.1D+00, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.013741 5 C s 21 0.787479 1 O d 1
41 -0.661758 2 N s 132 0.558064 6 N s
246 -0.533821 11 N s 103 -0.524320 5 C py
40 0.515347 2 N pz 74 -0.488353 3 O d 0
26 -0.474506 1 O d 1 39 0.470010 2 N py
Vector 263 Occ=0.000000D+00 E= 6.473902D+00
MO Center= 1.3D+00, 7.5D-01, -2.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.613206 9 C s 195 -1.479590 9 C pz
105 -1.430996 5 C s 219 -1.360937 10 O s
155 1.217857 7 N s 246 1.008106 11 N s
231 0.876487 10 O d 2 108 0.827659 5 C pz
193 0.803940 9 C px 223 -0.789269 10 O s
Vector 264 Occ=0.000000D+00 E= 6.488344D+00
MO Center= -6.0D-01, -9.5D-01, 1.7D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.162420 2 N s 101 -1.049865 5 C s
105 -0.742014 5 C s 21 -0.720768 1 O d 1
37 0.708638 2 N s 38 0.614793 2 N px
40 -0.585936 2 N pz 74 -0.583352 3 O d 0
159 -0.584850 7 N s 103 0.567170 5 C py
Vector 265 Occ=0.000000D+00 E= 6.526866D+00
MO Center= -3.3D-01, -1.6D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.085049 11 N s 19 0.928224 1 O d -1
250 0.852535 11 N s 192 -0.770770 9 C s
37 -0.718375 2 N s 24 -0.624541 1 O d -1
132 -0.593055 6 N s 104 0.562612 5 C pz
196 -0.552538 9 C s 76 0.535356 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.596306D+00
MO Center= -1.9D-01, -1.8D+00, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.385178 1 O s 14 1.149005 1 O s
159 1.151882 7 N s 101 1.104346 5 C s
105 1.058932 5 C s 11 -0.954175 1 O px
132 -0.943838 6 N s 196 -0.937775 9 C s
37 -0.874567 2 N s 250 -0.872724 11 N s
Vector 267 Occ=0.000000D+00 E= 6.680583D+00
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.896443 10 O d 0 234 -0.691725 10 O d 0
230 -0.537038 10 O d 1 220 -0.491482 10 O px
207 -0.463647 9 C d 0 231 -0.444047 10 O d 2
235 0.411036 10 O d 1 236 0.340111 10 O d 2
222 -0.333894 10 O pz 208 0.313725 9 C d 1
Vector 268 Occ=0.000000D+00 E= 6.739416D+00
MO Center= -6.3D-01, -1.1D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.857805 3 O s 68 1.591940 3 O s
159 -1.588812 7 N s 40 -1.328875 2 N pz
66 -1.264907 3 O py 83 -1.163291 4 H s
132 1.035592 6 N s 103 0.915794 5 C py
43 -0.830229 2 N py 14 -0.780616 1 O s
Vector 269 Occ=0.000000D+00 E= 6.762386D+00
MO Center= -2.6D-01, -1.7D+00, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.608102 2 N s 10 -2.638972 1 O s
14 -1.351738 1 O s 64 -1.318576 3 O s
196 1.200890 9 C s 275 1.119775 13 H s
11 0.997027 1 O px 39 -0.906509 2 N py
105 -0.892370 5 C s 192 0.831650 9 C s
Vector 270 Occ=0.000000D+00 E= 6.811908D+00
MO Center= -1.1D+00, -4.3D-01, 2.1D+00, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.489242 3 O s 64 2.332984 3 O s
14 -2.173722 1 O s 37 -1.850439 2 N s
39 -1.829545 2 N py 43 -1.487905 2 N py
104 1.076593 5 C pz 38 1.028758 2 N px
10 -0.966003 1 O s 42 0.936404 2 N px
Vector 271 Occ=0.000000D+00 E= 6.855244D+00
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.550504 9 C s 219 -2.585883 10 O s
132 2.269985 6 N s 159 -2.101719 7 N s
223 -1.709943 10 O s 222 -1.515565 10 O pz
196 1.212912 9 C s 246 -1.041073 11 N s
250 -1.029405 11 N s 230 0.906795 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.901631D+00
MO Center= 1.4D+00, 8.1D-01, -2.7D+00, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.309199 9 C d -1 221 1.068348 10 O py
228 -0.975131 10 O d -1 233 0.950718 10 O d -1
248 0.791336 11 N py 246 0.775274 11 N s
205 -0.665180 9 C d -2 192 -0.570530 9 C s
157 0.536246 7 N py 155 -0.530067 7 N s
Vector 273 Occ=0.000000D+00 E= 6.999212D+00
MO Center= -8.7D-01, -7.3D-01, 2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.402849 3 O s 83 2.049387 4 H s
14 -1.921535 1 O s 67 -1.810876 3 O pz
39 -1.634940 2 N py 12 -1.350766 1 O py
43 -1.265656 2 N py 64 -1.132926 3 O s
38 1.016382 2 N px 78 0.985289 3 O d -1
Vector 274 Occ=0.000000D+00 E= 7.030003D+00
MO Center= -3.8D-01, -1.5D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.055075 2 N s 275 -1.657843 13 H s
12 -1.409176 1 O py 159 1.350994 7 N s
14 -1.199987 1 O s 10 1.084222 1 O s
23 0.923162 1 O d -2 18 -0.903268 1 O d -2
67 0.895419 3 O pz 83 -0.742939 4 H s
Vector 275 Occ=0.000000D+00 E= 2.353036D+01
MO Center= 6.0D-02, 3.3D-02, -1.5D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037446 5 C s 92 -1.841250 5 C s
101 -1.680446 5 C s 246 1.261043 11 N s
192 -1.188394 9 C s 37 1.075841 2 N s
184 0.974932 9 C s 183 -0.881217 9 C s
97 -0.875291 5 C s 219 0.841145 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372917D+01
MO Center= 6.6D-01, 5.0D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.057951 9 C s 183 -1.845230 9 C s
219 1.724366 10 O s 192 -1.248735 9 C s
196 1.107672 9 C s 188 -1.064801 9 C s
105 -1.037804 5 C s 93 -0.985808 5 C s
195 0.918096 9 C pz 92 0.883480 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498990D+01
MO Center= -2.0D-01, 6.4D-01, 7.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.500968 5 C s 147 -1.381631 7 N s
29 -1.308276 2 N s 146 1.299949 7 N s
28 1.228036 2 N s 120 -1.137040 6 N s
119 1.070373 6 N s 128 -0.843285 6 N s
250 -0.842356 11 N s 192 0.784116 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517068D+01
MO Center= -2.7D-01, 1.8D-01, 4.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.751222 2 N s 28 1.634802 2 N s
147 1.362017 7 N s 146 -1.274551 7 N s
192 -0.644674 9 C s 104 0.610797 5 C pz
41 -0.603660 2 N s 250 0.603546 11 N s
37 -0.518428 2 N s 33 0.514775 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520572D+01
MO Center= 2.9D-02, 5.8D-01, -3.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.378262 6 N s 238 -1.353242 11 N s
119 1.289342 6 N s 237 1.267878 11 N s
147 1.047075 7 N s 146 -0.978994 7 N s
128 -0.883537 6 N s 159 -0.875957 7 N s
103 0.734867 5 C py 29 0.673875 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529116D+01
MO Center= 2.0D-01, 2.9D-01, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.740247 11 N s 237 1.626220 11 N s
120 1.349052 6 N s 119 -1.258743 6 N s
246 -1.051952 11 N s 128 0.921153 6 N s
147 -0.633515 7 N s 195 0.630440 9 C pz
103 -0.600748 5 C py 146 0.590843 7 N s
Vector 281 Occ=0.000000D+00 E= 4.952869D+01
MO Center= -1.9D-01, -1.8D+00, 1.5D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.161772 1 O s 1 2.067847 1 O s
41 -2.008878 2 N s 14 1.112830 1 O s
56 -0.921232 3 O s 55 0.881310 3 O s
10 -0.793889 1 O s 68 0.668549 3 O s
108 0.446930 5 C pz 37 0.421796 2 N s
Vector 282 Occ=0.000000D+00 E= 4.956399D+01
MO Center= -9.7D-01, -5.2D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.146420 3 O s 55 2.051600 3 O s
68 1.353342 3 O s 64 -0.998515 3 O s
2 0.915476 1 O s 1 -0.874931 1 O s
41 -0.876365 2 N s 14 -0.618897 1 O s
132 0.574036 6 N s 43 -0.562770 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967391D+01
MO Center= 1.4D+00, 7.9D-01, -2.6D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.334945 10 O s 210 2.230572 10 O s
195 -0.755982 9 C pz 219 -0.708690 10 O s
128 -0.527619 6 N s 223 -0.458106 10 O s
105 -0.432063 5 C s 215 0.423494 10 O s
193 0.418490 9 C px 155 0.411408 7 N s
center of mass
--------------
x = 0.10640426 y = 0.05079325 z = -0.08441341
moments of inertia (a.u.)
------------------
1756.479147537691 -98.011064596504 512.273136170722
-98.011064596504 1394.098764766933 486.137866961593
512.273136170722 486.137866961593 911.746849702124
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.757893 -3.410819 -3.410819 6.063745
1 0 1 0 -0.772450 -0.980981 -0.980981 1.189511
1 0 0 1 1.008853 2.268130 2.268130 -3.527407
2 2 0 0 -29.695362 -86.881229 -86.881229 144.067097
2 1 1 0 4.194679 -24.174815 -24.174815 52.544309
2 1 0 1 -7.976054 129.729922 129.729922 -267.435898
2 0 2 0 -9.654598 -179.535763 -179.535763 349.416927
2 0 1 1 -12.866789 122.447260 122.447260 -257.761310
2 0 0 2 -16.056317 -299.783915 -299.783915 583.511514
Line search:
step= 1.00 grad=-3.0D-04 hess= 4.3D-05 energy= -522.554696 mode=downhill
new step= 3.48 predicted energy= -522.554960
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 11
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 0.00319244 -2.07300721 1.33032289
2 N 7.0000 -0.50069583 -0.83033657 1.23348506
3 O 8.0000 -1.23766780 -0.29159256 2.19896812
4 H 1.0000 -1.30824768 -0.89426844 2.96907839
5 C 6.0000 -0.11486809 -0.10239494 0.20821909
6 N 7.0000 -0.42803371 1.28305453 0.16380791
7 N 7.0000 0.09314922 1.71071972 -0.87724070
8 H 1.0000 0.02079236 2.70472767 -1.14289145
9 C 6.0000 0.84016554 0.64185504 -1.68413002
10 O 8.0000 1.40046389 0.82956656 -2.68523649
11 N 7.0000 0.60119064 -0.47031639 -0.86859875
12 H 1.0000 1.01548755 -1.38151014 -1.06112508
13 H 1.0000 -0.73377089 -2.71148035 1.47692295
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 468.8307786924
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
5.7319670008 0.9936418425 -4.3480138616
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 18.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2529.2
Time prior to 1st pass: 2529.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5514442789 -9.91D+02 1.97D-03 2.21D-02 2543.2
d= 0,ls=0.0,diis 2 -522.5549096490 -3.47D-03 1.22D-04 4.32D-04 2556.2
d= 0,ls=0.0,diis 3 -522.5548317253 7.79D-05 8.36D-05 1.12D-03 2569.8
d= 0,ls=0.0,diis 4 -522.5549476537 -1.16D-04 3.13D-05 1.56D-04 2583.2
d= 0,ls=0.0,diis 5 -522.5549644326 -1.68D-05 1.03D-05 2.20D-05 2596.2
d= 0,ls=0.0,diis 6 -522.5549666064 -2.17D-06 2.95D-06 1.52D-06 2609.3
d= 0,ls=0.0,diis 7 -522.5549667208 -1.14D-07 1.08D-06 2.40D-07 2622.4
Total DFT energy = -522.554966720807
One electron energy = -1614.930172802833
Coulomb energy = 688.640901836411
Exchange-Corr. energy = -65.096474446794
Nuclear repulsion energy = 468.830778692409
Numeric. integr. density = 65.999996872933
Total iterative time = 93.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962844D+01
MO Center= 3.0D-03, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551334 1 O s 2 0.469659 1 O s
41 -0.027998 2 N s 14 0.027841 1 O s
Vector 2 Occ=2.000000D+00 E=-1.962374D+01
MO Center= -1.2D+00, -2.9D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551330 3 O s 56 0.469637 3 O s
68 0.031913 3 O s 41 -0.030498 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953484D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469645 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495661D+01
MO Center= -5.0D-01, -8.3D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557515 2 N s 29 0.465559 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487349D+01
MO Center= 9.3D-02, 1.7D+00, -8.8D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485315D+01
MO Center= -4.3D-01, 1.3D+00, 1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557327 6 N s 120 0.465694 6 N s
128 -0.031549 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479861D+01
MO Center= 6.0D-01, -4.7D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075038D+01
MO Center= -1.1D-01, -1.0D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563019 5 C s 93 0.462930 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073146D+01
MO Center= 8.4D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563067 9 C s 184 0.462861 9 C s
Vector 10 Occ=2.000000D+00 E=-1.635324D+00
MO Center= -5.6D-01, -9.8D-01, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362853 2 N s 60 0.277419 3 O s
6 0.272690 1 O s 41 0.251979 2 N s
64 0.215862 3 O s 10 0.208506 1 O s
68 -0.179907 3 O s 37 0.170632 2 N s
29 -0.129897 2 N s 14 -0.125896 1 O s
Vector 11 Occ=2.000000D+00 E=-1.564600D+00
MO Center= 1.6D-02, 1.1D+00, -4.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330426 7 N s 124 0.309369 6 N s
128 0.177058 6 N s 155 0.175632 7 N s
188 0.138799 9 C s 97 0.132046 5 C s
242 0.129331 11 N s 246 0.126543 11 N s
147 -0.119662 7 N s 120 -0.112358 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499494D+00
MO Center= -6.2D-01, -1.2D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.379087 1 O s 60 -0.379012 3 O s
10 0.321841 1 O s 64 -0.318649 3 O s
68 0.198118 3 O s 14 -0.168956 1 O s
2 -0.130772 1 O s 56 0.130635 3 O s
43 -0.115873 2 N py 35 -0.112505 2 N py
Vector 13 Occ=2.000000D+00 E=-1.483277D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461635 10 O s 219 0.319795 10 O s
188 0.264574 9 C s 211 -0.160505 10 O s
124 -0.124560 6 N s 218 0.104459 10 O pz
184 -0.100469 9 C s 210 -0.100426 10 O s
191 -0.091962 9 C pz 187 -0.087159 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400144D+00
MO Center= 2.8D-01, -4.6D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376864 11 N s 246 0.249228 11 N s
97 0.240503 5 C s 151 -0.200461 7 N s
238 -0.138044 11 N s 6 -0.118967 1 O s
124 -0.108951 6 N s 10 -0.101536 1 O s
215 -0.095787 10 O s 93 -0.089885 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321247D+00
MO Center= -2.2D-01, -4.5D-01, 5.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.258659 2 N s 37 0.217067 2 N s
242 -0.216898 11 N s 97 0.205232 5 C s
60 -0.195977 3 O s 246 -0.182763 11 N s
64 -0.170024 3 O s 6 -0.168697 1 O s
10 -0.142014 1 O s 41 -0.142545 2 N s
Vector 16 Occ=2.000000D+00 E=-1.212577D+00
MO Center= -6.6D-02, 8.8D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309712 7 N s 124 -0.269685 6 N s
155 0.268091 7 N s 128 -0.261171 6 N s
33 0.183272 2 N s 37 0.132313 2 N s
196 0.129017 9 C s 41 -0.126887 2 N s
99 -0.126555 5 C py 132 0.118386 6 N s
Vector 17 Occ=2.000000D+00 E=-1.107545D+00
MO Center= 2.1D-01, 3.9D-01, -5.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.358089 7 N s 132 -0.285664 6 N s
188 -0.219934 9 C s 196 -0.190202 9 C s
244 -0.150403 11 N py 242 0.140569 11 N s
105 0.132297 5 C s 154 0.132460 7 N pz
192 -0.128971 9 C s 126 0.128227 6 N py
Vector 18 Occ=2.000000D+00 E=-1.087098D+00
MO Center= -2.2D-01, -1.8D-01, 4.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.242835 5 C s 33 -0.166191 2 N s
63 0.159470 3 O pz 36 -0.144245 2 N pz
60 0.137004 3 O s 245 0.134757 11 N pz
37 -0.128238 2 N s 64 0.128173 3 O s
155 0.118200 7 N s 101 0.117056 5 C s
Vector 19 Occ=2.000000D+00 E=-1.066469D+00
MO Center= -2.7D-01, -1.1D+00, 9.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245516 1 O py 35 -0.188820 2 N py
4 0.164238 1 O py 159 -0.149771 7 N s
12 0.143857 1 O py 63 0.130846 3 O pz
31 -0.123539 2 N py 34 0.123083 2 N px
275 -0.120611 13 H s 274 -0.106844 13 H s
Vector 20 Occ=2.000000D+00 E=-1.016431D+00
MO Center= -6.3D-02, -3.3D-01, 2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.197529 11 N pz 100 0.194338 5 C pz
36 -0.164112 2 N pz 63 0.161720 3 O pz
188 0.161551 9 C s 159 0.149931 7 N s
132 -0.148545 6 N s 96 0.132599 5 C pz
241 -0.132719 11 N pz 243 0.129390 11 N px
Vector 21 Occ=2.000000D+00 E=-9.822243D-01
MO Center= -1.6D-01, 4.8D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.174405 7 N py 127 0.168661 6 N pz
99 0.161347 5 C py 36 0.148684 2 N pz
159 -0.144623 7 N s 128 0.135192 6 N s
174 0.130569 8 H s 126 -0.128520 6 N py
154 -0.122641 7 N pz 149 0.121111 7 N py
Vector 22 Occ=2.000000D+00 E=-9.583708D-01
MO Center= -2.7D-01, -2.1D-01, 5.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.165651 2 N py 34 0.150619 2 N px
98 0.141196 5 C px 10 0.137852 1 O s
7 0.124623 1 O px 125 0.119927 6 N px
154 0.110966 7 N pz 31 0.108059 2 N py
38 0.103549 2 N px 6 0.102397 1 O s
Vector 23 Occ=2.000000D+00 E=-9.397661D-01
MO Center= 5.5D-01, 2.6D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.261617 11 N py 153 0.197797 7 N py
265 -0.189186 12 H s 190 -0.186992 9 C py
240 0.178291 11 N py 159 0.167585 7 N s
264 -0.133098 12 H s 149 0.131733 7 N py
186 -0.127638 9 C py 132 -0.121795 6 N s
Vector 24 Occ=2.000000D+00 E=-9.143593D-01
MO Center= 3.0D-03, 2.4D-01, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185509 7 N px 10 -0.162851 1 O s
7 -0.158897 1 O px 125 0.148039 6 N px
156 0.128012 7 N px 148 0.119929 7 N px
6 -0.111955 1 O s 3 -0.109966 1 O px
11 -0.109917 1 O px 189 0.108252 9 C px
Vector 25 Occ=2.000000D+00 E=-8.778685D-01
MO Center= -7.3D-01, -7.4D-01, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.268213 7 N s 64 0.256296 3 O s
132 -0.240954 6 N s 62 0.190713 3 O py
60 0.179376 3 O s 9 -0.154958 1 O pz
63 -0.150303 3 O pz 61 -0.141734 3 O px
58 0.133793 3 O py 66 0.130452 3 O py
Vector 26 Occ=2.000000D+00 E=-8.509727D-01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433792 10 O s 215 0.294732 10 O s
218 -0.289100 10 O pz 188 -0.222709 9 C s
214 -0.209065 10 O pz 192 -0.182598 9 C s
216 0.166742 10 O px 191 0.161851 9 C pz
222 -0.150820 10 O pz 105 0.121594 5 C s
Vector 27 Occ=2.000000D+00 E=-8.166804D-01
MO Center= 2.8D-01, 1.2D-01, -4.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.169034 9 C px 216 0.167989 10 O px
62 -0.164557 3 O py 7 0.161074 1 O px
220 0.130863 10 O px 66 -0.127507 3 O py
10 0.123952 1 O s 132 0.122980 6 N s
159 -0.122955 7 N s 11 0.121790 1 O px
Vector 28 Occ=2.000000D+00 E=-8.142770D-01
MO Center= -1.6D-01, -3.6D-01, 6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.223967 1 O px 62 -0.215437 3 O py
10 0.169564 1 O s 11 0.169321 1 O px
66 -0.166649 3 O py 3 0.155123 1 O px
58 -0.148920 3 O py 132 0.145391 6 N s
159 -0.142215 7 N s 64 -0.140052 3 O s
Vector 29 Occ=2.000000D+00 E=-7.853299D-01
MO Center= -6.4D-02, 1.1D+00, -3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391897 6 N s 124 0.229844 6 N s
126 0.202290 6 N py 127 0.175555 6 N pz
217 0.175186 10 O py 155 -0.155684 7 N s
125 -0.153967 6 N px 130 0.148733 6 N py
122 0.137670 6 N py 221 0.131670 10 O py
Vector 30 Occ=2.000000D+00 E=-7.749825D-01
MO Center= -3.7D-01, -1.6D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.384779 1 O pz 13 0.339882 1 O pz
5 0.264013 1 O pz 61 -0.221535 3 O px
132 -0.185306 6 N s 159 0.186123 7 N s
65 -0.181901 3 O px 57 -0.152730 3 O px
196 -0.104349 9 C s 101 0.084367 5 C s
Vector 31 Occ=2.000000D+00 E=-7.740497D-01
MO Center= 1.9D-01, 1.4D-01, -3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 0.177562 5 C px 243 0.175054 11 N px
216 -0.164811 10 O px 61 -0.159979 3 O px
65 -0.139160 3 O px 247 0.138296 11 N px
220 -0.125378 10 O px 102 0.123689 5 C px
94 0.115445 5 C px 239 0.113908 11 N px
Vector 32 Occ=2.000000D+00 E=-6.995341D-01
MO Center= 9.2D-01, 8.7D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.359542 10 O py 221 0.291277 10 O py
213 0.247282 10 O py 159 -0.201185 7 N s
128 -0.167362 6 N s 41 0.152763 2 N s
127 -0.113346 6 N pz 154 0.105986 7 N pz
216 -0.102937 10 O px 132 0.099498 6 N s
Vector 33 Occ=2.000000D+00 E=-6.726772D-01
MO Center= -4.0D-02, -3.3D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.192761 11 N px 61 -0.188790 3 O px
34 0.185402 2 N px 65 -0.173403 3 O px
247 -0.172554 11 N px 38 0.167803 2 N px
216 0.153506 10 O px 57 -0.129010 3 O px
239 -0.127737 11 N px 30 0.122184 2 N px
Vector 34 Occ=0.000000D+00 E=-5.625915D-01
MO Center= -1.5D-01, 6.9D-01, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.236014 6 N px 125 0.231265 6 N px
156 -0.231636 7 N px 152 -0.218654 7 N px
34 -0.192846 2 N px 38 -0.180471 2 N px
121 0.152416 6 N px 131 0.144427 6 N pz
148 -0.142670 7 N px 158 -0.139564 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.069148D-01
MO Center= -1.3D-01, 2.2D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.432321 5 C px 98 0.315680 5 C px
129 -0.276509 6 N px 104 0.232313 5 C pz
38 -0.216983 2 N px 125 -0.214388 6 N px
94 0.199669 5 C px 156 0.179787 7 N px
34 -0.171385 2 N px 131 -0.166898 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.646585D-01
MO Center= 7.5D-01, 4.4D-01, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.482872 9 C px 189 0.324762 9 C px
41 0.321334 2 N s 195 0.298171 9 C pz
220 -0.247155 10 O px 247 -0.241122 11 N px
216 -0.208837 10 O px 185 0.207037 9 C px
102 0.198491 5 C px 191 0.192023 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.560897D-01
MO Center= -4.5D-01, -1.6D+00, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.923283 2 N s 14 -0.780311 1 O s
10 -0.582699 1 O s 276 0.522566 13 H s
37 0.491814 2 N s 6 -0.276406 1 O s
43 -0.257873 2 N py 39 -0.232774 2 N py
11 0.227957 1 O px 132 -0.213513 6 N s
Vector 38 Occ=0.000000D+00 E=-3.471877D-01
MO Center= -7.0D-01, -4.9D-01, 1.5D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.800187 6 N s 68 0.777959 3 O s
41 -0.548603 2 N s 84 -0.511045 4 H s
64 0.505870 3 O s 159 -0.440629 7 N s
128 0.368683 6 N s 103 -0.307347 5 C py
60 0.272235 3 O s 37 -0.240878 2 N s
Vector 39 Occ=0.000000D+00 E=-3.226659D-01
MO Center= 1.9D-01, -1.1D-01, -2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.916440 2 N s 37 0.733082 2 N s
196 -0.674205 9 C s 132 0.563471 6 N s
246 0.551627 11 N s 105 -0.505664 5 C s
155 0.473684 7 N s 192 -0.414156 9 C s
162 -0.330551 7 N pz 101 -0.321270 5 C s
Vector 40 Occ=0.000000D+00 E=-3.167243D-01
MO Center= -5.7D-01, -9.5D-01, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.025402 2 N s 37 0.754236 2 N s
276 -0.534213 13 H s 132 -0.511720 6 N s
84 -0.494394 4 H s 105 -0.444376 5 C s
155 -0.384208 7 N s 266 0.377370 12 H s
44 -0.370081 2 N pz 43 0.366608 2 N py
Vector 41 Occ=0.000000D+00 E=-2.928488D-01
MO Center= -9.6D-02, 1.5D+00, -4.7D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.949541 7 N s 105 0.810765 5 C s
175 -0.773239 8 H s 132 -0.766271 6 N s
155 0.471933 7 N s 84 -0.446926 4 H s
192 -0.400527 9 C s 68 0.384932 3 O s
176 -0.364369 8 H s 44 -0.347726 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.805254D-01
MO Center= 2.4D-01, -1.9D-01, -3.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.740135 5 C s 196 0.708288 9 C s
266 -0.674342 12 H s 192 -0.443787 9 C s
108 0.421984 5 C pz 101 -0.383210 5 C s
44 -0.346554 2 N pz 159 0.323423 7 N s
223 -0.323841 10 O s 267 -0.317837 12 H s
Vector 43 Occ=0.000000D+00 E=-2.573299D-01
MO Center= -1.9D-01, -1.1D+00, 6.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.319200 6 N s 84 0.861311 4 H s
196 -0.824914 9 C s 159 -0.786432 7 N s
68 -0.674548 3 O s 276 -0.676186 13 H s
14 0.667238 1 O s 162 -0.515248 7 N pz
106 0.488737 5 C px 266 0.439440 12 H s
Vector 44 Occ=0.000000D+00 E=-2.415603D-01
MO Center= 1.1D-01, 3.9D-02, -4.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.955560 9 C s 132 -0.850343 6 N s
108 0.702240 5 C pz 162 0.521829 7 N pz
106 0.487532 5 C px 250 0.486942 11 N s
192 0.475138 9 C s 41 -0.471598 2 N s
105 -0.456461 5 C s 253 0.422842 11 N pz
Vector 45 Occ=0.000000D+00 E=-2.347617D-01
MO Center= 1.5D-01, 6.9D-01, -4.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.814387 9 C s 105 -1.245998 5 C s
192 1.054230 9 C s 68 -0.820498 3 O s
14 0.702863 1 O s 107 -0.514018 5 C py
253 0.508620 11 N pz 108 -0.491283 5 C pz
84 0.473183 4 H s 132 -0.466966 6 N s
Vector 46 Occ=0.000000D+00 E=-2.281478D-01
MO Center= 3.6D-01, 3.5D-02, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.665502 2 N s 108 -1.443333 5 C pz
276 1.039787 13 H s 106 0.893596 5 C px
14 -0.872476 1 O s 196 -0.826744 9 C s
107 0.690462 5 C py 199 -0.603257 9 C pz
223 -0.544690 10 O s 192 -0.461597 9 C s
Vector 47 Occ=0.000000D+00 E=-2.122449D-01
MO Center= -9.5D-02, -1.7D-01, -9.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.241284 2 N s 132 -1.968207 6 N s
107 1.936738 5 C py 159 1.085220 7 N s
101 1.063113 5 C s 196 -1.030885 9 C s
14 -1.009399 1 O s 108 -0.957414 5 C pz
267 -0.448889 12 H s 252 -0.434007 11 N py
Vector 48 Occ=0.000000D+00 E=-1.923521D-01
MO Center= -6.4D-01, -4.1D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.935546 6 N s 159 -2.532231 7 N s
162 -0.892505 7 N pz 253 -0.770315 11 N pz
197 0.747526 9 C px 107 -0.731223 5 C py
160 0.716705 7 N px 105 0.664936 5 C s
106 -0.645972 5 C px 84 -0.634000 4 H s
Vector 49 Occ=0.000000D+00 E=-1.874753D-01
MO Center= 6.4D-01, 7.4D-01, 4.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.422085 6 N s 159 -7.254758 7 N s
162 -2.376943 7 N pz 135 -2.135013 6 N pz
105 1.417472 5 C s 107 -1.369754 5 C py
161 1.200102 7 N py 252 1.024132 11 N py
133 0.895552 6 N px 14 -0.877801 1 O s
Vector 50 Occ=0.000000D+00 E=-1.813264D-01
MO Center= -3.3D-02, -2.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.329651 7 N s 132 2.238366 6 N s
276 -1.084804 13 H s 14 0.898691 1 O s
160 0.878761 7 N px 253 -0.821649 11 N pz
135 -0.803898 6 N pz 15 -0.745886 1 O px
250 -0.701670 11 N s 42 0.615944 2 N px
Vector 51 Occ=0.000000D+00 E=-1.727817D-01
MO Center= 1.2D-02, 5.5D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.383146 5 C pz 132 -2.209483 6 N s
41 -1.982324 2 N s 159 1.830434 7 N s
68 1.723639 3 O s 250 1.624839 11 N s
84 -1.011523 4 H s 105 -0.993287 5 C s
199 -0.941860 9 C pz 161 -0.916863 7 N py
Vector 52 Occ=0.000000D+00 E=-1.608948D-01
MO Center= 2.2D-01, -4.4D-01, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.935103 9 C s 41 -1.759013 2 N s
108 1.680865 5 C pz 198 -1.471059 9 C py
14 -1.224776 1 O s 101 -1.202094 5 C s
276 1.079949 13 H s 68 1.045725 3 O s
43 -0.902025 2 N py 132 -0.899422 6 N s
Vector 53 Occ=0.000000D+00 E=-1.574588D-01
MO Center= -1.1D-01, -1.3D+00, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.165131 2 N s 159 4.486285 7 N s
108 -2.979359 5 C pz 196 -2.899364 9 C s
68 -2.563081 3 O s 132 -2.147876 6 N s
106 2.028239 5 C px 44 1.700142 2 N pz
135 1.530927 6 N pz 14 -1.487638 1 O s
Vector 54 Occ=0.000000D+00 E=-1.525593D-01
MO Center= 3.1D-01, 6.7D-01, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.325946 9 C s 41 -2.031028 2 N s
108 1.966489 5 C pz 252 -1.633585 11 N py
198 1.588643 9 C py 68 1.423355 3 O s
106 -1.250956 5 C px 132 1.249108 6 N s
159 -1.146461 7 N s 197 -0.914357 9 C px
Vector 55 Occ=0.000000D+00 E=-1.453838D-01
MO Center= -5.2D-01, -1.9D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 2.066532 2 N pz 68 -1.891442 3 O s
41 1.699689 2 N s 43 -1.358624 2 N py
85 -1.291575 4 H s 84 1.264799 4 H s
106 -1.058023 5 C px 159 -1.049463 7 N s
135 -0.992151 6 N pz 276 -0.990152 13 H s
Vector 56 Occ=0.000000D+00 E=-1.267666D-01
MO Center= -4.5D-01, -1.1D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.372502 5 C py 132 2.342328 6 N s
161 2.077908 7 N py 196 -1.985184 9 C s
159 -1.722683 7 N s 42 -1.615124 2 N px
68 -1.603992 3 O s 41 1.525214 2 N s
44 1.478421 2 N pz 134 -1.455993 6 N py
Vector 57 Occ=0.000000D+00 E=-1.211619D-01
MO Center= -2.8D-01, 8.6D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.155865 6 N s 159 -4.747747 7 N s
162 -2.208157 7 N pz 105 -1.822700 5 C s
176 -1.709480 8 H s 135 -1.667043 6 N pz
196 1.648226 9 C s 106 -1.506859 5 C px
107 1.478476 5 C py 42 1.430076 2 N px
Vector 58 Occ=0.000000D+00 E=-1.169006D-01
MO Center= 3.9D-01, -1.2D+00, 5.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.010949 9 C s 267 -3.369746 12 H s
250 -3.026389 11 N s 252 -1.670757 11 N py
107 -1.566693 5 C py 132 1.525896 6 N s
198 -1.440330 9 C py 159 -1.323441 7 N s
85 1.115602 4 H s 176 1.073205 8 H s
Vector 59 Occ=0.000000D+00 E=-1.131394D-01
MO Center= -4.1D-01, 2.2D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.462527 11 N s 160 1.982620 7 N px
159 -1.494947 7 N s 133 -1.387505 6 N px
14 -1.062991 1 O s 197 -1.002777 9 C px
276 0.916367 13 H s 277 -0.854325 13 H s
43 -0.799730 2 N py 134 0.723043 6 N py
Vector 60 Occ=0.000000D+00 E=-1.069271D-01
MO Center= 6.3D-01, 5.1D-01, -9.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.013299 9 C s 105 -8.835853 5 C s
108 7.012507 5 C pz 132 5.246470 6 N s
199 4.608486 9 C pz 159 -4.295404 7 N s
106 -3.611731 5 C px 41 -3.248556 2 N s
197 -2.367954 9 C px 135 -2.195046 6 N pz
Vector 61 Occ=0.000000D+00 E=-1.036466D-01
MO Center= -1.9D-01, -7.0D-01, 3.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.647349 5 C s 41 -3.172705 2 N s
267 -2.982080 12 H s 14 2.793129 1 O s
196 2.525072 9 C s 132 -2.393976 6 N s
134 1.801471 6 N py 277 1.701358 13 H s
43 1.625767 2 N py 107 -1.612540 5 C py
Vector 62 Occ=0.000000D+00 E=-9.924547D-02
MO Center= 3.8D-01, 1.1D+00, -9.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.730436 9 C s 105 7.682645 5 C s
159 4.303339 7 N s 199 -3.692629 9 C pz
108 -3.567295 5 C pz 107 3.084474 5 C py
132 -2.916177 6 N s 41 2.469732 2 N s
43 -2.200364 2 N py 14 -1.805055 1 O s
Vector 63 Occ=0.000000D+00 E=-9.236380D-02
MO Center= -2.2D-01, 1.2D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.126446 9 C s 105 -7.502491 5 C s
159 6.940840 7 N s 132 -5.600233 6 N s
135 3.751675 6 N pz 107 -3.221531 5 C py
162 3.020251 7 N pz 176 -2.915907 8 H s
160 -2.729665 7 N px 108 2.640060 5 C pz
Vector 64 Occ=0.000000D+00 E=-7.977171D-02
MO Center= -5.3D-01, -6.2D-01, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.374273 9 C s 107 5.861025 5 C py
41 3.962131 2 N s 43 -3.400319 2 N py
108 -3.328152 5 C pz 252 -2.836572 11 N py
250 2.578942 11 N s 162 -2.494771 7 N pz
132 2.176734 6 N s 106 2.130854 5 C px
Vector 65 Occ=0.000000D+00 E=-7.259129D-02
MO Center= -3.0D-02, -1.3D-01, 5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.642172 7 N s 132 4.329575 6 N s
108 -3.612585 5 C pz 196 -3.619747 9 C s
43 -2.698584 2 N py 107 2.411783 5 C py
106 -2.278040 5 C px 253 2.242409 11 N pz
162 -2.165084 7 N pz 133 2.127522 6 N px
Vector 66 Occ=0.000000D+00 E=-6.449463D-02
MO Center= 4.7D-01, -9.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.101425 7 N s 105 -7.547743 5 C s
41 4.766050 2 N s 132 -2.959417 6 N s
135 2.396088 6 N pz 44 -2.259451 2 N pz
101 -2.212710 5 C s 108 2.152563 5 C pz
198 -2.161601 9 C py 16 -1.993080 1 O py
Vector 67 Occ=0.000000D+00 E=-5.545163D-02
MO Center= 2.1D-01, -3.5D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.934943 2 N s 159 9.784053 7 N s
105 -7.399840 5 C s 250 7.398837 11 N s
196 -7.202339 9 C s 132 -5.828345 6 N s
68 -3.550097 3 O s 108 -3.169187 5 C pz
43 2.939602 2 N py 101 -2.835356 5 C s
Vector 68 Occ=0.000000D+00 E=-5.117679D-02
MO Center= -1.0D-01, -1.7D-01, 8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.325879 6 N s 159 -7.759872 7 N s
196 -7.412197 9 C s 44 -4.373015 2 N pz
253 -3.963969 11 N pz 105 3.902970 5 C s
135 -3.048368 6 N pz 162 -2.769142 7 N pz
84 2.221312 4 H s 251 1.928435 11 N px
Vector 69 Occ=0.000000D+00 E=-4.844928D-02
MO Center= 1.4D-01, -4.4D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.386804 9 C s 105 -4.299249 5 C s
198 -1.912117 9 C py 252 -1.887730 11 N py
159 1.550355 7 N s 160 1.511161 7 N px
161 1.500358 7 N py 253 1.429221 11 N pz
250 -1.389885 11 N s 267 -1.382128 12 H s
Vector 70 Occ=0.000000D+00 E=-3.752605D-02
MO Center= 3.0D-02, -1.2D-01, -6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.616342 5 C s 159 10.213495 7 N s
196 -10.159213 9 C s 41 -7.073595 2 N s
253 -4.011978 11 N pz 108 -3.736234 5 C pz
68 3.317383 3 O s 135 3.282276 6 N pz
134 -2.845338 6 N py 43 -2.772598 2 N py
Vector 71 Occ=0.000000D+00 E=-3.351182D-02
MO Center= -3.1D-01, -5.5D-01, 8.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.483521 7 N s 132 -7.819770 6 N s
43 -3.674266 2 N py 44 -3.592151 2 N pz
135 3.284332 6 N pz 42 3.057814 2 N px
162 3.038676 7 N pz 105 -2.892256 5 C s
134 -2.452802 6 N py 250 -2.454911 11 N s
Vector 72 Occ=0.000000D+00 E=-2.986540D-02
MO Center= -1.9D-01, -6.4D-01, 9.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.237612 7 N s 105 5.823252 5 C s
42 -5.437987 2 N px 41 -4.795649 2 N s
196 -4.746777 9 C s 106 3.896984 5 C px
132 -3.838901 6 N s 15 2.961677 1 O px
276 2.730848 13 H s 135 2.262908 6 N pz
Vector 73 Occ=0.000000D+00 E=-2.314145D-02
MO Center= 4.9D-02, -6.1D-02, 4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.218799 2 N s 250 -9.585059 11 N s
108 -8.077920 5 C pz 132 -7.151143 6 N s
14 -5.095938 1 O s 107 4.908266 5 C py
44 -4.002933 2 N pz 105 -3.495329 5 C s
135 3.437666 6 N pz 106 3.302951 5 C px
Vector 74 Occ=0.000000D+00 E=-1.617985D-02
MO Center= 3.9D-01, 3.1D-01, -5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 7.539891 11 N s 132 -7.183450 6 N s
41 6.942777 2 N s 252 -5.145928 11 N py
198 4.695599 9 C py 266 -4.276296 12 H s
107 3.441202 5 C py 162 3.417554 7 N pz
68 -3.067591 3 O s 43 3.018602 2 N py
Vector 75 Occ=0.000000D+00 E=-4.831467D-03
MO Center= -4.6D-02, -1.3D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.689867 6 N s 196 9.511657 9 C s
159 -8.755766 7 N s 108 7.416351 5 C pz
105 -6.766338 5 C s 135 -5.424547 6 N pz
162 -5.303053 7 N pz 41 -5.218545 2 N s
43 4.743773 2 N py 198 -4.327880 9 C py
Vector 76 Occ=0.000000D+00 E= 8.422682D-03
MO Center= -2.9D-01, 2.9D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -13.008412 11 N s 105 11.842233 5 C s
108 -11.248371 5 C pz 159 9.837016 7 N s
196 -8.793399 9 C s 106 8.361241 5 C px
43 6.698543 2 N py 14 6.017211 1 O s
68 -5.942462 3 O s 107 -5.868514 5 C py
Vector 77 Occ=0.000000D+00 E= 2.280014D-02
MO Center= -1.1D-01, 4.4D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -21.946331 9 C s 41 20.899262 2 N s
105 16.924614 5 C s 132 -16.369747 6 N s
108 -13.987587 5 C pz 107 11.174984 5 C py
159 11.138767 7 N s 106 6.593729 5 C px
14 -6.004687 1 O s 199 -5.194630 9 C pz
Vector 78 Occ=0.000000D+00 E= 3.437775D-02
MO Center= 5.6D-01, 5.9D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.841994 6 N s 159 -12.886488 7 N s
196 10.377424 9 C s 108 7.524693 5 C pz
105 -7.448676 5 C s 41 -6.067462 2 N s
135 -4.134599 6 N pz 197 -3.744456 9 C px
107 -2.951869 5 C py 161 2.363702 7 N py
Vector 79 Occ=0.000000D+00 E= 4.194469D-02
MO Center= 2.8D-01, 4.0D-01, -2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.107145 6 N s 43 -5.491539 2 N py
134 -5.046707 6 N py 252 -4.499335 11 N py
266 -4.502401 12 H s 14 -3.665867 1 O s
159 -3.443110 7 N s 107 3.239943 5 C py
161 2.800337 7 N py 105 -2.663703 5 C s
Vector 80 Occ=0.000000D+00 E= 4.321848D-02
MO Center= -6.3D-02, 7.7D-01, -3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 34.892245 6 N s 159 -34.099461 7 N s
41 12.100145 2 N s 162 -9.329637 7 N pz
135 -8.623857 6 N pz 108 -5.668978 5 C pz
196 -5.197952 9 C s 160 4.952224 7 N px
250 -4.931529 11 N s 14 -4.801540 1 O s
Vector 81 Occ=0.000000D+00 E= 7.347310D-02
MO Center= 2.5D-01, 7.2D-01, -8.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.815720 2 N s 161 -8.198169 7 N py
252 -7.382499 11 N py 134 6.626526 6 N py
43 5.723792 2 N py 223 -5.332108 10 O s
159 4.960599 7 N s 266 -4.706032 12 H s
160 4.171186 7 N px 68 -4.134890 3 O s
Vector 82 Occ=0.000000D+00 E= 7.736115D-02
MO Center= 3.7D-01, 1.2D+00, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.601147 7 N s 132 13.919198 6 N s
161 9.833731 7 N py 250 7.903367 11 N s
162 -5.969816 7 N pz 252 4.797254 11 N py
105 4.673106 5 C s 175 -4.678638 8 H s
196 -3.877379 9 C s 41 -3.639357 2 N s
Vector 83 Occ=0.000000D+00 E= 8.330717D-02
MO Center= 7.6D-01, -1.4D-01, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.860994 7 N s 132 -21.666340 6 N s
14 -11.757698 1 O s 135 9.589747 6 N pz
43 -9.247536 2 N py 134 -8.174434 6 N py
196 8.202614 9 C s 105 -7.984896 5 C s
162 7.341632 7 N pz 42 5.988420 2 N px
Vector 84 Occ=0.000000D+00 E= 8.763153D-02
MO Center= 1.3D+00, 8.9D-01, -2.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 31.142660 6 N s 159 -30.465477 7 N s
105 -27.875608 5 C s 196 26.602408 9 C s
199 11.610132 9 C pz 108 10.941603 5 C pz
135 -7.633306 6 N pz 162 -7.214719 7 N pz
106 -6.372620 5 C px 197 -5.621609 9 C px
Vector 85 Occ=0.000000D+00 E= 9.269476D-02
MO Center= 4.9D-01, 1.5D-02, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.334473 5 C s 196 -16.498932 9 C s
108 -8.595236 5 C pz 107 6.702788 5 C py
199 -6.125001 9 C pz 14 5.985676 1 O s
44 4.616900 2 N pz 197 4.175061 9 C px
106 3.859708 5 C px 42 -3.802488 2 N px
Vector 86 Occ=0.000000D+00 E= 1.032865D-01
MO Center= -8.1D-01, -1.3D-01, 8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.432974 7 N s 132 -34.263554 6 N s
68 18.534050 3 O s 41 -18.277449 2 N s
135 14.991654 6 N pz 162 11.613793 7 N pz
134 -10.545527 6 N py 84 -8.670692 4 H s
44 -8.443400 2 N pz 70 -7.865583 3 O py
Vector 87 Occ=0.000000D+00 E= 1.089905D-01
MO Center= -4.3D-01, -8.7D-01, 9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.095617 2 N s 132 -18.606438 6 N s
159 17.536376 7 N s 68 -13.550190 3 O s
14 -13.217231 1 O s 196 -11.939458 9 C s
44 8.521713 2 N pz 108 -8.472867 5 C pz
105 7.466132 5 C s 223 7.089818 10 O s
Vector 88 Occ=0.000000D+00 E= 1.240609D-01
MO Center= 2.6D-01, 2.4D-01, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.997507 2 N s 252 -5.077712 11 N py
68 -4.989123 3 O s 161 -4.395654 7 N py
132 4.354404 6 N s 159 -4.006848 7 N s
134 3.725571 6 N py 135 -3.616123 6 N pz
43 3.108436 2 N py 250 -2.863521 11 N s
Vector 89 Occ=0.000000D+00 E= 1.600799D-01
MO Center= 2.3D-01, 5.2D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.508432 7 N s 132 -14.884536 6 N s
196 -8.392145 9 C s 105 6.359592 5 C s
175 -5.438404 8 H s 223 4.678270 10 O s
135 3.861316 6 N pz 14 -3.760735 1 O s
161 3.161845 7 N py 162 3.129668 7 N pz
Vector 90 Occ=0.000000D+00 E= 1.777738D-01
MO Center= -9.1D-01, -4.1D-01, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 49.310392 7 N s 132 -41.999202 6 N s
135 16.074207 6 N pz 162 11.363127 7 N pz
68 -10.910133 3 O s 14 10.050241 1 O s
134 -8.759446 6 N py 133 -7.814052 6 N px
43 7.034905 2 N py 160 -6.489774 7 N px
Vector 91 Occ=0.000000D+00 E= 2.087434D-01
MO Center= -4.2D-01, -1.7D+00, 1.2D+00, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.374882 2 N py 14 10.998302 1 O s
132 -9.857711 6 N s 159 8.992247 7 N s
68 -8.542708 3 O s 42 -4.789051 2 N px
276 4.662690 13 H s 107 -4.289895 5 C py
16 3.567637 1 O py 250 -3.403449 11 N s
Vector 92 Occ=0.000000D+00 E= 2.249313D-01
MO Center= -5.0D-02, -5.6D-01, 4.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.506796 7 N s 132 -7.714415 6 N s
135 3.979576 6 N pz 196 -3.770021 9 C s
108 -3.141290 5 C pz 250 2.587684 11 N s
84 -2.455762 4 H s 134 -2.450755 6 N py
101 -2.202544 5 C s 276 2.190583 13 H s
Vector 93 Occ=0.000000D+00 E= 2.448857D-01
MO Center= -3.4D-01, -5.7D-01, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.497922 7 N s 196 -17.279641 9 C s
41 15.341443 2 N s 132 -15.041567 6 N s
105 13.571274 5 C s 68 -13.128530 3 O s
108 -12.472999 5 C pz 44 9.965996 2 N pz
106 7.111091 5 C px 42 -6.420842 2 N px
Vector 94 Occ=0.000000D+00 E= 2.494283D-01
MO Center= -3.8D-01, -6.2D-01, 7.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.893320 3 O s 41 -11.611506 2 N s
132 9.840510 6 N s 159 -7.616719 7 N s
250 -7.225118 11 N s 44 -6.588032 2 N pz
42 6.408403 2 N px 14 -5.806652 1 O s
43 -5.683429 2 N py 108 5.320323 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.648853D-01
MO Center= 8.3D-02, 5.8D-01, -4.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.557755 6 N s 250 10.376730 11 N s
14 6.737712 1 O s 159 -5.326374 7 N s
68 -4.780340 3 O s 175 -4.733591 8 H s
41 -4.670517 2 N s 42 -4.212442 2 N px
135 -4.223133 6 N pz 44 4.016179 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.675964D-01
MO Center= 5.7D-02, -1.3D-01, -1.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.114745 7 N s 132 -16.056695 6 N s
68 11.301619 3 O s 135 9.553080 6 N pz
134 -7.724395 6 N py 43 -7.007135 2 N py
162 6.526811 7 N pz 41 -5.628324 2 N s
84 -4.757142 4 H s 250 -4.668445 11 N s
Vector 97 Occ=0.000000D+00 E= 2.778817D-01
MO Center= 2.5D-01, 4.6D-01, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.799663 3 O s 159 5.752793 7 N s
132 -5.258230 6 N s 14 -4.097586 1 O s
43 -4.043878 2 N py 42 3.782098 2 N px
135 3.575819 6 N pz 134 -2.569751 6 N py
250 -2.519747 11 N s 162 2.431907 7 N pz
Vector 98 Occ=0.000000D+00 E= 2.829032D-01
MO Center= 4.1D-01, 6.5D-01, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.470078 11 N s 175 7.847429 8 H s
161 -7.645020 7 N py 266 -6.530799 12 H s
132 -3.620224 6 N s 252 -3.576385 11 N py
198 3.486246 9 C py 101 -3.330137 5 C s
162 3.178919 7 N pz 105 -3.034839 5 C s
Vector 99 Occ=0.000000D+00 E= 3.012165D-01
MO Center= 5.1D-01, -2.2D-01, -6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.627943 6 N s 68 3.430914 3 O s
101 -3.159887 5 C s 159 2.960724 7 N s
41 -1.837603 2 N s 223 1.662471 10 O s
44 -1.556654 2 N pz 252 -1.477475 11 N py
37 1.459484 2 N s 135 1.451974 6 N pz
Vector 100 Occ=0.000000D+00 E= 3.121201D-01
MO Center= -2.3D-01, -5.1D-02, 9.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.301160 5 C s 196 -8.733992 9 C s
108 -7.793670 5 C pz 132 -6.325415 6 N s
101 -5.986508 5 C s 41 5.562269 2 N s
250 -5.193643 11 N s 106 4.773246 5 C px
104 -4.341109 5 C pz 14 4.021931 1 O s
Vector 101 Occ=0.000000D+00 E= 3.344343D-01
MO Center= 1.3D-01, 9.7D-02, -4.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.147736 2 N s 68 -5.285921 3 O s
105 -4.553662 5 C s 132 4.215946 6 N s
266 -4.224197 12 H s 14 -4.101796 1 O s
103 -3.936230 5 C py 194 3.411898 9 C py
104 -3.287884 5 C pz 101 2.916854 5 C s
Vector 102 Occ=0.000000D+00 E= 3.380854D-01
MO Center= 6.0D-02, 4.5D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.234341 7 N s 132 -8.965927 6 N s
135 4.725522 6 N pz 250 -4.540630 11 N s
162 3.262147 7 N pz 134 -3.167891 6 N py
105 -2.970744 5 C s 104 -2.843382 5 C pz
133 -2.609152 6 N px 102 2.386680 5 C px
Vector 103 Occ=0.000000D+00 E= 3.435142D-01
MO Center= 8.5D-02, 8.2D-01, -6.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.793896 7 N s 132 -5.889649 6 N s
250 -3.895376 11 N s 41 -2.889673 2 N s
135 2.653351 6 N pz 14 2.178755 1 O s
105 -2.138614 5 C s 198 -1.978481 9 C py
253 1.959827 11 N pz 266 1.913532 12 H s
Vector 104 Occ=0.000000D+00 E= 3.669865D-01
MO Center= 1.9D-01, 3.2D-01, -2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.971981 2 N s 108 -6.215653 5 C pz
196 -6.066260 9 C s 101 -5.341095 5 C s
68 -5.156748 3 O s 192 4.763344 9 C s
250 -4.543687 11 N s 194 -4.283829 9 C py
159 4.170791 7 N s 162 -3.559993 7 N pz
Vector 105 Occ=0.000000D+00 E= 3.845021D-01
MO Center= 5.5D-03, 2.8D-01, -2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.844627 2 N s 250 -8.449451 11 N s
105 7.129192 5 C s 108 -5.797799 5 C pz
14 -5.188163 1 O s 101 4.533006 5 C s
196 -4.423205 9 C s 68 -4.201658 3 O s
252 -3.882030 11 N py 195 3.594142 9 C pz
Vector 106 Occ=0.000000D+00 E= 3.924882D-01
MO Center= -3.0D-01, -3.2D-03, 4.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.099586 9 C s 105 -6.153520 5 C s
43 5.747337 2 N py 41 -5.172306 2 N s
107 -4.647974 5 C py 101 -4.514552 5 C s
14 4.096657 1 O s 108 2.747233 5 C pz
195 -2.296787 9 C pz 266 2.263416 12 H s
Vector 107 Occ=0.000000D+00 E= 4.069840D-01
MO Center= -3.2D-01, -8.1D-02, 8.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.871635 7 N s 105 -6.720124 5 C s
14 -6.266309 1 O s 250 5.815457 11 N s
43 -5.666955 2 N py 108 5.247371 5 C pz
104 5.074023 5 C pz 68 4.613589 3 O s
101 -4.357338 5 C s 42 4.207222 2 N px
Vector 108 Occ=0.000000D+00 E= 4.226647D-01
MO Center= -5.2D-02, 1.5D-01, -4.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.376673 2 N s 105 -5.162083 5 C s
161 -4.231569 7 N py 252 -4.246057 11 N py
159 -4.203264 7 N s 104 -4.137098 5 C pz
250 -4.007240 11 N s 175 3.649095 8 H s
14 -3.606393 1 O s 107 3.276568 5 C py
Vector 109 Occ=0.000000D+00 E= 4.278118D-01
MO Center= 2.0D-01, 4.3D-01, -9.5D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.797946 2 N s 105 -6.324305 5 C s
161 -6.159459 7 N py 252 -5.097789 11 N py
175 4.807702 8 H s 196 4.232461 9 C s
134 4.060002 6 N py 250 -3.729318 11 N s
104 -3.667856 5 C pz 155 3.642096 7 N s
Vector 110 Occ=0.000000D+00 E= 4.377017D-01
MO Center= -2.3D-01, 4.8D-01, 2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.178150 6 N s 159 -21.202764 7 N s
105 -16.739005 5 C s 196 12.206525 9 C s
101 -11.330736 5 C s 108 7.246968 5 C pz
135 -6.577374 6 N pz 250 6.255081 11 N s
133 4.276879 6 N px 106 -4.061047 5 C px
Vector 111 Occ=0.000000D+00 E= 4.577661D-01
MO Center= -4.3D-01, 4.8D-01, 2.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.504579 7 N s 132 -6.913088 6 N s
105 4.468644 5 C s 41 -4.288785 2 N s
135 4.170667 6 N pz 101 3.341503 5 C s
196 -2.463878 9 C s 68 2.193035 3 O s
108 -2.192596 5 C pz 134 -2.057866 6 N py
Vector 112 Occ=0.000000D+00 E= 4.645677D-01
MO Center= 2.0D-01, 4.4D-01, -7.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.741429 9 C s 196 9.727391 9 C s
223 -9.405341 10 O s 101 6.738214 5 C s
105 -5.942608 5 C s 195 -5.236877 9 C pz
103 4.721871 5 C py 219 -4.496824 10 O s
159 -4.129738 7 N s 108 3.342976 5 C pz
Vector 113 Occ=0.000000D+00 E= 4.883556D-01
MO Center= 1.9D-01, -3.5D-01, -2.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.809000 6 N s 159 -14.508219 7 N s
41 -11.369092 2 N s 196 6.726340 9 C s
135 -6.649645 6 N pz 162 -4.785925 7 N pz
103 -4.376855 5 C py 108 4.083014 5 C pz
253 3.650143 11 N pz 134 3.629115 6 N py
Vector 114 Occ=0.000000D+00 E= 4.946307D-01
MO Center= -2.1D-01, 1.5D-01, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.811548 2 N s 105 -1.689568 5 C s
10 1.256690 1 O s 68 -1.239994 3 O s
129 1.221500 6 N px 156 -1.118176 7 N px
38 -1.091777 2 N px 160 1.089990 7 N px
133 -1.045301 6 N px 37 -1.014286 2 N s
Vector 115 Occ=0.000000D+00 E= 5.084463D-01
MO Center= -3.9D-02, -1.4D+00, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.111529 6 N s 159 -8.909176 7 N s
250 7.280711 11 N s 105 -6.195947 5 C s
41 -5.539187 2 N s 101 -5.334938 5 C s
192 -4.751409 9 C s 248 3.182507 11 N py
194 3.008402 9 C py 108 2.817644 5 C pz
Vector 116 Occ=0.000000D+00 E= 5.244526D-01
MO Center= 6.1D-03, 1.1D+00, -6.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.129787 7 N s 132 13.055677 6 N s
223 -7.656091 10 O s 192 5.773827 9 C s
162 -5.040258 7 N pz 41 4.976025 2 N s
195 -4.320429 9 C pz 105 -4.198636 5 C s
194 3.631351 9 C py 250 3.131754 11 N s
Vector 117 Occ=0.000000D+00 E= 5.319340D-01
MO Center= 2.1D-01, -2.1D-01, -2.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.677719 7 N s 132 -8.868203 6 N s
192 -6.808346 9 C s 196 -6.422819 9 C s
250 6.014011 11 N s 41 -5.640944 2 N s
14 4.380390 1 O s 105 4.057711 5 C s
157 -3.404409 7 N py 195 -2.916193 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.510968D-01
MO Center= 1.7D-01, 2.0D-02, -1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.980459 7 N s 192 -5.207408 9 C s
41 -5.126276 2 N s 250 4.429960 11 N s
132 -3.703426 6 N s 161 -3.566463 7 N py
196 -3.061251 9 C s 157 -2.717333 7 N py
248 2.535519 11 N py 195 -2.446613 9 C pz
Vector 119 Occ=0.000000D+00 E= 5.591896D-01
MO Center= 3.9D-02, 1.3D-01, -4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.273197 11 N s 192 3.184781 9 C s
41 2.049274 2 N s 196 1.999756 9 C s
161 1.987882 7 N py 157 1.837266 7 N py
159 -1.832040 7 N s 108 -1.723121 5 C pz
248 -1.602002 11 N py 135 1.532552 6 N pz
Vector 120 Occ=0.000000D+00 E= 5.831670D-01
MO Center= 1.3D-01, -4.7D-01, 8.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.900520 7 N s 132 12.386369 6 N s
41 5.007048 2 N s 155 4.832043 7 N s
101 -4.300312 5 C s 162 -3.727904 7 N pz
250 -3.623825 11 N s 37 3.337396 2 N s
135 -3.081871 6 N pz 246 2.916249 11 N s
Vector 121 Occ=0.000000D+00 E= 5.905999D-01
MO Center= -1.4D-01, -4.5D-01, 7.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.349052 7 N s 132 11.120099 6 N s
135 -4.347159 6 N pz 14 3.312068 1 O s
162 -3.157511 7 N pz 43 3.104116 2 N py
134 2.972194 6 N py 223 -2.654231 10 O s
37 2.604639 2 N s 160 2.586745 7 N px
Vector 122 Occ=0.000000D+00 E= 6.238012D-01
MO Center= 1.1D-01, -3.6D-01, -2.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.958673 5 C s 196 -6.690834 9 C s
132 -5.887698 6 N s 246 4.804629 11 N s
101 4.137347 5 C s 104 4.103290 5 C pz
250 3.917844 11 N s 192 -3.790275 9 C s
68 -3.607132 3 O s 44 3.570660 2 N pz
Vector 123 Occ=0.000000D+00 E= 6.481352D-01
MO Center= -1.1D-01, 3.6D-01, 3.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.240161 6 N s 159 -8.548583 7 N s
68 -6.318345 3 O s 103 -5.922904 5 C py
250 -5.215709 11 N s 161 -4.568985 7 N py
43 4.429326 2 N py 252 -3.983513 11 N py
107 -3.962334 5 C py 155 -3.723516 7 N s
Vector 124 Occ=0.000000D+00 E= 6.591372D-01
MO Center= 1.1D-01, 3.3D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.965127 2 N s 159 5.927143 7 N s
132 -5.764104 6 N s 250 -5.196425 11 N s
68 -5.128908 3 O s 252 -4.895346 11 N py
196 -4.561021 9 C s 248 -4.267821 11 N py
266 -4.249784 12 H s 161 -3.773303 7 N py
Vector 125 Occ=0.000000D+00 E= 6.844099D-01
MO Center= -6.1D-03, -1.1D-01, 5.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.728078 6 N s 159 -13.599964 7 N s
101 -5.324018 5 C s 196 5.299060 9 C s
192 4.598386 9 C s 41 -3.971372 2 N s
128 3.221992 6 N s 105 -2.892615 5 C s
161 2.833493 7 N py 108 2.687903 5 C pz
Vector 126 Occ=0.000000D+00 E= 6.913828D-01
MO Center= 1.1D-01, 9.2D-02, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.244024 6 N s 159 -6.203324 7 N s
196 5.508279 9 C s 105 -4.144459 5 C s
250 -3.313416 11 N s 192 2.674105 9 C s
246 -2.624007 11 N s 107 -2.426624 5 C py
108 1.941262 5 C pz 252 -1.940380 11 N py
Vector 127 Occ=0.000000D+00 E= 6.996214D-01
MO Center= 1.9D-01, -1.4D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.646742 11 N s 196 7.181213 9 C s
101 5.704606 5 C s 105 -4.894364 5 C s
41 -3.977199 2 N s 161 3.590215 7 N py
108 3.399016 5 C pz 175 -3.179877 8 H s
104 -2.672618 5 C pz 40 2.463668 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.088302D-01
MO Center= -5.8D-01, -1.4D-01, 1.1D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.652667 7 N s 132 10.296820 6 N s
14 4.973526 1 O s 39 4.306460 2 N py
68 -4.149931 3 O s 192 -3.718370 9 C s
103 -3.362240 5 C py 104 -2.988679 5 C pz
195 -2.939015 9 C pz 41 2.913967 2 N s
Vector 129 Occ=0.000000D+00 E= 7.165678D-01
MO Center= -5.8D-01, -3.5D-01, 1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.273456 1 O s 196 -5.542390 9 C s
192 -5.302723 9 C s 159 -4.477915 7 N s
41 4.450998 2 N s 43 4.046018 2 N py
246 3.792378 11 N s 134 3.670615 6 N py
68 -3.460681 3 O s 39 3.217256 2 N py
Vector 130 Occ=0.000000D+00 E= 7.277702D-01
MO Center= 2.2D-01, -4.0D-01, 6.4D-03, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.496534 7 N s 161 -5.587820 7 N py
250 -4.106351 11 N s 132 -4.041327 6 N s
107 -3.473556 5 C py 175 3.199453 8 H s
155 -2.973861 7 N s 41 -2.527499 2 N s
195 -2.537264 9 C pz 246 2.488608 11 N s
Vector 131 Occ=0.000000D+00 E= 7.538186D-01
MO Center= -5.0D-01, 2.9D-02, 8.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.521356 7 N s 132 -11.424139 6 N s
135 4.461949 6 N pz 101 3.875854 5 C s
162 3.668416 7 N pz 134 -3.168606 6 N py
14 -2.936124 1 O s 155 -2.793938 7 N s
196 2.807429 9 C s 64 -2.341746 3 O s
Vector 132 Occ=0.000000D+00 E= 7.756397D-01
MO Center= -3.3D-02, -2.2D-03, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.177405 5 C s 68 5.914210 3 O s
132 3.719345 6 N s 44 -3.666604 2 N pz
41 -3.514307 2 N s 196 3.184480 9 C s
105 -3.100420 5 C s 159 -2.762400 7 N s
108 2.386309 5 C pz 40 -2.344328 2 N pz
Vector 133 Occ=0.000000D+00 E= 7.865092D-01
MO Center= -1.1D-01, -1.4D-01, 2.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.416558 2 N py 41 -3.193689 2 N s
196 3.081865 9 C s 103 -2.992074 5 C py
246 -2.994436 11 N s 132 2.788308 6 N s
161 2.701279 7 N py 14 2.513679 1 O s
134 -2.291407 6 N py 105 -2.159648 5 C s
Vector 134 Occ=0.000000D+00 E= 8.001185D-01
MO Center= 7.2D-01, 2.7D-01, -1.2D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.824539 7 N s 132 -6.639922 6 N s
135 3.475616 6 N pz 68 -3.158520 3 O s
192 -2.138842 9 C s 38 -2.124521 2 N px
134 -1.967536 6 N py 162 1.921276 7 N pz
101 1.879448 5 C s 44 1.723092 2 N pz
Vector 135 Occ=0.000000D+00 E= 8.190952D-01
MO Center= 1.7D-01, 8.6D-02, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.466489 7 N s 132 20.921098 6 N s
135 -7.150299 6 N pz 162 -5.515852 7 N pz
41 4.870085 2 N s 14 -4.513049 1 O s
192 4.174341 9 C s 43 -4.032701 2 N py
133 3.862860 6 N px 101 3.762722 5 C s
Vector 136 Occ=0.000000D+00 E= 8.242135D-01
MO Center= 1.1D+00, 4.6D-01, -1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.411435 9 C s 105 7.122768 5 C s
132 -6.890491 6 N s 159 6.740094 7 N s
196 -6.133668 9 C s 223 -4.751210 10 O s
219 -4.443090 10 O s 101 -4.415196 5 C s
37 3.666291 2 N s 199 -3.530899 9 C pz
Vector 137 Occ=0.000000D+00 E= 8.288795D-01
MO Center= 4.6D-01, 2.0D-01, -1.2D+00, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.032744 3 O s 105 -4.649347 5 C s
192 -4.068272 9 C s 223 4.012981 10 O s
14 -3.569495 1 O s 41 -3.544509 2 N s
196 3.558133 9 C s 104 3.352670 5 C pz
159 -3.216660 7 N s 37 -3.166653 2 N s
Vector 138 Occ=0.000000D+00 E= 8.561976D-01
MO Center= 1.7D-01, 3.8D-01, -4.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.180656 7 N s 132 -8.776201 6 N s
135 3.407653 6 N pz 14 3.259259 1 O s
101 -2.660468 5 C s 162 2.402336 7 N pz
43 1.967840 2 N py 246 1.936349 11 N s
39 1.595674 2 N py 133 -1.571983 6 N px
Vector 139 Occ=0.000000D+00 E= 8.697217D-01
MO Center= 4.7D-01, 3.7D-01, -9.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.059894 7 N s 132 -9.238657 6 N s
135 4.242789 6 N pz 246 3.618895 11 N s
162 3.327770 7 N pz 192 -3.180046 9 C s
37 2.726094 2 N s 105 -2.720138 5 C s
134 -2.642947 6 N py 101 -2.623784 5 C s
Vector 140 Occ=0.000000D+00 E= 8.895136D-01
MO Center= 1.9D-01, -2.4D-01, -9.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.225247 5 C s 37 6.592444 2 N s
105 -6.472172 5 C s 246 6.291764 11 N s
250 5.541060 11 N s 68 -4.908493 3 O s
155 4.611138 7 N s 196 4.235157 9 C s
132 3.861748 6 N s 159 -3.767850 7 N s
Vector 141 Occ=0.000000D+00 E= 9.185786D-01
MO Center= -1.8D-02, 6.0D-01, -3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.683668 6 N s 159 -9.507299 7 N s
128 -7.381738 6 N s 196 6.770419 9 C s
101 6.385716 5 C s 41 -6.169938 2 N s
155 6.192463 7 N s 103 5.693588 5 C py
192 -5.381791 9 C s 105 -5.206573 5 C s
Vector 142 Occ=0.000000D+00 E= 9.345687D-01
MO Center= -2.0D-01, -8.8D-01, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.561783 5 C s 159 -4.247306 7 N s
104 -3.617005 5 C pz 249 -3.514529 11 N pz
132 2.942500 6 N s 192 -2.946078 9 C s
250 -2.810964 11 N s 10 -2.464402 1 O s
14 2.452029 1 O s 247 2.434054 11 N px
Vector 143 Occ=0.000000D+00 E= 9.707882D-01
MO Center= -3.0D-01, -1.7D-01, 4.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 -6.587506 5 C pz 37 6.388104 2 N s
41 6.200592 2 N s 246 -4.989740 11 N s
250 -4.204567 11 N s 102 3.724987 5 C px
196 3.709750 9 C s 159 -3.581950 7 N s
192 3.500893 9 C s 105 -3.323669 5 C s
Vector 144 Occ=0.000000D+00 E= 9.975879D-01
MO Center= -1.5D-01, -1.9D-01, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.204352 9 C s 101 -5.036975 5 C s
249 4.523719 11 N pz 84 -3.679872 4 H s
41 3.465385 2 N s 161 2.876603 7 N py
71 2.767860 3 O pz 159 2.574979 7 N s
68 -2.298673 3 O s 128 -2.248485 6 N s
Vector 145 Occ=0.000000D+00 E= 1.008694D+00
MO Center= 1.3D-01, -4.7D-02, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.349747 5 C s 194 5.682570 9 C py
192 -4.807212 9 C s 249 -4.243817 11 N pz
128 -4.086406 6 N s 246 3.828408 11 N s
37 -3.414264 2 N s 159 3.321798 7 N s
132 -2.952023 6 N s 158 2.885154 7 N pz
Vector 146 Occ=0.000000D+00 E= 1.027227D+00
MO Center= -1.1D-01, -7.2D-02, 2.2D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.626917 7 N s 132 -6.646881 6 N s
128 3.970980 6 N s 161 -3.198350 7 N py
252 -2.687574 11 N py 194 -2.533867 9 C py
101 2.491831 5 C s 246 -2.220651 11 N s
155 -2.200016 7 N s 158 -2.194610 7 N pz
Vector 147 Occ=0.000000D+00 E= 1.044572D+00
MO Center= 9.6D-02, -4.8D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.781044 7 N s 132 -6.745871 6 N s
192 -5.361218 9 C s 101 4.443133 5 C s
249 -3.040975 11 N pz 276 -2.301360 13 H s
135 2.280851 6 N pz 162 1.992485 7 N pz
195 -1.889841 9 C pz 104 -1.567324 5 C pz
Vector 148 Occ=0.000000D+00 E= 1.051928D+00
MO Center= -8.3D-02, 5.8D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.194902 7 N s 128 7.940235 6 N s
158 -6.431655 7 N pz 192 -5.197573 9 C s
132 -4.704692 6 N s 156 3.891542 7 N px
194 -3.772360 9 C py 266 3.124404 12 H s
101 3.079445 5 C s 131 -3.024071 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.070101D+00
MO Center= -1.7D-01, -3.8D-01, 6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.006481 5 C s 159 7.133590 7 N s
37 -6.126108 2 N s 132 -6.055604 6 N s
105 5.092660 5 C s 196 -5.108189 9 C s
84 -4.111084 4 H s 266 -3.350359 12 H s
104 2.895264 5 C pz 108 -2.871112 5 C pz
Vector 150 Occ=0.000000D+00 E= 1.083209D+00
MO Center= 5.4D-01, 4.1D-01, -1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.230444 11 N s 250 -6.216074 11 N s
159 5.686556 7 N s 155 3.991289 7 N s
105 3.507928 5 C s 266 3.256746 12 H s
128 -2.762792 6 N s 175 -2.759714 8 H s
192 2.683700 9 C s 108 -2.597120 5 C pz
Vector 151 Occ=0.000000D+00 E= 1.133860D+00
MO Center= -2.9D-02, -9.4D-02, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.533778 6 N s 159 -5.206739 7 N s
155 3.931144 7 N s 192 3.544691 9 C s
248 -3.101637 11 N py 162 -2.705307 7 N pz
175 -2.634436 8 H s 39 -2.555878 2 N py
194 -2.494273 9 C py 14 2.396561 1 O s
Vector 152 Occ=0.000000D+00 E= 1.167317D+00
MO Center= 4.9D-02, 5.4D-01, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.242703 1 O s 68 -2.881325 3 O s
101 2.743892 5 C s 103 -2.596522 5 C py
194 2.519774 9 C py 248 2.511734 11 N py
249 -2.322244 11 N pz 43 2.262194 2 N py
41 -2.147079 2 N s 39 1.864233 2 N py
Vector 153 Occ=0.000000D+00 E= 1.179950D+00
MO Center= 3.3D-01, 6.3D-01, -7.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.783989 1 O s 132 3.734994 6 N s
68 -3.354839 3 O s 175 -3.343008 8 H s
103 -2.864849 5 C py 101 2.774030 5 C s
219 -2.772768 10 O s 249 -2.632559 11 N pz
161 2.587709 7 N py 157 2.418906 7 N py
Vector 154 Occ=0.000000D+00 E= 1.235086D+00
MO Center= -1.9D-01, -1.2D+00, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.838391 2 N s 14 -10.182159 1 O s
68 -9.015800 3 O s 159 5.963316 7 N s
132 -5.708895 6 N s 108 -4.632634 5 C pz
10 4.280069 1 O s 196 -3.768586 9 C s
252 -3.714534 11 N py 266 -3.716987 12 H s
Vector 155 Occ=0.000000D+00 E= 1.243800D+00
MO Center= 4.9D-02, 3.0D-01, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.865135 3 O s 41 5.417958 2 N s
159 2.999231 7 N s 132 -2.913374 6 N s
64 2.199242 3 O s 44 2.180396 2 N pz
42 -1.743791 2 N px 37 -1.498952 2 N s
196 -1.429254 9 C s 71 1.305804 3 O pz
Vector 156 Occ=0.000000D+00 E= 1.268975D+00
MO Center= 1.9D-01, 4.6D-01, -5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.356254 7 N py 192 3.776218 9 C s
161 3.388675 7 N py 37 -3.304282 2 N s
104 3.197802 5 C pz 175 -3.139452 8 H s
101 3.057642 5 C s 155 -3.044601 7 N s
194 2.972064 9 C py 43 -2.906777 2 N py
Vector 157 Occ=0.000000D+00 E= 1.292309D+00
MO Center= -1.0D-01, -2.0D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.157554 9 C s 68 6.244362 3 O s
14 -4.260689 1 O s 248 -3.844997 11 N py
132 3.799399 6 N s 246 -3.409914 11 N s
64 -3.340326 3 O s 43 -3.099169 2 N py
155 -2.977007 7 N s 250 -2.948039 11 N s
Vector 158 Occ=0.000000D+00 E= 1.309129D+00
MO Center= 1.4D-01, 1.4D-01, -1.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.721052 3 O s 14 -5.865227 1 O s
43 -5.054024 2 N py 219 4.080659 10 O s
195 3.439464 9 C pz 42 3.417645 2 N px
192 -3.249514 9 C s 44 -2.619553 2 N pz
157 2.523020 7 N py 196 -2.492490 9 C s
Vector 159 Occ=0.000000D+00 E= 1.323084D+00
MO Center= -3.0D-03, -9.7D-03, 1.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.585234 1 O s 196 -6.042765 9 C s
105 5.504478 5 C s 159 4.374927 7 N s
68 -4.184548 3 O s 132 -4.146070 6 N s
246 3.732231 11 N s 250 3.001955 11 N s
104 2.895965 5 C pz 42 -2.862442 2 N px
Vector 160 Occ=0.000000D+00 E= 1.336990D+00
MO Center= -4.2D-01, -2.4D-01, 9.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.782376 3 O s 246 3.322879 11 N s
40 -3.006669 2 N pz 132 -2.832002 6 N s
192 -2.652450 9 C s 103 2.581714 5 C py
101 -2.353217 5 C s 155 -2.333105 7 N s
104 -2.247398 5 C pz 39 2.042689 2 N py
Vector 161 Occ=0.000000D+00 E= 1.357760D+00
MO Center= -1.1D-01, -3.8D-01, 3.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.571753 2 N s 104 -8.677329 5 C pz
101 -6.988151 5 C s 192 6.853884 9 C s
103 5.979440 5 C py 40 -5.546411 2 N pz
41 5.220796 2 N s 219 -3.759254 10 O s
39 3.494220 2 N py 102 3.455646 5 C px
Vector 162 Occ=0.000000D+00 E= 1.371202D+00
MO Center= -1.6D-01, 1.4D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.811242 5 C s 128 -4.206121 6 N s
37 -4.067758 2 N s 159 3.216992 7 N s
104 2.742034 5 C pz 41 -2.714213 2 N s
130 2.625306 6 N py 192 2.606605 9 C s
219 -2.425020 10 O s 132 -2.411958 6 N s
Vector 163 Occ=0.000000D+00 E= 1.374196D+00
MO Center= -2.7D-01, -3.5D-01, 6.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.036351 3 O s 14 -7.415630 1 O s
43 -5.703336 2 N py 132 4.841886 6 N s
64 -4.813009 3 O s 159 -4.266716 7 N s
44 -4.132945 2 N pz 42 4.083236 2 N px
196 3.835947 9 C s 41 -3.438019 2 N s
Vector 164 Occ=0.000000D+00 E= 1.399456D+00
MO Center= 3.1D-01, -4.6D-02, -4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.703402 9 C s 219 -7.645863 10 O s
132 7.584450 6 N s 159 -7.170657 7 N s
101 -6.574794 5 C s 195 -5.802831 9 C pz
105 -5.724714 5 C s 128 -4.422557 6 N s
223 -4.361931 10 O s 14 -4.097702 1 O s
Vector 165 Occ=0.000000D+00 E= 1.408850D+00
MO Center= 8.1D-02, 1.8D-01, -2.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.086956 5 C s 37 -6.045589 2 N s
128 -5.861154 6 N s 68 -4.882587 3 O s
246 -4.876204 11 N s 105 4.401292 5 C s
159 3.332232 7 N s 40 3.287338 2 N pz
252 -3.282303 11 N py 249 -3.239406 11 N pz
Vector 166 Occ=0.000000D+00 E= 1.477313D+00
MO Center= -2.8D-01, -2.6D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.664407 2 N s 101 -6.860587 5 C s
132 6.387904 6 N s 104 -5.826100 5 C pz
159 -5.012648 7 N s 39 4.583012 2 N py
128 4.031948 6 N s 102 3.971270 5 C px
105 -3.354643 5 C s 196 3.304175 9 C s
Vector 167 Occ=0.000000D+00 E= 1.500084D+00
MO Center= 4.9D-01, 3.3D-01, -9.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.754598 6 N s 14 -1.481611 1 O s
159 -1.469028 7 N s 10 1.444442 1 O s
43 -1.340439 2 N py 68 1.309045 3 O s
249 -1.149830 11 N pz 39 1.135208 2 N py
192 -1.084002 9 C s 103 -1.059330 5 C py
Vector 168 Occ=0.000000D+00 E= 1.536164D+00
MO Center= 5.2D-02, 2.4D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.919005 6 N s 155 -7.894872 7 N s
41 -6.755400 2 N s 37 -6.036963 2 N s
159 5.096202 7 N s 246 -5.039961 11 N s
265 4.670365 12 H s 131 -4.506181 6 N pz
248 3.612116 11 N py 104 3.584201 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.599723D+00
MO Center= -2.1D-01, 3.4D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.169582 5 C s 128 -8.449412 6 N s
246 -5.570467 11 N s 41 -4.336178 2 N s
192 4.066046 9 C s 37 -3.967079 2 N s
132 -3.453217 6 N s 103 3.079632 5 C py
130 3.035154 6 N py 219 -2.651577 10 O s
Vector 170 Occ=0.000000D+00 E= 1.615009D+00
MO Center= -2.5D-01, -2.5D-01, 7.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -6.862472 11 N s 192 6.550756 9 C s
101 5.799273 5 C s 155 -2.772232 7 N s
250 -2.643257 11 N s 159 -2.185723 7 N s
248 -2.178209 11 N py 10 2.007354 1 O s
128 -2.015577 6 N s 132 1.992842 6 N s
Vector 171 Occ=0.000000D+00 E= 1.629364D+00
MO Center= 2.9D-01, 3.3D-01, -6.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.075639 6 N s 246 -10.961956 11 N s
159 -9.702608 7 N s 192 9.407541 9 C s
103 -6.878061 5 C py 155 -5.912462 7 N s
195 5.557852 9 C pz 128 5.277493 6 N s
101 5.157465 5 C s 37 -5.108109 2 N s
Vector 172 Occ=0.000000D+00 E= 1.649710D+00
MO Center= -7.3D-02, 6.1D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.148713 7 N s 159 -16.056951 7 N s
132 12.843375 6 N s 128 -12.662254 6 N s
131 5.681282 6 N pz 195 -5.247958 9 C pz
135 -5.107364 6 N pz 158 4.885640 7 N pz
162 -4.320330 7 N pz 250 4.135619 11 N s
Vector 173 Occ=0.000000D+00 E= 1.659917D+00
MO Center= 2.7D-01, -5.4D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 8.519764 11 N s 192 -4.567312 9 C s
250 3.744255 11 N s 105 -3.430052 5 C s
104 2.853210 5 C pz 196 2.757725 9 C s
108 2.438990 5 C pz 155 -2.388481 7 N s
161 -2.333837 7 N py 157 -2.319178 7 N py
Vector 174 Occ=0.000000D+00 E= 1.736214D+00
MO Center= 1.6D-01, 6.8D-01, -5.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.360057 11 N s 192 -5.149522 9 C s
196 -4.428714 9 C s 174 3.918791 8 H s
155 -3.896300 7 N s 161 -3.756166 7 N py
195 -3.465638 9 C pz 157 -3.220596 7 N py
175 2.749563 8 H s 101 -2.498617 5 C s
Vector 175 Occ=0.000000D+00 E= 1.763110D+00
MO Center= -2.2D-01, -8.5D-01, 9.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.477216 6 N s 159 -4.398031 7 N s
10 -3.566613 1 O s 275 3.522401 13 H s
11 2.354635 1 O px 135 -2.100980 6 N pz
41 -2.065333 2 N s 37 1.965255 2 N s
174 1.911776 8 H s 83 -1.816761 4 H s
Vector 176 Occ=0.000000D+00 E= 1.783280D+00
MO Center= 1.0D+00, 7.2D-01, -1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.655208 7 N s 207 1.546744 9 C d 0
220 1.260861 10 O px 128 1.085280 6 N s
234 0.927538 10 O d 0 275 0.900128 13 H s
134 -0.833593 6 N py 10 -0.828993 1 O s
155 -0.818773 7 N s 41 -0.724942 2 N s
Vector 177 Occ=0.000000D+00 E= 1.836948D+00
MO Center= 9.3D-02, -1.5D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.509681 7 N s 128 4.429998 6 N s
103 -3.990018 5 C py 41 -3.907118 2 N s
37 -3.275440 2 N s 104 3.267396 5 C pz
159 3.221264 7 N s 174 2.865000 8 H s
265 2.433321 12 H s 275 2.426181 13 H s
Vector 178 Occ=0.000000D+00 E= 1.885273D+00
MO Center= -2.5D-01, -3.9D-01, 6.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.664565 5 C s 105 4.579702 5 C s
41 -4.143255 2 N s 83 -4.147592 4 H s
132 -4.023190 6 N s 159 3.588340 7 N s
250 -3.420266 11 N s 265 -3.291937 12 H s
128 -3.270276 6 N s 64 3.119004 3 O s
Vector 179 Occ=0.000000D+00 E= 1.896794D+00
MO Center= -9.9D-02, -5.7D-01, 4.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 4.563686 13 H s 10 -3.829203 1 O s
37 3.740315 2 N s 246 -3.550355 11 N s
174 -3.498068 8 H s 103 3.145876 5 C py
155 2.741364 7 N s 41 2.622315 2 N s
104 -2.575673 5 C pz 157 2.296942 7 N py
Vector 180 Occ=0.000000D+00 E= 1.941606D+00
MO Center= -3.9D-01, -6.2D-01, 9.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.385729 3 O s 83 -4.781837 4 H s
250 4.504091 11 N s 41 -4.168900 2 N s
39 -3.817196 2 N py 104 3.654986 5 C pz
10 -2.761056 1 O s 12 -2.550421 1 O py
265 2.534927 12 H s 102 -2.514148 5 C px
Vector 181 Occ=0.000000D+00 E= 2.015120D+00
MO Center= -3.8D-01, -1.0D+00, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.520490 1 O s 39 5.026263 2 N py
37 -4.458094 2 N s 83 -3.802634 4 H s
159 2.859812 7 N s 132 -2.835463 6 N s
103 -2.776651 5 C py 38 -2.748010 2 N px
67 2.649287 3 O pz 275 -2.430036 13 H s
Vector 182 Occ=0.000000D+00 E= 2.050777D+00
MO Center= -8.6D-01, -5.7D-01, 1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.373920 3 O s 37 -6.135143 2 N s
132 -4.768675 6 N s 41 4.313388 2 N s
159 3.843032 7 N s 40 -3.195357 2 N pz
128 -2.909038 6 N s 246 2.626449 11 N s
103 2.446241 5 C py 38 2.390611 2 N px
Vector 183 Occ=0.000000D+00 E= 2.138637D+00
MO Center= -1.2D-01, -6.5D-01, 5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.990866 2 N s 64 -3.710583 3 O s
41 -3.264501 2 N s 132 -3.211995 6 N s
159 3.065188 7 N s 101 -3.015501 5 C s
83 2.174635 4 H s 196 1.967799 9 C s
10 -1.860397 1 O s 12 -1.808898 1 O py
Vector 184 Occ=0.000000D+00 E= 2.186728D+00
MO Center= 1.7D-01, 4.4D-02, -2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.889545 2 N s 37 -4.434496 2 N s
64 3.193064 3 O s 196 -2.820490 9 C s
108 -2.443358 5 C pz 68 -2.369396 3 O s
105 1.940857 5 C s 107 1.862464 5 C py
206 -1.659133 9 C d -1 66 -1.650749 3 O py
Vector 185 Occ=0.000000D+00 E= 2.208306D+00
MO Center= -7.9D-02, -2.1D-01, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.425947 9 C s 41 -3.908971 2 N s
155 3.436887 7 N s 132 3.291201 6 N s
68 3.144953 3 O s 219 -3.103908 10 O s
37 2.878058 2 N s 105 -2.885028 5 C s
108 2.688066 5 C pz 159 -2.523581 7 N s
Vector 186 Occ=0.000000D+00 E= 2.283767D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.692735 10 O s 192 9.304045 9 C s
195 -4.960739 9 C pz 222 -4.650065 10 O pz
223 -4.627946 10 O s 159 -4.205160 7 N s
132 3.503900 6 N s 104 -3.218906 5 C pz
128 -3.051477 6 N s 193 2.664431 9 C px
Vector 187 Occ=0.000000D+00 E= 2.337723D+00
MO Center= -2.5D-01, -1.1D+00, 7.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.837413 2 N s 14 -2.488564 1 O s
192 2.393032 9 C s 43 -2.179680 2 N py
37 1.625080 2 N s 101 -1.462104 5 C s
132 1.375420 6 N s 107 1.319682 5 C py
159 -1.292001 7 N s 219 -1.206865 10 O s
Vector 188 Occ=0.000000D+00 E= 2.400884D+00
MO Center= 5.2D-01, 1.7D-01, -9.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.860010 1 O s 41 -1.848818 2 N s
43 1.470596 2 N py 189 -1.395141 9 C px
192 -1.277848 9 C s 276 1.081720 13 H s
159 -0.994483 7 N s 185 0.941741 9 C px
42 -0.934960 2 N px 250 0.908603 11 N s
Vector 189 Occ=0.000000D+00 E= 2.435759D+00
MO Center= -1.0D+00, -7.8D-01, 2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.343552 2 N s 68 -5.607677 3 O s
108 -4.400907 5 C pz 44 2.774632 2 N pz
196 -2.744085 9 C s 250 -2.357333 11 N s
104 -2.323115 5 C pz 39 2.036934 2 N py
106 1.962814 5 C px 10 1.879227 1 O s
Vector 190 Occ=0.000000D+00 E= 2.474265D+00
MO Center= -6.7D-03, -4.5D-01, 1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.072734 1 O s 43 1.743546 2 N py
42 -1.526619 2 N px 68 -1.303823 3 O s
98 -1.103591 5 C px 102 0.934053 5 C px
159 -0.919474 7 N s 106 0.911104 5 C px
189 0.848456 9 C px 275 -0.709565 13 H s
Vector 191 Occ=0.000000D+00 E= 2.602640D+00
MO Center= 4.1D-01, 6.1D-01, -9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.418362 12 H s 248 4.167266 11 N py
101 -3.996655 5 C s 105 -3.897487 5 C s
159 -3.776760 7 N s 132 3.714087 6 N s
174 -3.688824 8 H s 157 3.511101 7 N py
250 2.752828 11 N s 196 2.242921 9 C s
Vector 192 Occ=0.000000D+00 E= 2.772831D+00
MO Center= 2.6D-01, 9.3D-01, -8.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.899715 7 N s 132 -8.042862 6 N s
250 6.302196 11 N s 192 -5.769514 9 C s
246 4.837868 11 N s 174 4.499797 8 H s
157 -4.300345 7 N py 41 -3.331573 2 N s
248 3.164061 11 N py 101 -2.946949 5 C s
Vector 193 Occ=0.000000D+00 E= 2.838817D+00
MO Center= 3.9D-01, 3.2D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.745745 1 O s 101 0.677053 5 C s
200 0.665918 9 C d -2 43 0.656145 2 N py
68 -0.617409 3 O s 128 -0.579344 6 N s
155 0.520981 7 N s 42 -0.515751 2 N px
275 0.485297 13 H s 109 -0.476040 5 C d -2
Vector 194 Occ=0.000000D+00 E= 2.854217D+00
MO Center= 2.4D-01, 2.4D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.833778 7 N s 132 -2.697373 6 N s
246 2.223908 11 N s 192 -1.803172 9 C s
101 -1.142836 5 C s 135 1.123523 6 N pz
155 -1.070798 7 N s 10 -0.794125 1 O s
219 0.784052 10 O s 68 0.762634 3 O s
Vector 195 Occ=0.000000D+00 E= 2.882559D+00
MO Center= 5.3D-01, 4.3D-01, -1.0D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.903334 11 N s 246 -2.462379 11 N s
128 -2.421266 6 N s 155 2.321881 7 N s
192 2.243899 9 C s 105 -2.037182 5 C s
41 -1.981557 2 N s 219 -1.937970 10 O s
159 -1.827567 7 N s 265 1.702914 12 H s
Vector 196 Occ=0.000000D+00 E= 2.908879D+00
MO Center= 3.4D-01, 1.6D-01, -6.9D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.613118 9 C s 246 -1.238949 11 N s
101 -1.162424 5 C s 41 -1.044155 2 N s
219 -1.030072 10 O s 250 0.827751 11 N s
265 0.816427 12 H s 132 0.745525 6 N s
68 0.706913 3 O s 37 0.685138 2 N s
Vector 197 Occ=0.000000D+00 E= 2.941883D+00
MO Center= 2.6D-01, 7.7D-03, -4.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.051559 5 C s 128 -2.647353 6 N s
37 -2.388738 2 N s 155 2.094094 7 N s
246 -2.044849 11 N s 41 1.987815 2 N s
250 1.796506 11 N s 105 -1.697452 5 C s
223 -1.473807 10 O s 190 -1.334534 9 C py
Vector 198 Occ=0.000000D+00 E= 3.011155D+00
MO Center= 5.1D-01, 3.8D-01, -1.0D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.751036 2 N s 202 0.713422 9 C d 0
103 0.610892 5 C py 116 -0.609707 5 C d 0
128 -0.607661 6 N s 207 -0.534059 9 C d 0
155 0.522298 7 N s 275 0.499535 13 H s
114 0.473022 5 C d -2 10 -0.470581 1 O s
Vector 199 Occ=0.000000D+00 E= 3.016142D+00
MO Center= 2.9D-01, 6.2D-01, -7.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.896847 7 N s 128 -4.308077 6 N s
103 3.215928 5 C py 37 2.243299 2 N s
130 2.062380 6 N py 132 -1.954056 6 N s
190 -1.947404 9 C py 249 1.945566 11 N pz
99 1.831143 5 C py 40 -1.614322 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.084054D+00
MO Center= 4.9D-01, 4.0D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.167839 11 N s 159 1.982981 7 N s
157 -1.688164 7 N py 206 -1.576161 9 C d -1
194 -1.554997 9 C py 101 1.543305 5 C s
161 -1.425348 7 N py 41 1.291133 2 N s
198 -1.215979 9 C py 174 1.091344 8 H s
Vector 201 Occ=0.000000D+00 E= 3.112986D+00
MO Center= 1.6D-01, -5.0D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.112444 5 C s 128 -2.575116 6 N s
132 -2.441666 6 N s 37 2.421654 2 N s
41 -1.893843 2 N s 68 1.903287 3 O s
265 -1.847504 12 H s 103 1.669241 5 C py
99 1.555028 5 C py 250 -1.545848 11 N s
Vector 202 Occ=0.000000D+00 E= 3.131695D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.548723 5 C s 192 -4.491469 9 C s
159 -4.065439 7 N s 132 3.566205 6 N s
249 -2.921370 11 N pz 41 -1.844898 2 N s
246 -1.748040 11 N s 196 1.731109 9 C s
104 -1.682488 5 C pz 195 -1.690014 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.187017D+00
MO Center= 1.1D-02, 1.6D+00, -6.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.117373 7 N s 41 -0.915669 2 N s
132 -0.895416 6 N s 152 -0.880684 7 N px
14 0.751009 1 O s 148 0.725866 7 N px
154 -0.599782 7 N pz 43 0.546129 2 N py
105 0.501999 5 C s 177 -0.499754 8 H px
Vector 204 Occ=0.000000D+00 E= 3.214832D+00
MO Center= -6.8D-02, 9.0D-02, 7.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.131820 7 N s 246 -3.923146 11 N s
132 -3.408183 6 N s 101 3.196491 5 C s
41 -2.695946 2 N s 37 2.564001 2 N s
250 -2.494308 11 N s 104 -2.450246 5 C pz
248 -2.313405 11 N py 249 -1.811822 11 N pz
Vector 205 Occ=0.000000D+00 E= 3.249211D+00
MO Center= 3.0D-02, 4.1D-03, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 -4.189739 11 N py 132 -3.950875 6 N s
41 3.909458 2 N s 250 -3.895094 11 N s
101 2.916029 5 C s 37 -2.788194 2 N s
155 -2.790298 7 N s 105 2.746232 5 C s
195 2.745306 9 C pz 196 -2.464988 9 C s
Vector 206 Occ=0.000000D+00 E= 3.301185D+00
MO Center= 3.5D-01, 5.5D-03, -6.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.197008 11 N s 37 -3.668832 2 N s
219 -3.327966 10 O s 191 -2.246395 9 C pz
101 2.143969 5 C s 195 -1.962561 9 C pz
39 -1.870873 2 N py 104 1.829956 5 C pz
100 1.634201 5 C pz 248 1.316801 11 N py
Vector 207 Occ=0.000000D+00 E= 3.341328D+00
MO Center= 5.4D-01, -6.0D-01, -5.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.207738 11 N s 37 -1.305898 2 N s
248 1.303871 11 N py 41 -1.291339 2 N s
250 1.252188 11 N s 104 1.194275 5 C pz
159 1.144298 7 N s 219 -1.005987 10 O s
195 -0.938498 9 C pz 192 -0.841990 9 C s
Vector 208 Occ=0.000000D+00 E= 3.368993D+00
MO Center= -8.5D-01, -8.4D-01, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.663282 7 N s 132 -4.105146 6 N s
246 -2.039334 11 N s 135 1.797218 6 N pz
68 1.429948 3 O s 250 -1.361063 11 N s
195 1.313292 9 C pz 101 1.157625 5 C s
248 -1.154337 11 N py 105 1.116271 5 C s
Vector 209 Occ=0.000000D+00 E= 3.395808D+00
MO Center= -4.4D-01, -4.1D-01, 8.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.806237 7 N s 132 -4.295626 6 N s
41 -2.401124 2 N s 246 -1.817704 11 N s
135 1.794406 6 N pz 162 1.259643 7 N pz
101 1.221646 5 C s 134 -1.040888 6 N py
105 0.992974 5 C s 219 0.992426 10 O s
Vector 210 Occ=0.000000D+00 E= 3.430952D+00
MO Center= -6.1D-01, -7.1D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.491063 2 N s 246 2.020133 11 N s
161 1.347622 7 N py 175 -1.325626 8 H s
64 1.266789 3 O s 103 1.263916 5 C py
252 1.045469 11 N py 14 -1.036022 1 O s
101 -0.914970 5 C s 42 0.886792 2 N px
Vector 211 Occ=0.000000D+00 E= 3.437950D+00
MO Center= -3.0D-01, 9.6D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.869822 6 N px 135 0.814717 6 N pz
121 -0.651974 6 N px 42 0.615871 2 N px
159 0.594139 7 N s 127 0.568804 6 N pz
177 -0.531414 8 H px 160 -0.521872 7 N px
14 -0.479751 1 O s 34 0.469224 2 N px
Vector 212 Occ=0.000000D+00 E= 3.504355D+00
MO Center= 3.1D-01, 5.7D-01, -8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.399287 6 N s 159 -2.033751 7 N s
41 -1.838782 2 N s 192 1.844953 9 C s
175 -1.751785 8 H s 161 1.630176 7 N py
266 1.354268 12 H s 219 -1.330703 10 O s
157 1.219113 7 N py 252 1.153356 11 N py
Vector 213 Occ=0.000000D+00 E= 3.548223D+00
MO Center= -5.4D-01, -1.7D+00, 1.2D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.179569 5 C s 43 1.082464 2 N py
192 -1.039587 9 C s 250 0.947582 11 N s
278 0.902455 13 H px 248 0.727402 11 N py
14 0.723641 1 O s 246 0.726538 11 N s
134 0.686084 6 N py 84 0.583125 4 H s
Vector 214 Occ=0.000000D+00 E= 3.569588D+00
MO Center= -1.6D-03, -1.1D-01, -5.1D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.705782 7 N s 132 -2.183756 6 N s
249 1.743808 11 N pz 104 1.421297 5 C pz
219 1.280655 10 O s 115 -1.240710 5 C d -1
192 -1.212244 9 C s 266 1.196926 12 H s
247 -1.040361 11 N px 128 1.004694 6 N s
Vector 215 Occ=0.000000D+00 E= 3.575989D+00
MO Center= -1.3D-01, 6.3D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.226685 7 N s 250 -1.144904 11 N s
132 -0.772488 6 N s 152 -0.752612 7 N px
104 0.700193 5 C pz 128 0.673232 6 N s
156 0.660283 7 N px 105 0.651711 5 C s
37 -0.643996 2 N s 125 0.629291 6 N px
Vector 216 Occ=0.000000D+00 E= 3.631220D+00
MO Center= 5.7D-01, -3.9D-01, -8.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.456984 11 N s 37 -1.050780 2 N s
248 1.040816 11 N py 132 -0.967690 6 N s
246 0.943728 11 N s 159 0.921597 7 N s
192 -0.918257 9 C s 249 0.890549 11 N pz
243 -0.821083 11 N px 247 0.816325 11 N px
Vector 217 Occ=0.000000D+00 E= 3.639854D+00
MO Center= -3.0D-01, -7.0D-02, 5.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.584461 6 N s 159 -3.850178 7 N s
37 3.667927 2 N s 105 -2.920883 5 C s
101 -2.530246 5 C s 246 -2.414147 11 N s
196 2.374080 9 C s 192 2.126149 9 C s
104 -2.088272 5 C pz 41 2.008226 2 N s
Vector 218 Occ=0.000000D+00 E= 3.690418D+00
MO Center= 4.7D-02, -3.3D-01, 6.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.428692 5 C s 155 -2.686352 7 N s
192 2.492217 9 C s 266 -2.082101 12 H s
246 -1.735687 11 N s 128 1.615055 6 N s
37 -1.342180 2 N s 252 -1.265969 11 N py
158 -1.142502 7 N pz 248 -1.108756 11 N py
Vector 219 Occ=0.000000D+00 E= 3.723428D+00
MO Center= -5.0D-01, -1.5D+00, 1.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.550762 7 N s 132 -2.050775 6 N s
276 -1.957835 13 H s 246 1.502192 11 N s
196 -1.407268 9 C s 39 -1.353871 2 N py
192 -1.306703 9 C s 105 1.265686 5 C s
84 -1.240509 4 H s 155 1.140792 7 N s
Vector 220 Occ=0.000000D+00 E= 3.740472D+00
MO Center= -3.0D-01, -6.7D-02, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.655112 2 N s 159 -4.383968 7 N s
101 -4.304817 5 C s 105 -3.361829 5 C s
196 3.077742 9 C s 104 -3.005672 5 C pz
132 2.815970 6 N s 41 2.390761 2 N s
246 -2.057582 11 N s 102 1.735014 5 C px
Vector 221 Occ=0.000000D+00 E= 3.759321D+00
MO Center= -8.3D-01, -2.8D-01, 1.7D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.298795 5 C s 246 -3.291630 11 N s
192 2.910187 9 C s 84 -2.474183 4 H s
155 -2.453474 7 N s 68 2.161005 3 O s
159 1.662999 7 N s 157 1.577325 7 N py
195 1.522236 9 C pz 41 -1.475240 2 N s
Vector 222 Occ=0.000000D+00 E= 3.831770D+00
MO Center= 7.7D-01, -6.0D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.810635 9 C s 159 -4.831914 7 N s
132 4.331419 6 N s 196 2.489826 9 C s
105 -2.139485 5 C s 248 -1.989347 11 N py
249 1.936392 11 N pz 128 -1.859572 6 N s
103 1.607798 5 C py 161 1.597589 7 N py
Vector 223 Occ=0.000000D+00 E= 3.847174D+00
MO Center= 1.5D-01, 1.0D+00, -6.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.583360 5 C s 192 4.606892 9 C s
159 3.237518 7 N s 246 -2.914791 11 N s
132 -2.847349 6 N s 250 -2.511427 11 N s
105 2.236138 5 C s 158 2.108646 7 N pz
249 -1.976976 11 N pz 248 -1.896003 11 N py
Vector 224 Occ=0.000000D+00 E= 3.911903D+00
MO Center= -4.3D-01, -3.4D-01, 9.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.171925 6 N s 159 -4.330432 7 N s
128 1.978198 6 N s 246 -1.982809 11 N s
155 -1.909110 7 N s 192 1.779740 9 C s
250 -1.754982 11 N s 158 -1.570504 7 N pz
10 -1.534074 1 O s 35 -1.496206 2 N py
Vector 225 Occ=0.000000D+00 E= 4.093404D+00
MO Center= -2.7D-01, 1.6D-01, 4.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.377837 6 N s 155 -2.393094 7 N s
159 1.536774 7 N s 246 -1.489799 11 N s
158 -1.478762 7 N pz 101 -1.458021 5 C s
103 -1.364986 5 C py 131 -1.203827 6 N pz
36 -1.101874 2 N pz 126 -1.086317 6 N py
Vector 226 Occ=0.000000D+00 E= 4.279817D+00
MO Center= -3.6D-01, 1.4D-01, 5.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.498480 6 N s 159 4.551360 7 N s
155 -3.784083 7 N s 132 -3.538990 6 N s
41 2.135755 2 N s 68 -1.965469 3 O s
158 -1.902329 7 N pz 37 -1.737441 2 N s
131 -1.512592 6 N pz 192 1.519434 9 C s
Vector 227 Occ=0.000000D+00 E= 4.321784D+00
MO Center= -1.2D-01, 1.4D+00, -4.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 0.685583 9 C s 165 0.669413 7 N d 0
155 -0.618819 7 N s 128 0.562762 6 N s
132 -0.528573 6 N s 138 -0.496050 6 N d 0
159 0.456389 7 N s 170 -0.456050 7 N d 0
139 0.398833 6 N d 1 167 -0.400120 7 N d 2
Vector 228 Occ=0.000000D+00 E= 4.331689D+00
MO Center= 3.4D-01, 1.1D+00, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.798498 6 N s 159 -3.531880 7 N s
192 -2.684615 9 C s 155 2.600456 7 N s
196 2.109074 9 C s 105 -2.044555 5 C s
219 2.042842 10 O s 128 -1.781941 6 N s
174 -1.566247 8 H s 191 1.219067 9 C pz
Vector 229 Occ=0.000000D+00 E= 4.363352D+00
MO Center= -1.3D-01, 5.2D-01, 5.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.386249 5 C s 37 -3.952535 2 N s
155 2.101987 7 N s 128 -1.817512 6 N s
159 -1.592399 7 N s 103 -1.519982 5 C py
158 1.411142 7 N pz 246 -1.383939 11 N s
40 1.341392 2 N pz 131 1.142292 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414802D+00
MO Center= -2.7D-01, 8.1D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.512414 6 N d -2 159 -0.455443 7 N s
163 0.437382 7 N d -2 137 0.400594 6 N d -1
275 -0.397963 13 H s 41 0.393238 2 N s
47 0.393732 2 N d 0 140 -0.390434 6 N d 2
141 -0.353642 6 N d -2 247 0.352065 11 N px
Vector 231 Occ=0.000000D+00 E= 4.448065D+00
MO Center= 6.5D-02, -1.3D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 -0.572499 11 N d 0 159 0.540698 7 N s
14 -0.480769 1 O s 49 0.400647 2 N d 2
261 0.400528 11 N d 0 257 0.391447 11 N d 1
102 -0.368924 5 C px 192 0.369226 9 C s
249 0.356651 11 N pz 54 -0.344492 2 N d 2
Vector 232 Occ=0.000000D+00 E= 4.480262D+00
MO Center= -2.8D-01, -5.2D-02, 5.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.769771 1 O s 45 -0.665797 2 N d -2
50 0.662881 2 N d -2 39 0.589066 2 N py
64 -0.486860 3 O s 192 -0.474495 9 C s
12 0.445351 1 O py 155 0.378686 7 N s
41 0.369940 2 N s 48 -0.344802 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.522940D+00
MO Center= -3.7D-01, 1.1D-01, 5.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.002598 6 N s 101 -1.094493 5 C s
103 -1.035676 5 C py 155 -0.878359 7 N s
129 0.583921 6 N px 65 -0.561206 3 O px
159 0.545013 7 N s 170 -0.495815 7 N d 0
61 0.477542 3 O px 134 -0.474281 6 N py
Vector 234 Occ=0.000000D+00 E= 4.542624D+00
MO Center= -1.2D-02, 3.8D-01, -5.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.250363 5 C s 128 -4.626083 6 N s
155 1.876828 7 N s 103 1.473030 5 C py
37 -1.465489 2 N s 105 1.235012 5 C s
246 -1.221022 11 N s 252 -1.154418 11 N py
131 1.053312 6 N pz 130 1.018315 6 N py
Vector 235 Occ=0.000000D+00 E= 4.562254D+00
MO Center= -5.6D-01, 3.4D-01, 7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.847293 5 C s 128 -2.952000 6 N s
155 1.440140 7 N s 37 -1.389803 2 N s
105 1.200498 5 C s 246 -1.115296 11 N s
61 0.947672 3 O px 158 0.884949 7 N pz
129 -0.771897 6 N px 57 -0.760527 3 O px
Vector 236 Occ=0.000000D+00 E= 4.579681D+00
MO Center= -3.1D-02, 5.3D-01, -9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.048455 5 C s 37 -1.343833 2 N s
246 -1.335518 11 N s 128 -1.236956 6 N s
14 -1.118002 1 O s 105 1.097858 5 C s
41 0.991329 2 N s 43 -0.792354 2 N py
192 0.773493 9 C s 196 -0.698303 9 C s
Vector 237 Occ=0.000000D+00 E= 4.589432D+00
MO Center= -2.6D-01, -7.9D-01, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.778177 5 C s 37 -2.207497 2 N s
246 -1.877996 11 N s 159 -1.702282 7 N s
105 1.636458 5 C s 128 -1.108673 6 N s
132 1.079610 6 N s 14 -1.051099 1 O s
9 -1.007337 1 O pz 44 1.000332 2 N pz
Vector 238 Occ=0.000000D+00 E= 4.633903D+00
MO Center= 4.7D-01, 6.2D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.175148 7 N s 132 2.961143 6 N s
159 -2.682475 7 N s 246 -2.291701 11 N s
128 -1.843708 6 N s 131 1.720713 6 N pz
134 1.573795 6 N py 130 -1.555503 6 N py
158 1.554683 7 N pz 135 -1.412859 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.651249D+00
MO Center= 6.7D-01, 2.7D-01, -1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.678870 6 N s 159 -1.412479 7 N s
41 -0.947503 2 N s 216 0.875130 10 O px
135 -0.708851 6 N pz 212 -0.700182 10 O px
220 -0.640701 10 O px 103 -0.554779 5 C py
218 0.520058 10 O pz 259 0.507049 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.679162D+00
MO Center= 1.1D-01, 2.6D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.729144 6 N s 155 -0.698987 7 N s
37 -0.595921 2 N s 41 -0.575351 2 N s
101 0.567681 5 C s 141 -0.530303 6 N d -2
114 -0.501551 5 C d -2 103 -0.475351 5 C py
136 0.469073 6 N d -2 256 0.448762 11 N d 0
Vector 241 Occ=0.000000D+00 E= 4.698070D+00
MO Center= -2.6D-01, 9.6D-01, 3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.199005 6 N s 159 -5.295222 7 N s
37 -2.272861 2 N s 192 2.059937 9 C s
155 -1.821616 7 N s 130 -1.553655 6 N py
103 -1.454044 5 C py 162 -1.427478 7 N pz
104 1.307562 5 C pz 135 -1.300722 6 N pz
Vector 242 Occ=0.000000D+00 E= 4.729416D+00
MO Center= 6.1D-01, 2.0D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.809676 10 O px 101 -0.672790 5 C s
212 -0.640592 10 O px 155 -0.597671 7 N s
116 -0.524954 5 C d 0 259 -0.515115 11 N d -2
218 0.486262 10 O pz 263 0.487713 11 N d 2
168 0.473113 7 N d -2 50 0.450390 2 N d -2
Vector 243 Occ=0.000000D+00 E= 4.775141D+00
MO Center= -2.7D-01, -3.3D-01, 6.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.715882 5 C s 159 -1.549005 7 N s
105 1.052433 5 C s 132 1.026450 6 N s
68 -0.986286 3 O s 104 -0.917000 5 C pz
135 -0.913598 6 N pz 155 0.871241 7 N s
246 -0.858510 11 N s 70 0.802454 3 O py
Vector 244 Occ=0.000000D+00 E= 4.810106D+00
MO Center= 1.6D-01, 8.4D-01, -6.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.009468 7 N s 105 -2.447462 5 C s
192 -1.987340 9 C s 104 -1.562632 5 C pz
128 -1.471380 6 N s 37 1.411645 2 N s
196 1.367736 9 C s 250 1.247563 11 N s
195 -1.183552 9 C pz 101 -1.148717 5 C s
Vector 245 Occ=0.000000D+00 E= 4.832395D+00
MO Center= 4.2D-01, -6.3D-02, -6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.358558 5 C s 41 2.195856 2 N s
37 1.914418 2 N s 128 1.861581 6 N s
132 -1.785836 6 N s 155 -1.469941 7 N s
104 -1.459439 5 C pz 40 -1.232710 2 N pz
103 1.064857 5 C py 260 -1.049668 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.877614D+00
MO Center= 3.2D-01, -4.3D-01, -3.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.598522 7 N s 101 2.194417 5 C s
246 -1.748760 11 N s 132 -1.392682 6 N s
64 1.176658 3 O s 196 1.091417 9 C s
104 -1.042049 5 C pz 155 -1.025239 7 N s
135 0.996434 6 N pz 10 0.857495 1 O s
Vector 247 Occ=0.000000D+00 E= 4.912182D+00
MO Center= -1.4D-01, 4.8D-02, 2.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.493143 2 N s 103 1.186908 5 C py
101 -1.144930 5 C s 266 -0.973899 12 H s
64 0.958337 3 O s 68 -0.946476 3 O s
99 0.935387 5 C py 132 -0.937078 6 N s
104 -0.925588 5 C pz 252 -0.917821 11 N py
Vector 248 Occ=0.000000D+00 E= 4.993680D+00
MO Center= -1.6D-01, 6.3D-01, 5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.229712 7 N s 132 5.941533 6 N s
135 -2.407728 6 N pz 131 2.103176 6 N pz
158 2.027422 7 N pz 246 1.947988 11 N s
128 -1.934895 6 N s 155 1.635244 7 N s
162 -1.641433 7 N pz 194 1.578193 9 C py
Vector 249 Occ=0.000000D+00 E= 5.018571D+00
MO Center= -1.6D-01, -8.8D-01, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.835405 6 N s 10 -1.572089 1 O s
130 -1.322660 6 N py 103 -1.269291 5 C py
14 1.186568 1 O s 118 1.162941 5 C d 2
101 -1.151480 5 C s 246 1.085417 11 N s
51 1.037017 2 N d -1 116 0.905372 5 C d 0
Vector 250 Occ=0.000000D+00 E= 5.066619D+00
MO Center= 7.7D-02, 2.7D-01, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.918974 7 N s 104 -2.219747 5 C pz
265 -2.044430 12 H s 37 1.910592 2 N s
128 -1.857500 6 N s 41 1.678006 2 N s
105 1.602789 5 C s 250 -1.608097 11 N s
175 -1.400011 8 H s 161 1.390124 7 N py
Vector 251 Occ=0.000000D+00 E= 5.145060D+00
MO Center= 5.7D-01, 5.9D-01, -1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.214898 7 N s 194 -1.864855 9 C py
250 -1.725304 11 N s 132 -1.699529 6 N s
157 -1.611421 7 N py 174 1.548536 8 H s
206 -1.459147 9 C d -1 244 -1.281153 11 N py
248 -1.214602 11 N py 265 -1.203696 12 H s
Vector 252 Occ=0.000000D+00 E= 5.215811D+00
MO Center= -5.8D-01, -7.8D-01, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.838501 7 N s 132 -3.936591 6 N s
135 1.787442 6 N pz 64 1.573010 3 O s
10 1.128031 1 O s 162 1.112658 7 N pz
36 -1.081094 2 N pz 134 -1.072384 6 N py
62 -1.028452 3 O py 265 -0.872960 12 H s
Vector 253 Occ=0.000000D+00 E= 5.332408D+00
MO Center= -9.2D-03, -1.6D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.214172 2 N s 155 2.005221 7 N s
192 -1.748295 9 C s 14 -1.720692 1 O s
101 -1.691584 5 C s 10 1.668051 1 O s
104 -1.529947 5 C pz 41 1.498980 2 N s
64 -1.328257 3 O s 68 1.331200 3 O s
Vector 254 Occ=0.000000D+00 E= 5.424556D+00
MO Center= 9.8D-02, 5.4D-01, -4.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.812495 7 N s 265 2.693168 12 H s
174 -2.560597 8 H s 250 2.253549 11 N s
128 -2.201383 6 N s 249 1.533747 11 N pz
248 1.494346 11 N py 172 -1.470338 7 N d 2
247 -1.359813 11 N px 14 1.340158 1 O s
Vector 255 Occ=0.000000D+00 E= 5.562458D+00
MO Center= 2.2D-01, -4.2D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.537846 7 N s 132 -4.898051 6 N s
246 4.799914 11 N s 68 -2.380456 3 O s
196 -1.847508 9 C s 161 -1.702470 7 N py
192 -1.650136 9 C s 14 1.552694 1 O s
155 -1.372887 7 N s 104 1.351365 5 C pz
Vector 256 Occ=0.000000D+00 E= 5.598159D+00
MO Center= -1.7D-01, 6.6D-01, 2.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.216053 6 N s 246 -1.972083 11 N s
103 -1.406884 5 C py 159 -1.273081 7 N s
14 -1.188673 1 O s 64 -1.089540 3 O s
154 -1.065414 7 N pz 192 1.053366 9 C s
127 -0.966253 6 N pz 153 0.966009 7 N py
Vector 257 Occ=0.000000D+00 E= 5.750494D+00
MO Center= 3.8D-01, -4.6D-01, -3.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.693115 6 N s 159 -3.654494 7 N s
219 -3.668500 10 O s 192 2.778708 9 C s
41 -2.256852 2 N s 196 1.977166 9 C s
191 -1.641719 9 C pz 195 -1.425655 9 C pz
105 -1.344751 5 C s 8 -1.321071 1 O py
Vector 258 Occ=0.000000D+00 E= 5.828250D+00
MO Center= 6.2D-01, -6.3D-02, -9.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.885064 10 O s 159 3.481802 7 N s
192 -3.436439 9 C s 132 -3.252648 6 N s
196 -2.763252 9 C s 105 2.660922 5 C s
191 2.347391 9 C pz 195 1.824626 9 C pz
104 1.744358 5 C pz 218 1.648217 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.927975D+00
MO Center= -8.6D-01, -3.6D-01, 1.6D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.130773 6 N s 41 2.115500 2 N s
104 -1.801298 5 C pz 63 -1.724199 3 O pz
37 1.593917 2 N s 40 -1.546087 2 N pz
36 -1.489807 2 N pz 219 -1.296894 10 O s
103 1.238962 5 C py 100 -1.182908 5 C pz
Vector 260 Occ=0.000000D+00 E= 6.402040D+00
MO Center= -8.0D-01, -4.8D-01, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.134133 5 C s 37 -0.869568 2 N s
105 0.856931 5 C s 196 -0.727363 9 C s
72 0.658209 3 O d -2 76 -0.614751 3 O d 2
41 -0.509843 2 N s 128 -0.464516 6 N s
39 -0.421905 2 N py 14 0.416541 1 O s
Vector 261 Occ=0.000000D+00 E= 6.417345D+00
MO Center= 1.1D+00, 6.9D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.828439 10 O d -2 228 0.532662 10 O d -1
232 -0.443230 10 O d -2 231 -0.417846 10 O d 2
101 -0.409641 5 C s 233 -0.286218 10 O d -1
37 0.281490 2 N s 105 -0.257117 5 C s
159 0.245978 7 N s 72 -0.236311 3 O d -2
Vector 262 Occ=0.000000D+00 E= 6.443511D+00
MO Center= -5.1D-01, -1.2D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.079595 5 C s 132 0.863322 6 N s
21 0.824587 1 O d 1 41 -0.608386 2 N s
103 -0.595037 5 C py 40 0.583414 2 N pz
246 -0.572042 11 N s 159 -0.536175 7 N s
26 -0.500621 1 O d 1 39 0.501910 2 N py
Vector 263 Occ=0.000000D+00 E= 6.474764D+00
MO Center= 1.2D+00, 7.4D-01, -2.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.571940 9 C s 195 -1.447184 9 C pz
105 -1.349864 5 C s 219 -1.337609 10 O s
155 1.128883 7 N s 246 0.997047 11 N s
231 0.875246 10 O d 2 108 0.807349 5 C pz
41 -0.790369 2 N s 193 0.777977 9 C px
Vector 264 Occ=0.000000D+00 E= 6.489431D+00
MO Center= -5.9D-01, -9.3D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.190785 2 N s 101 -1.166920 5 C s
105 -0.879576 5 C s 37 0.814214 2 N s
159 -0.785419 7 N s 155 0.728556 7 N s
21 -0.697835 1 O d 1 38 0.664722 2 N px
40 -0.653277 2 N pz 103 0.612046 5 C py
Vector 265 Occ=0.000000D+00 E= 6.513829D+00
MO Center= -3.0D-01, -1.6D+00, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.028456 11 N s 19 0.916254 1 O d -1
250 0.838257 11 N s 192 -0.766403 9 C s
132 -0.644937 6 N s 24 -0.612588 1 O d -1
37 -0.517862 2 N s 76 0.498000 3 O d 2
248 0.499115 11 N py 196 -0.430267 9 C s
Vector 266 Occ=0.000000D+00 E= 6.599956D+00
MO Center= -2.5D-01, -1.7D+00, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.365245 1 O s 101 1.209147 5 C s
159 1.187984 7 N s 14 1.096284 1 O s
105 0.989812 5 C s 11 -0.929482 1 O px
132 -0.919719 6 N s 250 -0.889366 11 N s
64 -0.849085 3 O s 246 -0.842434 11 N s
Vector 267 Occ=0.000000D+00 E= 6.682481D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.892741 10 O d 0 234 -0.689267 10 O d 0
230 -0.549555 10 O d 1 220 -0.497990 10 O px
207 -0.453871 9 C d 0 231 -0.438164 10 O d 2
235 0.422662 10 O d 1 159 -0.364295 7 N s
236 0.336399 10 O d 2 222 -0.333372 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.734969D+00
MO Center= -7.1D-01, -1.0D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.000046 3 O s 68 1.587869 3 O s
159 -1.363271 7 N s 66 -1.311218 3 O py
40 -1.291914 2 N pz 83 -1.275890 4 H s
37 -1.214880 2 N s 132 0.819799 6 N s
10 0.771210 1 O s 103 0.729661 5 C py
Vector 269 Occ=0.000000D+00 E= 6.757401D+00
MO Center= -1.1D-01, -1.9D+00, 1.4D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.176545 2 N s 10 -2.603932 1 O s
14 -1.727302 1 O s 275 1.136349 13 H s
196 1.115363 9 C s 39 -1.019977 2 N py
11 0.980253 1 O px 192 0.886153 9 C s
20 -0.809349 1 O d 0 105 -0.804457 5 C s
Vector 270 Occ=0.000000D+00 E= 6.815074D+00
MO Center= -1.2D+00, -3.7D-01, 2.2D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.482176 3 O s 68 -2.462715 3 O s
37 2.259888 2 N s 14 1.936382 1 O s
39 1.629814 2 N py 43 1.352085 2 N py
38 -1.038609 2 N px 104 -1.043227 5 C pz
42 -0.966551 2 N px 40 0.867038 2 N pz
Vector 271 Occ=0.000000D+00 E= 6.857373D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.528902 9 C s 219 -2.564828 10 O s
132 2.263364 6 N s 159 -2.082819 7 N s
223 -1.707771 10 O s 222 -1.510006 10 O pz
196 1.211992 9 C s 246 -1.032353 11 N s
250 -1.028732 11 N s 230 0.901584 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.902900D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.312066 9 C d -1 221 1.077001 10 O py
228 -0.977834 10 O d -1 233 0.955574 10 O d -1
246 0.815494 11 N s 248 0.814250 11 N py
205 -0.648485 9 C d -2 192 -0.588259 9 C s
157 0.517054 7 N py 155 -0.513258 7 N s
Vector 273 Occ=0.000000D+00 E= 6.998941D+00
MO Center= -8.1D-01, -8.9D-01, 1.9D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.415789 3 O s 14 -2.054956 1 O s
83 1.989629 4 H s 67 -1.798560 3 O pz
39 -1.660265 2 N py 12 -1.484570 1 O py
43 -1.324305 2 N py 64 -1.107669 3 O s
38 1.089575 2 N px 37 1.052450 2 N s
Vector 274 Occ=0.000000D+00 E= 7.029077D+00
MO Center= -4.8D-01, -1.4D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.795532 2 N s 275 -1.565359 13 H s
12 -1.265850 1 O py 10 1.106056 1 O s
14 -1.067439 1 O s 159 1.056548 7 N s
67 0.999202 3 O pz 83 -0.920207 4 H s
23 0.871915 1 O d -2 18 -0.859709 1 O d -2
Vector 275 Occ=0.000000D+00 E= 2.352630D+01
MO Center= 5.1D-02, 2.3D-02, -1.2D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.055786 5 C s 92 -1.858125 5 C s
101 -1.673447 5 C s 246 1.246645 11 N s
192 -1.162395 9 C s 37 1.087718 2 N s
184 0.934481 9 C s 97 -0.878822 5 C s
183 -0.844816 9 C s 219 0.813352 10 O s
Vector 276 Occ=0.000000D+00 E= 2.373175D+01
MO Center= 6.8D-01, 5.1D-01, -1.4D+00, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.077111 9 C s 183 -1.862276 9 C s
219 1.761698 10 O s 192 -1.291145 9 C s
196 1.098460 9 C s 188 -1.077695 9 C s
105 -1.024083 5 C s 93 -0.945247 5 C s
195 0.928562 9 C pz 92 0.847043 5 C s
Vector 277 Occ=0.000000D+00 E= 3.499005D+01
MO Center= -2.0D-01, 6.2D-01, 8.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.500305 5 C s 147 -1.364114 7 N s
29 -1.326328 2 N s 146 1.283536 7 N s
28 1.244944 2 N s 120 -1.129387 6 N s
119 1.063210 6 N s 250 -0.842923 11 N s
128 -0.830007 6 N s 192 0.788281 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516630D+01
MO Center= -2.8D-01, 1.7D-01, 4.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.759469 2 N s 28 1.642674 2 N s
147 1.336995 7 N s 146 -1.251368 7 N s
192 -0.688488 9 C s 104 0.634954 5 C pz
250 0.619303 11 N s 41 -0.587770 2 N s
120 0.580994 6 N s 37 -0.554625 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520431D+01
MO Center= 6.2D-02, 5.9D-01, -3.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.389432 11 N s 120 1.332075 6 N s
237 -1.301848 11 N s 119 -1.246241 6 N s
147 -1.094117 7 N s 146 1.023064 7 N s
128 0.866180 6 N s 159 0.784996 7 N s
103 -0.714069 5 C py 29 -0.614530 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528952D+01
MO Center= 1.8D-01, 3.2D-01, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.716370 11 N s 237 1.603997 11 N s
120 1.374386 6 N s 119 -1.282489 6 N s
246 -1.026435 11 N s 128 0.927830 6 N s
147 -0.644831 7 N s 195 0.632227 9 C pz
103 -0.602999 5 C py 146 0.601459 7 N s
Vector 281 Occ=0.000000D+00 E= 4.952739D+01
MO Center= -1.9D-01, -1.8D+00, 1.5D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.165651 1 O s 1 2.071538 1 O s
41 -1.990302 2 N s 14 1.141592 1 O s
56 -0.912092 3 O s 55 0.872577 3 O s
10 -0.806721 1 O s 68 0.646535 3 O s
108 0.434973 5 C pz 37 0.425718 2 N s
Vector 282 Occ=0.000000D+00 E= 4.956336D+01
MO Center= -1.0D+00, -5.4D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.151638 3 O s 55 2.056580 3 O s
68 1.386081 3 O s 64 -0.994928 3 O s
41 -0.922705 2 N s 2 0.907561 1 O s
1 -0.867342 1 O s 14 -0.628370 1 O s
43 -0.575302 2 N py 44 -0.563419 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967657D+01
MO Center= 1.4D+00, 8.1D-01, -2.6D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.336725 10 O s 210 2.232192 10 O s
195 -0.755299 9 C pz 219 -0.706773 10 O s
128 -0.517368 6 N s 223 -0.459233 10 O s
105 -0.435981 5 C s 215 0.424050 10 O s
193 0.411490 9 C px 155 0.397172 7 N s
center of mass
--------------
x = 0.10108950 y = 0.04765249 z = -0.09778019
moments of inertia (a.u.)
------------------
1757.411390427235 -103.253205320999 516.798155884597
-103.253205320999 1394.246489690162 493.143881388768
516.798155884597 493.143881388768 925.174161081438
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.717449 -3.224708 -3.224708 5.731967
1 0 1 0 -0.778222 -0.885932 -0.885932 0.993642
1 0 0 1 1.080882 2.714448 2.714448 -4.348014
2 2 0 0 -29.904419 -88.461097 -88.461097 147.017774
2 1 1 0 4.193986 -25.488699 -25.488699 55.171383
2 1 0 1 -8.041492 130.907047 130.907047 -269.855586
2 0 2 0 -9.576658 -181.304960 -181.304960 353.033262
2 0 1 1 -13.180589 124.208553 124.208553 -261.597695
2 0 0 2 -15.471028 -298.310986 -298.310986 581.150944
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 18.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O 0.006033 -3.917416 2.513946 0.005142 -0.003036 0.000518
2 N -0.946178 -1.569109 2.330949 -0.004382 0.003299 0.000822
3 O -2.338853 -0.551030 4.155447 0.005733 -0.004256 0.002670
4 H -2.472230 -1.689922 5.610745 -0.004194 0.001763 -0.001011
5 C -0.217069 -0.193498 0.393477 -0.000851 -0.004287 -0.000034
6 N -0.808866 2.424621 0.309552 -0.000369 0.000931 -0.001992
7 N 0.176027 3.232792 -1.657745 0.000552 0.006526 -0.003113
8 H 0.039292 5.111194 -2.159752 0.001159 -0.001288 -0.000423
9 C 1.587683 1.212930 -3.182544 0.002577 -0.003083 0.000702
10 O 2.646493 1.567653 -5.074361 -0.002738 0.001761 0.002657
11 N 1.136086 -0.888769 -1.641414 -0.001986 0.001973 -0.001313
12 H 1.918993 -2.610676 -2.005236 0.000887 -0.000723 -0.000132
13 H -1.386626 -5.123955 2.790980 -0.001531 0.000420 0.000648
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.10 |
----------------------------------------
| WALL | 0.03 | 28.15 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -522.55496672 -5.3D-04 0.00386 0.00136 0.04790 0.19721 2664.6
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34444 0.00386
2 Stretch 1 13 0.98603 0.00097
3 Stretch 2 3 1.32873 -0.00066
4 Stretch 2 5 1.31527 0.00362
5 Stretch 3 4 0.98044 -0.00158
6 Stretch 5 6 1.42110 0.00375
7 Stretch 5 11 1.34449 0.00010
8 Stretch 6 7 1.24029 0.00177
9 Stretch 7 8 1.03143 -0.00121
10 Stretch 7 9 1.53348 -0.00043
11 Stretch 9 10 1.16249 -0.00332
12 Stretch 9 11 1.39969 0.00072
13 Stretch 11 12 1.01930 0.00103
14 Bend 1 2 3 122.02614 -0.00060
15 Bend 1 2 5 117.24291 -0.00011
16 Bend 2 1 13 109.21361 -0.00129
17 Bend 2 3 4 111.18822 0.00302
18 Bend 2 5 6 119.95292 0.00154
19 Bend 2 5 11 128.98371 0.00039
20 Bend 3 2 5 120.31192 0.00068
21 Bend 5 6 7 105.65188 0.00033
22 Bend 5 11 9 109.88576 0.00072
23 Bend 5 11 12 127.76146 -0.00026
24 Bend 6 5 11 111.04642 -0.00194
25 Bend 6 7 8 121.26536 0.00126
26 Bend 6 7 9 113.95482 -0.00127
27 Bend 7 9 10 125.12578 -0.00252
28 Bend 7 9 11 99.44428 0.00214
29 Bend 8 7 9 124.77660 0.00001
30 Bend 9 11 12 122.06374 -0.00050
31 Bend 10 9 11 135.42729 0.00038
32 Torsion 1 2 3 4 2.96624 -0.00156
33 Torsion 1 2 5 6 -169.49256 0.00035
34 Torsion 1 2 5 11 8.86680 0.00006
35 Torsion 2 5 6 7 177.79849 -0.00054
36 Torsion 2 5 11 9 -177.11583 0.00056
37 Torsion 2 5 11 12 -3.25859 0.00014
38 Torsion 3 2 1 13 57.12586 -0.00015
39 Torsion 3 2 5 6 3.22810 0.00006
40 Torsion 3 2 5 11 -178.41254 -0.00023
41 Torsion 4 3 2 5 -169.39803 -0.00129
42 Torsion 5 2 1 13 -130.28717 -0.00035
43 Torsion 5 6 7 8 -179.36093 0.00024
44 Torsion 5 6 7 9 0.01597 0.00018
45 Torsion 5 11 9 7 -1.20102 -0.00026
46 Torsion 5 11 9 10 179.39814 -0.00008
47 Torsion 6 5 11 9 1.36108 0.00033
48 Torsion 6 5 11 12 175.21832 -0.00009
49 Torsion 6 7 9 10 -179.78031 -0.00012
50 Torsion 6 7 9 11 0.73381 0.00002
51 Torsion 7 6 5 11 -0.83510 -0.00032
52 Torsion 7 9 11 12 -175.47206 0.00012
53 Torsion 8 7 9 10 -0.42874 -0.00017
54 Torsion 8 7 9 11 -179.91462 -0.00003
55 Torsion 10 9 11 12 5.12710 0.00030
Restricting large step in mode 1 eval= 8.3D-04 step=-4.8D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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 18.0 434
N 0.65 49 16.0 434
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2666.6
Time prior to 1st pass: 2666.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5537099913 -9.91D+02 1.42D-03 1.17D-02 2679.8
d= 0,ls=0.0,diis 2 -522.5555831478 -1.87D-03 9.51D-05 2.25D-04 2693.3
d= 0,ls=0.0,diis 3 -522.5555649601 1.82D-05 4.55D-05 4.71D-04 2706.4
d= 0,ls=0.0,diis 4 -522.5556085566 -4.36D-05 1.61D-05 4.12D-05 2719.9
d= 0,ls=0.0,diis 5 -522.5556111875 -2.63D-06 8.91D-06 1.51D-05 2733.3
d= 0,ls=0.0,diis 6 -522.5556128928 -1.71D-06 2.61D-06 7.47D-07 2746.8
d= 0,ls=0.0,diis 7 -522.5556129720 -7.93D-08 1.01D-06 1.37D-07 2760.0
Total DFT energy = -522.555612972034
One electron energy = -1614.472188151306
Coulomb energy = 688.408904047792
Exchange-Corr. energy = -65.091645913214
Nuclear repulsion energy = 468.599317044695
Numeric. integr. density = 65.999995858188
Total iterative time = 93.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962981D+01
MO Center= -2.0D-03, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551333 1 O s 2 0.469657 1 O s
14 0.028278 1 O s 41 -0.028044 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962439D+01
MO Center= -1.3D+00, -3.1D-01, 2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551331 3 O s 56 0.469640 3 O s
68 0.032077 3 O s 41 -0.030715 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953539D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495685D+01
MO Center= -5.0D-01, -8.3D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557514 2 N s 29 0.465560 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487253D+01
MO Center= 9.5D-02, 1.7D+00, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557305 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485266D+01
MO Center= -4.2D-01, 1.3D+00, 1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557323 6 N s 120 0.465691 6 N s
128 -0.031571 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479866D+01
MO Center= 6.1D-01, -4.7D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557361 11 N s 238 0.465522 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075010D+01
MO Center= -9.9D-02, -9.9D-02, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563017 5 C s 93 0.462930 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073194D+01
MO Center= 8.5D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462867 9 C s
Vector 10 Occ=2.000000D+00 E=-1.635584D+00
MO Center= -5.6D-01, -1.0D+00, 1.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362415 2 N s 6 0.277196 1 O s
60 0.273380 3 O s 41 0.250360 2 N s
10 0.212340 1 O s 64 0.212275 3 O s
68 -0.173214 3 O s 37 0.170786 2 N s
14 -0.132053 1 O s 29 -0.129762 2 N s
Vector 11 Occ=2.000000D+00 E=-1.563838D+00
MO Center= 1.6D-02, 1.1D+00, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.329764 7 N s 124 0.310911 6 N s
128 0.178243 6 N s 155 0.175511 7 N s
188 0.136389 9 C s 97 0.133528 5 C s
242 0.129077 11 N s 246 0.126151 11 N s
147 -0.119444 7 N s 120 -0.112915 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499957D+00
MO Center= -6.4D-01, -1.2D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.382644 3 O s 6 0.376055 1 O s
64 -0.322044 3 O s 10 0.320001 1 O s
68 0.198043 3 O s 14 -0.169355 1 O s
56 0.131896 3 O s 2 -0.129705 1 O s
43 -0.116071 2 N py 35 -0.111669 2 N py
Vector 13 Occ=2.000000D+00 E=-1.482684D+00
MO Center= 1.1D+00, 7.9D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.462422 10 O s 219 0.320041 10 O s
188 0.265351 9 C s 211 -0.160738 10 O s
124 -0.122977 6 N s 218 0.104882 10 O pz
184 -0.100720 9 C s 210 -0.100570 10 O s
191 -0.092167 9 C pz 187 -0.087259 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.399697D+00
MO Center= 2.8D-01, -4.6D-02, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376407 11 N s 246 0.249479 11 N s
97 0.240253 5 C s 151 -0.199731 7 N s
238 -0.137859 11 N s 6 -0.118523 1 O s
124 -0.109902 6 N s 10 -0.101615 1 O s
215 -0.096261 10 O s 93 -0.089766 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321758D+00
MO Center= -2.1D-01, -4.5D-01, 5.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.259002 2 N s 37 0.217259 2 N s
242 -0.218276 11 N s 97 0.204364 5 C s
60 -0.195568 3 O s 246 -0.183512 11 N s
64 -0.169873 3 O s 6 -0.168288 1 O s
10 -0.141250 1 O s 41 -0.141643 2 N s
Vector 16 Occ=2.000000D+00 E=-1.211914D+00
MO Center= -6.5D-02, 8.7D-01, -2.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.310562 7 N s 155 0.268628 7 N s
124 -0.267284 6 N s 128 -0.259165 6 N s
33 0.183843 2 N s 37 0.133297 2 N s
196 0.128751 9 C s 41 -0.126703 2 N s
99 -0.127233 5 C py 132 0.119946 6 N s
Vector 17 Occ=2.000000D+00 E=-1.106738D+00
MO Center= 2.1D-01, 3.7D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354976 7 N s 132 -0.284247 6 N s
188 -0.220698 9 C s 196 -0.190632 9 C s
244 -0.150964 11 N py 242 0.138245 11 N s
105 0.133131 5 C s 154 0.132063 7 N pz
192 -0.128796 9 C s 126 0.126584 6 N py
Vector 18 Occ=2.000000D+00 E=-1.086109D+00
MO Center= -2.1D-01, -1.7D-01, 4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.242533 5 C s 33 -0.166137 2 N s
63 0.159200 3 O pz 36 -0.140288 2 N pz
60 0.135870 3 O s 245 0.135543 11 N pz
37 -0.129759 2 N s 64 0.126805 3 O s
155 0.121243 7 N s 101 0.117500 5 C s
Vector 19 Occ=2.000000D+00 E=-1.066900D+00
MO Center= -2.7D-01, -1.1D+00, 9.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245118 1 O py 35 -0.187950 2 N py
4 0.163968 1 O py 12 0.143936 1 O py
63 0.131041 3 O pz 159 -0.124727 7 N s
34 0.123546 2 N px 31 -0.122920 2 N py
275 -0.120246 13 H s 153 -0.106660 7 N py
Vector 20 Occ=2.000000D+00 E=-1.016685D+00
MO Center= -5.8D-02, -3.4D-01, 2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.198555 11 N pz 100 0.195099 5 C pz
63 0.161642 3 O pz 188 0.160176 9 C s
36 -0.152987 2 N pz 132 -0.135348 6 N s
159 0.134732 7 N s 96 0.132913 5 C pz
241 -0.133401 11 N pz 243 0.128207 11 N px
Vector 21 Occ=2.000000D+00 E=-9.810371D-01
MO Center= -1.6D-01, 5.0D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.175409 7 N py 127 0.168909 6 N pz
99 0.161791 5 C py 36 0.157150 2 N pz
159 -0.139815 7 N s 128 0.132583 6 N s
174 0.130806 8 H s 126 -0.128774 6 N py
154 -0.122941 7 N pz 149 0.121829 7 N py
Vector 22 Occ=2.000000D+00 E=-9.567503D-01
MO Center= -2.7D-01, -2.1D-01, 5.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.166654 2 N py 34 0.144981 2 N px
98 0.143697 5 C px 10 0.130909 1 O s
7 0.122155 1 O px 125 0.120911 6 N px
154 0.114029 7 N pz 31 0.108812 2 N py
61 0.103948 3 O px 38 0.099836 2 N px
Vector 23 Occ=2.000000D+00 E=-9.384221D-01
MO Center= 5.5D-01, 2.9D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260530 11 N py 153 0.201487 7 N py
190 -0.186912 9 C py 265 -0.187425 12 H s
240 0.177448 11 N py 159 0.157576 7 N s
149 0.134308 7 N py 264 -0.132165 12 H s
186 -0.127529 9 C py 132 -0.115546 6 N s
Vector 24 Occ=2.000000D+00 E=-9.129062D-01
MO Center= -8.9D-04, 2.0D-01, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.184813 7 N px 10 -0.165117 1 O s
7 -0.164113 1 O px 125 0.147495 6 N px
156 0.127589 7 N px 148 0.119487 7 N px
3 -0.113504 1 O px 6 -0.113302 1 O s
11 -0.113834 1 O px 189 0.106733 9 C px
Vector 25 Occ=2.000000D+00 E=-8.828320D-01
MO Center= -7.3D-01, -7.8D-01, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.256252 3 O s 159 0.227610 7 N s
132 -0.205988 6 N s 60 0.182136 3 O s
62 0.180815 3 O py 9 -0.156370 1 O pz
63 -0.153786 3 O pz 61 -0.141802 3 O px
10 0.139306 1 O s 83 -0.131588 4 H s
Vector 26 Occ=2.000000D+00 E=-8.511060D-01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433370 10 O s 215 0.294919 10 O s
218 -0.290595 10 O pz 188 -0.223140 9 C s
214 -0.210094 10 O pz 192 -0.183622 9 C s
216 0.163567 10 O px 191 0.162013 9 C pz
222 -0.151768 10 O pz 105 0.121137 5 C s
Vector 27 Occ=2.000000D+00 E=-8.160325D-01
MO Center= 5.4D-01, 5.7D-01, -1.1D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.190513 10 O px 189 0.184189 9 C px
243 0.148436 11 N px 220 0.146620 10 O px
125 -0.144370 6 N px 152 -0.130209 7 N px
212 0.128241 10 O px 185 0.123966 9 C px
247 0.119957 11 N px 218 0.115031 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.130747D-01
MO Center= -4.4D-01, -7.6D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 -0.264044 3 O py 7 0.255415 1 O px
66 -0.204840 3 O py 10 0.194815 1 O s
11 0.193269 1 O px 58 -0.182371 3 O py
3 0.176934 1 O px 132 0.175460 6 N s
64 -0.170052 3 O s 159 -0.165539 7 N s
Vector 29 Occ=2.000000D+00 E=-7.857408D-01
MO Center= -7.1D-02, 1.1D+00, -3.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.391781 6 N s 124 0.230120 6 N s
126 0.197789 6 N py 127 0.175632 6 N pz
217 0.174638 10 O py 155 -0.154571 7 N s
125 -0.150551 6 N px 130 0.144123 6 N py
122 0.134810 6 N py 221 0.131317 10 O py
Vector 30 Occ=2.000000D+00 E=-7.769931D-01
MO Center= -4.4D-01, -1.5D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.367934 1 O pz 13 0.324336 1 O pz
5 0.252388 1 O pz 61 -0.246478 3 O px
65 -0.202594 3 O px 57 -0.169550 3 O px
132 -0.145789 6 N s 159 0.146149 7 N s
196 -0.104646 9 C s 101 0.092274 5 C s
Vector 31 Occ=2.000000D+00 E=-7.733724D-01
MO Center= 2.3D-01, 9.1D-02, -4.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.178573 11 N px 98 0.176682 5 C px
216 -0.163486 10 O px 247 0.141544 11 N px
61 -0.125186 3 O px 220 -0.124552 10 O px
62 -0.123304 3 O py 102 0.123488 5 C px
239 0.115943 11 N px 94 0.115177 5 C px
Vector 32 Occ=2.000000D+00 E=-6.995471D-01
MO Center= 9.1D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.358074 10 O py 221 0.289864 10 O py
213 0.246272 10 O py 159 -0.192542 7 N s
128 -0.168498 6 N s 41 0.153390 2 N s
127 -0.113948 6 N pz 154 0.106407 7 N pz
216 -0.103649 10 O px 134 0.096540 6 N py
Vector 33 Occ=2.000000D+00 E=-6.730311D-01
MO Center= -3.1D-02, -3.4D-01, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194453 11 N px 34 0.182858 2 N px
61 -0.179422 3 O px 247 -0.173170 11 N px
38 0.165486 2 N px 65 -0.163786 3 O px
216 0.154827 10 O px 239 -0.128865 11 N px
159 0.127588 7 N s 57 -0.122593 3 O px
Vector 34 Occ=0.000000D+00 E=-5.619504D-01
MO Center= -1.5D-01, 6.8D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235258 6 N px 156 -0.232128 7 N px
125 0.230457 6 N px 152 -0.219259 7 N px
34 -0.191074 2 N px 38 -0.180056 2 N px
121 0.151890 6 N px 131 0.143002 6 N pz
148 -0.143122 7 N px 158 -0.138997 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.064518D-01
MO Center= -1.0D-01, 2.4D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.429383 5 C px 98 0.314376 5 C px
129 -0.277423 6 N px 104 0.238056 5 C pz
125 -0.215492 6 N px 38 -0.212113 2 N px
94 0.198835 5 C px 156 0.181481 7 N px
34 -0.168599 2 N px 131 -0.168243 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.648733D-01
MO Center= 7.6D-01, 4.4D-01, -1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.480263 9 C px 41 0.333336 2 N s
189 0.323183 9 C px 195 0.297160 9 C pz
220 -0.246949 10 O px 247 -0.247744 11 N px
216 -0.208525 10 O px 185 0.206044 9 C px
102 0.203946 5 C px 191 0.191807 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.551580D-01
MO Center= -4.9D-01, -1.6D+00, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.961096 2 N s 14 -0.731638 1 O s
10 -0.569753 1 O s 37 0.525968 2 N s
276 0.502206 13 H s 6 -0.270747 1 O s
132 -0.237165 6 N s 43 -0.224421 2 N py
11 0.221803 1 O px 33 0.222737 2 N s
Vector 38 Occ=0.000000D+00 E=-3.477068D-01
MO Center= -6.4D-01, -4.7D-01, 1.4D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.797424 6 N s 68 0.754955 3 O s
41 -0.502875 2 N s 64 0.494487 3 O s
84 -0.487330 4 H s 159 -0.441243 7 N s
128 0.366843 6 N s 103 -0.317272 5 C py
14 -0.265860 1 O s 60 0.265002 3 O s
Vector 39 Occ=0.000000D+00 E=-3.236604D-01
MO Center= 9.5D-02, -2.6D-01, -8.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.007455 2 N s 37 0.795991 2 N s
196 -0.622351 9 C s 132 0.574958 6 N s
105 -0.536694 5 C s 246 0.533849 11 N s
155 0.439682 7 N s 192 -0.409040 9 C s
101 -0.340223 5 C s 162 -0.333228 7 N pz
Vector 40 Occ=0.000000D+00 E=-3.181726D-01
MO Center= -5.0D-01, -8.3D-01, 1.0D+00, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.960080 2 N s 37 0.663487 2 N s
276 -0.525637 13 H s 84 -0.479523 4 H s
155 -0.429683 7 N s 159 -0.389895 7 N s
266 0.390081 12 H s 105 -0.381959 5 C s
132 -0.369258 6 N s 175 0.366241 8 H s
Vector 41 Occ=0.000000D+00 E=-2.925306D-01
MO Center= -8.6D-02, 1.4D+00, -4.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.848346 5 C s 159 0.815261 7 N s
175 -0.763405 8 H s 132 -0.645618 6 N s
155 0.471894 7 N s 192 -0.417578 9 C s
84 -0.409677 4 H s 176 -0.354271 8 H s
68 0.344385 3 O s 44 -0.330600 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.809075D-01
MO Center= 2.5D-01, -1.1D-01, -3.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.721659 9 C s 105 0.701091 5 C s
266 -0.667001 12 H s 108 0.438644 5 C pz
192 -0.434099 9 C s 101 -0.376518 5 C s
223 -0.324133 10 O s 267 -0.314520 12 H s
276 -0.310905 13 H s 44 -0.305396 2 N pz
Vector 43 Occ=0.000000D+00 E=-2.572873D-01
MO Center= -1.9D-01, -1.1D+00, 5.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.476551 6 N s 159 -0.964005 7 N s
84 0.879278 4 H s 196 -0.823335 9 C s
276 -0.694126 13 H s 68 -0.689985 3 O s
14 0.680128 1 O s 162 -0.559228 7 N pz
106 0.460229 5 C px 266 0.456736 12 H s
Vector 44 Occ=0.000000D+00 E=-2.421490D-01
MO Center= 1.2D-01, 6.9D-02, -5.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.218973 9 C s 132 -0.743391 6 N s
108 0.708695 5 C pz 105 -0.657409 5 C s
192 0.606744 9 C s 250 0.525533 11 N s
162 0.497268 7 N pz 253 0.468135 11 N pz
106 0.453100 5 C px 41 -0.450837 2 N s
Vector 45 Occ=0.000000D+00 E=-2.361703D-01
MO Center= 1.5D-01, 6.6D-01, -3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.578803 9 C s 105 -1.100872 5 C s
192 0.962243 9 C s 68 -0.843973 3 O s
14 0.721890 1 O s 108 -0.575351 5 C pz
84 0.526261 4 H s 107 -0.478357 5 C py
276 -0.439929 13 H s 44 0.435060 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.283402D-01
MO Center= 4.1D-01, 3.2D-02, -3.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.602575 2 N s 108 -1.477410 5 C pz
276 1.040265 13 H s 106 0.935374 5 C px
14 -0.879790 1 O s 196 -0.855086 9 C s
159 0.816345 7 N s 107 0.727562 5 C py
199 -0.618168 9 C pz 223 -0.515039 10 O s
Vector 47 Occ=0.000000D+00 E=-2.123633D-01
MO Center= -8.0D-02, -1.4D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.206701 2 N s 132 -1.990933 6 N s
107 1.907724 5 C py 159 1.133428 7 N s
101 1.039444 5 C s 14 -1.027863 1 O s
196 -1.013005 9 C s 108 -0.901379 5 C pz
267 -0.436433 12 H s 252 -0.428994 11 N py
Vector 48 Occ=0.000000D+00 E=-1.918644D-01
MO Center= -6.1D-01, -3.7D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.282670 6 N s 159 -1.843974 7 N s
197 0.771350 9 C px 253 -0.773683 11 N pz
105 0.741825 5 C s 196 -0.728429 9 C s
84 -0.721177 4 H s 162 -0.709919 7 N pz
160 0.666568 7 N px 106 -0.641719 5 C px
Vector 49 Occ=0.000000D+00 E=-1.876083D-01
MO Center= 5.5D-01, 7.1D-01, 4.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.082951 6 N s 159 -7.924468 7 N s
162 -2.556204 7 N pz 135 -2.368673 6 N pz
107 -1.483964 5 C py 105 1.410106 5 C s
161 1.241434 7 N py 133 1.048175 6 N px
252 1.032361 11 N py 108 0.851758 5 C pz
Vector 50 Occ=0.000000D+00 E=-1.814728D-01
MO Center= 8.7D-03, -2.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.097212 7 N s 132 -1.838788 6 N s
276 1.123735 13 H s 14 -0.979454 1 O s
160 -0.838977 7 N px 15 0.781634 1 O px
135 0.764092 6 N pz 253 0.689451 11 N pz
42 -0.677567 2 N px 251 0.659705 11 N px
Vector 51 Occ=0.000000D+00 E=-1.731884D-01
MO Center= 2.4D-02, 5.4D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.459746 5 C pz 41 -1.987124 2 N s
132 -1.986067 6 N s 68 1.769999 3 O s
250 1.614362 11 N s 159 1.571910 7 N s
105 -1.134314 5 C s 84 -1.018739 4 H s
161 -0.885405 7 N py 199 -0.871272 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.611593D-01
MO Center= 1.9D-01, -4.6D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.003541 9 C s 41 -1.849709 2 N s
108 1.688024 5 C pz 198 -1.367070 9 C py
101 -1.260557 5 C s 14 -1.215018 1 O s
68 1.135296 3 O s 276 1.078025 13 H s
43 -0.898935 2 N py 132 -0.888631 6 N s
Vector 53 Occ=0.000000D+00 E=-1.577264D-01
MO Center= -3.7D-02, -1.2D+00, 3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.958577 2 N s 159 4.702632 7 N s
108 -2.970507 5 C pz 196 -2.765274 9 C s
68 -2.318324 3 O s 132 -2.285483 6 N s
106 2.082048 5 C px 135 1.653264 6 N pz
44 1.588675 2 N pz 14 -1.521369 1 O s
Vector 54 Occ=0.000000D+00 E=-1.528463D-01
MO Center= 3.1D-01, 6.8D-01, -7.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.013935 9 C s 41 1.923684 2 N s
108 -1.811272 5 C pz 198 -1.667572 9 C py
252 1.604906 11 N py 68 -1.361626 3 O s
132 -1.321025 6 N s 159 1.247705 7 N s
106 1.186211 5 C px 161 0.909719 7 N py
Vector 55 Occ=0.000000D+00 E=-1.467143D-01
MO Center= -5.5D-01, -2.1D-01, 1.5D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.988723 2 N pz 68 -1.884087 3 O s
41 1.679989 2 N s 43 -1.339379 2 N py
85 -1.316648 4 H s 84 1.294642 4 H s
106 -1.203528 5 C px 135 -1.022747 6 N pz
159 -1.022011 7 N s 132 0.961403 6 N s
Vector 56 Occ=0.000000D+00 E=-1.261235D-01
MO Center= -4.9D-01, -1.0D-01, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.455189 5 C py 132 2.197168 6 N s
161 2.105876 7 N py 196 -2.064634 9 C s
134 -1.568638 6 N py 68 -1.543985 3 O s
41 1.521688 2 N s 42 -1.490456 2 N px
44 1.476703 2 N pz 159 -1.420575 7 N s
Vector 57 Occ=0.000000D+00 E=-1.211606D-01
MO Center= -2.5D-01, 8.0D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.823609 6 N s 159 -5.752581 7 N s
105 -2.451773 5 C s 162 -2.458174 7 N pz
196 2.440135 9 C s 135 -1.978557 6 N pz
106 -1.729383 5 C px 176 -1.659970 8 H s
199 1.590277 9 C pz 42 1.484935 2 N px
Vector 58 Occ=0.000000D+00 E=-1.171358D-01
MO Center= 4.7D-01, -1.4D+00, 5.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.286869 9 C s 267 -3.489274 12 H s
250 -3.014758 11 N s 252 -1.766780 11 N py
107 -1.629332 5 C py 132 1.547696 6 N s
198 -1.433297 9 C py 159 -1.372493 7 N s
41 -1.266854 2 N s 85 1.077434 4 H s
Vector 59 Occ=0.000000D+00 E=-1.137132D-01
MO Center= -4.7D-01, 2.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 2.339479 11 N s 160 2.071507 7 N px
159 -1.984308 7 N s 133 -1.280692 6 N px
132 1.099273 6 N s 14 -0.967071 1 O s
276 0.905172 13 H s 197 -0.891388 9 C px
134 0.795471 6 N py 277 -0.791541 13 H s
Vector 60 Occ=0.000000D+00 E=-1.074105D-01
MO Center= 5.3D-01, 5.3D-01, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.992404 9 C s 105 -8.075694 5 C s
108 6.932519 5 C pz 132 5.023953 6 N s
199 4.540793 9 C pz 159 -4.284301 7 N s
41 -3.731441 2 N s 106 -3.481439 5 C px
197 -2.311773 9 C px 135 -2.164244 6 N pz
Vector 61 Occ=0.000000D+00 E=-1.032154D-01
MO Center= -1.3D-01, -3.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.044229 5 C s 132 -4.031964 6 N s
159 3.014955 7 N s 14 2.731013 1 O s
267 -2.743422 12 H s 41 -2.392917 2 N s
277 1.618274 13 H s 43 1.606589 2 N py
134 1.545710 6 N py 42 -1.519664 2 N px
Vector 62 Occ=0.000000D+00 E=-9.918119D-02
MO Center= 3.5D-01, 9.0D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.790434 9 C s 105 7.256196 5 C s
159 3.680882 7 N s 199 -3.551742 9 C pz
108 -3.407913 5 C pz 107 3.283199 5 C py
41 2.625227 2 N s 43 -2.480956 2 N py
132 -2.221771 6 N s 14 -2.080207 1 O s
Vector 63 Occ=0.000000D+00 E=-9.274471D-02
MO Center= -1.9D-01, 1.1D+00, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.854911 9 C s 105 -7.752919 5 C s
159 7.001860 7 N s 132 -5.518848 6 N s
135 3.737611 6 N pz 162 3.045723 7 N pz
107 -3.022797 5 C py 176 -2.881747 8 H s
160 -2.644721 7 N px 108 2.585984 5 C pz
Vector 64 Occ=0.000000D+00 E=-8.031862D-02
MO Center= -5.1D-01, -5.5D-01, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.825531 9 C s 107 -5.787035 5 C py
41 -3.839617 2 N s 108 3.733987 5 C pz
43 3.303584 2 N py 252 2.806051 11 N py
250 -2.598523 11 N s 106 -2.261142 5 C px
162 2.131969 7 N pz 197 -2.024243 9 C px
Vector 65 Occ=0.000000D+00 E=-7.203236D-02
MO Center= 1.6D-01, -5.0D-02, 5.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.435691 6 N s 108 3.369549 5 C pz
196 3.258538 9 C s 159 2.987835 7 N s
43 2.588134 2 N py 106 2.547432 5 C px
253 -2.257189 11 N pz 107 -2.234817 5 C py
14 2.133021 1 O s 133 -2.025292 6 N px
Vector 66 Occ=0.000000D+00 E=-6.450707D-02
MO Center= 3.3D-01, -1.0D+00, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.322963 7 N s 105 -7.353104 5 C s
41 5.148977 2 N s 132 -2.321254 6 N s
108 2.264429 5 C pz 44 -2.211281 2 N pz
101 -2.143184 5 C s 198 -2.117991 9 C py
16 -1.992050 1 O py 135 1.942022 6 N pz
Vector 67 Occ=0.000000D+00 E=-5.568517D-02
MO Center= 2.0D-01, -3.2D-01, 6.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.881401 7 N s 41 9.150634 2 N s
132 -8.123932 6 N s 105 -6.890273 5 C s
250 6.704512 11 N s 196 -6.064615 9 C s
135 3.476545 6 N pz 108 -3.279088 5 C pz
68 -3.248231 3 O s 43 3.160350 2 N py
Vector 68 Occ=0.000000D+00 E=-5.232212D-02
MO Center= -2.5D-01, -1.6D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.473451 6 N s 196 -6.548497 9 C s
159 -6.401009 7 N s 44 -3.233746 2 N pz
135 -3.029822 6 N pz 41 2.840385 2 N s
253 -2.767262 11 N pz 250 2.716943 11 N s
162 -2.417148 7 N pz 160 2.227960 7 N px
Vector 69 Occ=0.000000D+00 E=-4.924764D-02
MO Center= 2.0D-01, -5.1D-01, -3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.043050 9 C s 105 -5.319964 5 C s
159 2.880536 7 N s 253 2.506787 11 N pz
198 -2.303178 9 C py 252 -2.190263 11 N py
250 -1.710222 11 N s 132 -1.653225 6 N s
41 1.504423 2 N s 267 -1.474345 12 H s
Vector 70 Occ=0.000000D+00 E=-3.806780D-02
MO Center= 2.1D-01, -1.6D-01, -8.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.079279 5 C s 159 10.979752 7 N s
196 -10.955554 9 C s 41 -7.855540 2 N s
253 -4.370627 11 N pz 108 -4.111923 5 C pz
68 3.839907 3 O s 135 3.527097 6 N pz
134 -3.236060 6 N py 132 -3.175416 6 N s
Vector 71 Occ=0.000000D+00 E=-3.440711D-02
MO Center= -3.3D-01, -6.0D-01, 8.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.185544 7 N s 132 -5.906795 6 N s
42 4.309126 2 N px 43 -3.073828 2 N py
44 -3.014341 2 N pz 135 2.650754 6 N pz
162 2.535181 7 N pz 276 -2.379447 13 H s
15 -2.212614 1 O px 198 2.008847 9 C py
Vector 72 Occ=0.000000D+00 E=-2.984945D-02
MO Center= -3.1D-01, -5.8D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.597060 7 N s 132 -5.809350 6 N s
42 -4.063989 2 N px 41 -3.149217 2 N s
106 2.952825 5 C px 135 2.796680 6 N pz
43 -2.648932 2 N py 134 -2.465662 6 N py
15 2.381357 1 O px 133 -2.015926 6 N px
Vector 73 Occ=0.000000D+00 E=-2.304363D-02
MO Center= 2.3D-02, -1.5D-02, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.417516 2 N s 250 -9.364224 11 N s
132 -7.612178 6 N s 108 -7.556487 5 C pz
14 -4.772677 1 O s 107 4.695241 5 C py
44 -4.536906 2 N pz 105 -4.199648 5 C s
135 3.371442 6 N pz 106 3.020404 5 C px
Vector 74 Occ=0.000000D+00 E=-1.526659D-02
MO Center= 3.6D-01, 3.3D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.620756 11 N s 41 5.843808 2 N s
132 -5.737020 6 N s 252 -5.233325 11 N py
198 4.438148 9 C py 266 -4.349366 12 H s
107 3.230099 5 C py 68 -3.162616 3 O s
43 3.060557 2 N py 42 -3.013239 2 N px
Vector 75 Occ=0.000000D+00 E=-5.413091D-03
MO Center= -6.9D-02, -7.7D-02, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.610924 6 N s 196 9.622541 9 C s
159 -9.490929 7 N s 108 7.724302 5 C pz
105 -6.711364 5 C s 41 -5.839721 2 N s
135 -5.754700 6 N pz 162 -5.592378 7 N pz
43 4.892761 2 N py 198 -4.352397 9 C py
Vector 76 Occ=0.000000D+00 E= 8.701356D-03
MO Center= -1.6D-01, 3.3D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -12.618089 11 N s 105 11.890533 5 C s
108 -11.514392 5 C pz 159 9.475360 7 N s
196 -8.977137 9 C s 106 8.356201 5 C px
43 6.587627 2 N py 68 -6.070514 3 O s
14 5.875100 1 O s 44 5.576703 2 N pz
Vector 77 Occ=0.000000D+00 E= 2.127810D-02
MO Center= -1.9D-01, 4.1D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -20.594528 9 C s 41 19.970865 2 N s
132 -16.187642 6 N s 105 15.800060 5 C s
108 -13.267872 5 C pz 159 11.526781 7 N s
107 11.224646 5 C py 14 -6.620900 1 O s
106 6.108979 5 C px 43 -5.580360 2 N py
Vector 78 Occ=0.000000D+00 E= 3.395507D-02
MO Center= 4.7D-01, 5.8D-01, -1.8D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.792214 6 N s 196 11.612210 9 C s
159 -10.990098 7 N s 105 -8.500093 5 C s
108 8.111053 5 C pz 41 -7.450742 2 N s
197 -3.812006 9 C px 107 -3.526619 5 C py
135 -3.361901 6 N pz 68 3.078924 3 O s
Vector 79 Occ=0.000000D+00 E= 4.140292D-02
MO Center= 4.7D-01, 5.0D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.738894 6 N s 159 -14.619852 7 N s
43 -6.265166 2 N py 14 -4.884655 1 O s
134 -3.689656 6 N py 266 -3.641872 12 H s
161 3.571433 7 N py 41 3.527150 2 N s
252 -3.494817 11 N py 107 2.832902 5 C py
Vector 80 Occ=0.000000D+00 E= 4.268484D-02
MO Center= -1.1D-01, 7.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.962690 7 N s 132 27.647014 6 N s
41 8.911672 2 N s 162 -7.996193 7 N pz
135 -7.571379 6 N pz 134 5.131662 6 N py
250 -5.080488 11 N s 196 -4.693369 9 C s
160 4.571743 7 N px 105 4.216100 5 C s
Vector 81 Occ=0.000000D+00 E= 7.357848D-02
MO Center= -3.1D-01, 4.1D-01, -9.0D-04, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.441270 7 N s 132 -24.879845 6 N s
41 -19.915668 2 N s 68 13.761545 3 O s
135 12.376935 6 N pz 134 -11.701832 6 N py
162 10.340927 7 N pz 160 -7.039359 7 N px
161 6.769809 7 N py 196 6.694506 9 C s
Vector 82 Occ=0.000000D+00 E= 7.489864D-02
MO Center= 2.3D-01, 9.0D-01, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.658101 7 N s 132 -4.816377 6 N s
223 -4.738676 10 O s 105 3.189001 5 C s
43 2.965627 2 N py 70 -2.875938 3 O py
135 2.645985 6 N pz 84 -2.621131 4 H s
133 -2.354005 6 N px 266 -2.337926 12 H s
Vector 83 Occ=0.000000D+00 E= 8.080219D-02
MO Center= 4.0D-01, 4.0D-01, -6.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 46.188247 7 N s 132 -37.909154 6 N s
135 12.554395 6 N pz 162 12.328924 7 N pz
161 -8.999063 7 N py 68 7.931351 3 O s
14 -7.603637 1 O s 44 -7.470038 2 N pz
196 6.807307 9 C s 133 -6.290386 6 N px
Vector 84 Occ=0.000000D+00 E= 8.422679D-02
MO Center= 4.0D-01, -2.8D-02, -8.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.739202 5 C s 250 -8.545705 11 N s
14 8.475483 1 O s 43 8.464150 2 N py
161 -8.163793 7 N py 196 -7.818128 9 C s
41 -6.842559 2 N s 132 -6.353853 6 N s
159 5.899028 7 N s 223 5.453745 10 O s
Vector 85 Occ=0.000000D+00 E= 8.856374D-02
MO Center= 1.4D+00, 9.7D-01, -2.7D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 29.928671 5 C s 196 -29.316201 9 C s
132 -20.600678 6 N s 159 17.100261 7 N s
108 -13.233480 5 C pz 199 -12.516254 9 C pz
106 6.985613 5 C px 197 6.220870 9 C px
107 5.084298 5 C py 14 4.519317 1 O s
Vector 86 Occ=0.000000D+00 E= 9.439556D-02
MO Center= 4.3D-01, 2.1D-01, -7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.107908 7 N s 132 -16.493013 6 N s
105 12.140857 5 C s 196 -9.926622 9 C s
41 -9.410323 2 N s 68 6.180020 3 O s
14 4.819980 1 O s 252 -4.411396 11 N py
162 4.380851 7 N pz 108 -4.343654 5 C pz
Vector 87 Occ=0.000000D+00 E= 1.093804D-01
MO Center= -4.0D-01, -8.7D-01, 9.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.802810 2 N s 132 -19.705881 6 N s
159 18.879048 7 N s 14 -13.508749 1 O s
68 -12.934233 3 O s 196 -11.752817 9 C s
108 -8.357502 5 C pz 44 8.067781 2 N pz
105 7.203808 5 C s 223 6.994271 10 O s
Vector 88 Occ=0.000000D+00 E= 1.224035D-01
MO Center= 2.7D-01, 2.0D-01, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.325478 2 N s 68 -5.354848 3 O s
252 -5.006085 11 N py 161 -3.959942 7 N py
250 -2.648381 11 N s 43 2.627297 2 N py
44 2.453312 2 N pz 134 2.422696 6 N py
266 -2.267044 12 H s 196 -2.188594 9 C s
Vector 89 Occ=0.000000D+00 E= 1.593547D-01
MO Center= 2.2D-01, 4.0D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.461796 7 N s 132 -13.672951 6 N s
196 -8.199799 9 C s 105 6.189131 5 C s
14 -5.453017 1 O s 175 -5.253250 8 H s
223 4.965053 10 O s 135 3.797826 6 N pz
68 3.736934 3 O s 161 3.196826 7 N py
Vector 90 Occ=0.000000D+00 E= 1.762735D-01
MO Center= -8.2D-01, -5.3D-01, 1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.649552 7 N s 132 -38.633577 6 N s
135 13.895729 6 N pz 68 -13.187337 3 O s
14 10.995685 1 O s 162 10.011860 7 N pz
43 8.044689 2 N py 134 -7.149991 6 N py
133 -6.850367 6 N px 160 -5.665075 7 N px
Vector 91 Occ=0.000000D+00 E= 2.084298D-01
MO Center= -4.2D-01, -1.8D+00, 1.3D+00, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.752378 2 N py 14 11.121265 1 O s
68 -9.244472 3 O s 132 -9.225413 6 N s
159 8.005084 7 N s 42 -5.305197 2 N px
276 4.994668 13 H s 107 -3.933619 5 C py
16 3.808572 1 O py 250 -2.775988 11 N s
Vector 92 Occ=0.000000D+00 E= 2.268845D-01
MO Center= -8.4D-02, -4.8D-01, 4.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.471744 7 N s 132 -7.715947 6 N s
196 -6.376916 9 C s 108 -5.013263 5 C pz
41 4.464582 2 N s 135 3.692164 6 N pz
44 3.646590 2 N pz 105 3.066075 5 C s
84 -3.010338 4 H s 250 2.847225 11 N s
Vector 93 Occ=0.000000D+00 E= 2.439053D-01
MO Center= -5.0D-01, -5.5D-01, 1.1D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.282696 7 N s 196 -17.258077 9 C s
41 17.082085 2 N s 132 -15.816932 6 N s
68 -15.159425 3 O s 105 13.016982 5 C s
108 -12.736965 5 C pz 44 10.631870 2 N pz
42 -7.910319 2 N px 106 7.628363 5 C px
Vector 94 Occ=0.000000D+00 E= 2.495114D-01
MO Center= -1.1D-01, -7.0D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.867493 3 O s 250 -9.033315 11 N s
14 -6.524121 1 O s 41 -6.095499 2 N s
43 -5.997991 2 N py 252 5.686685 11 N py
42 5.176291 2 N px 132 5.087017 6 N s
266 4.781232 12 H s 253 -4.670214 11 N pz
Vector 95 Occ=0.000000D+00 E= 2.654117D-01
MO Center= 6.1D-02, 5.4D-01, -3.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.693818 11 N s 132 9.498503 6 N s
14 6.334547 1 O s 41 -6.203621 2 N s
175 -4.764186 8 H s 159 -3.757503 7 N s
42 -3.560549 2 N px 135 -3.413109 6 N pz
161 3.202658 7 N py 44 3.177322 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.724773D-01
MO Center= 2.4D-01, 3.1D-02, -4.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.796455 7 N s 132 -14.543697 6 N s
68 8.344413 3 O s 135 8.010068 6 N pz
134 -6.371357 6 N py 250 -5.594490 11 N s
162 5.430702 7 N pz 43 -4.716703 2 N py
84 -3.919591 4 H s 133 -3.551952 6 N px
Vector 97 Occ=0.000000D+00 E= 2.778666D-01
MO Center= 1.2D-01, 3.3D-01, -4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.764464 7 N s 132 -6.617641 6 N s
68 6.505718 3 O s 135 4.302963 6 N pz
42 4.153131 2 N px 43 -4.047274 2 N py
14 -3.869583 1 O s 250 -3.684887 11 N s
134 -3.262710 6 N py 162 2.859725 7 N pz
Vector 98 Occ=0.000000D+00 E= 2.837454D-01
MO Center= 3.6D-01, 6.7D-01, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -7.813273 8 H s 161 7.590724 7 N py
250 -7.621504 11 N s 266 6.299239 12 H s
132 5.777868 6 N s 68 -4.174948 3 O s
162 -4.078796 7 N pz 101 3.491420 5 C s
252 3.478226 11 N py 198 -3.426350 9 C py
Vector 99 Occ=0.000000D+00 E= 3.018424D-01
MO Center= 5.1D-01, -1.8D-01, -6.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.565266 3 O s 101 -2.876525 5 C s
132 -2.686363 6 N s 42 2.187733 2 N px
41 -2.036650 2 N s 44 -2.036349 2 N pz
43 -1.988533 2 N py 159 1.957637 7 N s
223 1.443521 10 O s 104 -1.386580 5 C pz
Vector 100 Occ=0.000000D+00 E= 3.103665D-01
MO Center= -2.4D-01, -1.2D-01, 1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.418047 5 C s 196 -7.658230 9 C s
108 -6.944729 5 C pz 101 -6.613553 5 C s
132 -5.657071 6 N s 250 -5.226272 11 N s
104 -4.472554 5 C pz 106 4.322514 5 C px
14 4.174210 1 O s 41 3.945968 2 N s
Vector 101 Occ=0.000000D+00 E= 3.328111D-01
MO Center= -5.4D-02, 7.6D-02, 1.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.465549 2 N s 105 -5.546368 5 C s
68 -4.408361 3 O s 14 -4.122596 1 O s
104 -3.866820 5 C pz 103 -3.753771 5 C py
266 -3.722116 12 H s 134 -3.615332 6 N py
159 3.158509 7 N s 102 3.077551 5 C px
Vector 102 Occ=0.000000D+00 E= 3.391171D-01
MO Center= 2.3D-01, 3.7D-01, -4.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.475245 7 N s 132 -10.944484 6 N s
135 5.124515 6 N pz 250 -5.083980 11 N s
41 -4.246857 2 N s 68 3.301466 3 O s
133 -2.944505 6 N px 162 2.920345 7 N pz
101 -2.588531 5 C s 105 -2.598869 5 C s
Vector 103 Occ=0.000000D+00 E= 3.431958D-01
MO Center= 1.5D-01, 9.5D-01, -8.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.306920 7 N s 132 -4.558833 6 N s
41 -4.010080 2 N s 250 -3.524448 11 N s
194 -2.261095 9 C py 253 2.215847 11 N pz
14 2.156106 1 O s 198 -2.155934 9 C py
135 2.050248 6 N pz 266 1.955680 12 H s
Vector 104 Occ=0.000000D+00 E= 3.698400D-01
MO Center= 2.0D-01, 3.0D-01, -1.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.452456 2 N s 196 -6.383791 9 C s
108 -6.240544 5 C pz 68 -5.170063 3 O s
101 -5.120045 5 C s 192 4.854731 9 C s
159 4.076175 7 N s 194 -4.028461 9 C py
250 -3.940187 11 N s 162 -3.383300 7 N pz
Vector 105 Occ=0.000000D+00 E= 3.820710D-01
MO Center= 4.7D-02, 1.2D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.889538 2 N s 250 -7.998243 11 N s
105 7.063518 5 C s 14 -6.452887 1 O s
108 -5.571526 5 C pz 196 -4.798720 9 C s
101 4.362937 5 C s 252 -4.051075 11 N py
68 -3.838939 3 O s 195 3.827297 9 C pz
Vector 106 Occ=0.000000D+00 E= 3.907088D-01
MO Center= -2.7D-01, 3.5D-01, 3.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.064004 2 N py 196 5.832224 9 C s
107 -4.704279 5 C py 14 4.403546 1 O s
41 -3.840166 2 N s 105 -3.768407 5 C s
132 -3.304266 6 N s 101 -2.877788 5 C s
162 2.711556 7 N pz 159 2.639765 7 N s
Vector 107 Occ=0.000000D+00 E= 4.148253D-01
MO Center= -7.0D-02, -1.5D-01, 4.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.172079 5 C s 196 -9.022657 9 C s
108 -8.514156 5 C pz 101 7.897478 5 C s
250 -7.201152 11 N s 14 5.993377 1 O s
44 5.485501 2 N pz 223 5.363597 10 O s
68 -5.089346 3 O s 43 4.810919 2 N py
Vector 108 Occ=0.000000D+00 E= 4.247385D-01
MO Center= 4.0D-01, 2.6D-01, -5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.598954 2 N s 105 -4.748209 5 C s
196 3.213771 9 C s 161 -3.142633 7 N py
159 -2.505689 7 N s 175 2.394242 8 H s
134 2.271908 6 N py 43 2.222492 2 N py
68 -2.215641 3 O s 252 -2.122917 11 N py
Vector 109 Occ=0.000000D+00 E= 4.269694D-01
MO Center= -2.6D-01, 3.3D-01, -3.6D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.973819 2 N s 105 -7.612344 5 C s
159 -7.105730 7 N s 161 -6.482620 7 N py
252 -6.030989 11 N py 104 -5.588718 5 C pz
175 5.465705 8 H s 134 5.156235 6 N py
250 -5.138953 11 N s 196 4.376911 9 C s
Vector 110 Occ=0.000000D+00 E= 4.428292D-01
MO Center= -3.9D-01, 6.5D-01, 5.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 19.465139 6 N s 159 -19.342372 7 N s
105 -11.335378 5 C s 101 -9.936651 5 C s
196 7.439411 9 C s 135 -5.428911 6 N pz
250 4.598539 11 N s 133 4.060718 6 N px
128 4.030990 6 N s 108 3.888224 5 C pz
Vector 111 Occ=0.000000D+00 E= 4.595815D-01
MO Center= -3.9D-01, 4.5D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.069724 7 N s 132 8.530631 6 N s
101 -5.992655 5 C s 41 4.436734 2 N s
192 -4.229622 9 C s 135 -4.019998 6 N pz
105 -3.942774 5 C s 68 -2.740053 3 O s
223 2.726477 10 O s 42 -2.548932 2 N px
Vector 112 Occ=0.000000D+00 E= 4.662220D-01
MO Center= 8.5D-03, 2.5D-01, -4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.084505 9 C s 192 9.874239 9 C s
223 -8.950601 10 O s 159 -8.894894 7 N s
105 -7.727421 5 C s 195 -5.168106 9 C pz
101 4.538991 5 C s 103 4.315319 5 C py
219 -4.274316 10 O s 132 4.115070 6 N s
Vector 113 Occ=0.000000D+00 E= 4.894652D-01
MO Center= 1.9D-01, -3.0D-01, -1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.544589 6 N s 159 -13.428340 7 N s
41 -11.229622 2 N s 135 -6.303067 6 N pz
196 6.228744 9 C s 162 -4.658144 7 N pz
103 -4.232915 5 C py 108 3.967856 5 C pz
134 3.739504 6 N py 252 -3.756584 11 N py
Vector 114 Occ=0.000000D+00 E= 4.956630D-01
MO Center= -2.1D-01, 1.6D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.494925 6 N s 159 -7.359405 7 N s
135 -3.002356 6 N pz 196 2.851734 9 C s
105 -2.705050 5 C s 160 2.103716 7 N px
192 2.059491 9 C s 223 -2.044201 10 O s
162 -1.604193 7 N pz 156 -1.211261 7 N px
Vector 115 Occ=0.000000D+00 E= 5.049340D-01
MO Center= 1.3D-02, -1.4D+00, 3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.104964 6 N s 159 -10.563811 7 N s
250 7.020196 11 N s 105 -6.139978 5 C s
101 -5.392725 5 C s 41 -5.139988 2 N s
192 -4.289350 9 C s 248 3.215198 11 N py
194 3.101865 9 C py 196 2.630736 9 C s
Vector 116 Occ=0.000000D+00 E= 5.246004D-01
MO Center= 5.1D-02, 1.1D+00, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.165702 6 N s 159 -10.919887 7 N s
223 -7.425195 10 O s 192 4.824629 9 C s
162 -4.774195 7 N pz 195 -4.427914 9 C pz
41 4.386353 2 N s 194 3.359361 9 C py
250 3.348800 11 N s 134 3.134426 6 N py
Vector 117 Occ=0.000000D+00 E= 5.323924D-01
MO Center= 2.3D-01, -1.3D-01, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.624557 7 N s 132 -9.544421 6 N s
192 -8.254292 9 C s 250 7.069215 11 N s
196 -6.943384 9 C s 41 -6.740626 2 N s
14 4.364471 1 O s 105 3.998642 5 C s
157 -3.537875 7 N py 161 -3.171285 7 N py
Vector 118 Occ=0.000000D+00 E= 5.514557D-01
MO Center= 2.6D-01, 6.9D-02, -2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.239818 7 N s 132 -4.075557 6 N s
192 -4.071440 9 C s 41 -3.803241 2 N s
161 -2.881620 7 N py 250 2.676791 11 N s
196 -2.587025 9 C s 248 1.915718 11 N py
157 -1.784431 7 N py 195 -1.705561 9 C pz
Vector 119 Occ=0.000000D+00 E= 5.575385D-01
MO Center= -7.4D-02, -4.6D-02, -2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.280968 9 C s 250 3.293672 11 N s
159 3.229820 7 N s 161 -2.483099 7 N py
196 -2.291663 9 C s 157 -2.055556 7 N py
248 1.778296 11 N py 132 -1.727897 6 N s
195 -1.635498 9 C pz 41 -1.606057 2 N s
Vector 120 Occ=0.000000D+00 E= 5.845018D-01
MO Center= 1.1D-01, -3.5D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.940736 7 N s 132 13.148892 6 N s
41 5.441237 2 N s 155 5.081995 7 N s
101 -4.271312 5 C s 162 -4.053004 7 N pz
250 -3.853692 11 N s 37 3.473595 2 N s
135 -3.353849 6 N pz 246 2.869722 11 N s
Vector 121 Occ=0.000000D+00 E= 5.940636D-01
MO Center= -2.5D-01, -5.5D-01, 9.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.628788 6 N s 159 -9.082163 7 N s
135 -4.122288 6 N pz 14 3.547559 1 O s
43 3.351358 2 N py 134 3.024296 6 N py
162 -2.770027 7 N pz 160 2.459373 7 N px
223 -2.329849 10 O s 107 -2.214215 5 C py
Vector 122 Occ=0.000000D+00 E= 6.246575D-01
MO Center= 1.2D-01, -3.7D-01, -3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.041963 5 C s 196 -6.927342 9 C s
132 -6.335966 6 N s 246 4.852057 11 N s
101 4.189557 5 C s 104 4.148205 5 C pz
250 3.753951 11 N s 192 -3.707595 9 C s
44 3.505332 2 N pz 68 -3.456904 3 O s
Vector 123 Occ=0.000000D+00 E= 6.492908D-01
MO Center= -7.2D-02, 3.1D-01, 3.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.182695 6 N s 159 -8.544782 7 N s
103 -6.009741 5 C py 68 -5.133585 3 O s
250 -4.909893 11 N s 161 -4.037119 7 N py
107 -3.868565 5 C py 43 3.690521 2 N py
155 -3.637891 7 N s 105 -3.497717 5 C s
Vector 124 Occ=0.000000D+00 E= 6.579258D-01
MO Center= 1.1D-01, 3.5D-01, -3.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.028400 2 N s 159 6.738944 7 N s
132 -5.807770 6 N s 68 -5.577501 3 O s
250 -5.602303 11 N s 252 -5.201675 11 N py
196 -4.746203 9 C s 266 -4.426203 12 H s
248 -4.149148 11 N py 161 -4.077538 7 N py
Vector 125 Occ=0.000000D+00 E= 6.868556D-01
MO Center= -2.1D-01, -1.9D-01, 4.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.388465 6 N s 159 -16.214072 7 N s
196 6.369305 9 C s 101 -5.387297 5 C s
192 4.578704 9 C s 105 -3.892876 5 C s
135 -3.487969 6 N pz 41 -3.236980 2 N s
128 3.019755 6 N s 108 2.990714 5 C pz
Vector 126 Occ=0.000000D+00 E= 6.896228D-01
MO Center= 2.7D-01, 4.6D-02, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.380183 6 N s 196 4.958842 9 C s
105 -3.979246 5 C s 159 -3.484651 7 N s
250 -3.442796 11 N s 246 -3.207219 11 N s
252 -2.530069 11 N py 107 -2.164723 5 C py
195 2.032401 9 C pz 199 1.899632 9 C pz
Vector 127 Occ=0.000000D+00 E= 6.988990D-01
MO Center= 1.7D-01, -1.5D-01, -1.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.046458 11 N s 196 -6.363199 9 C s
101 -5.546400 5 C s 105 4.419434 5 C s
41 3.826190 2 N s 108 -3.184320 5 C pz
161 -3.055345 7 N py 175 2.858575 8 H s
159 -2.775904 7 N s 40 -2.449046 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.082892D-01
MO Center= -5.4D-01, -1.7D-01, 1.0D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.327795 7 N s 132 9.221361 6 N s
14 5.208986 1 O s 39 4.485170 2 N py
68 -4.176184 3 O s 192 -3.877679 9 C s
103 -3.478162 5 C py 104 -3.120467 5 C pz
195 -2.968313 9 C pz 102 2.822393 5 C px
Vector 129 Occ=0.000000D+00 E= 7.145012D-01
MO Center= -4.5D-01, -2.3D-01, 1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.487459 9 C s 14 6.260320 1 O s
192 -5.422844 9 C s 41 4.975154 2 N s
43 4.342803 2 N py 246 4.298758 11 N s
134 4.081232 6 N py 68 -3.763366 3 O s
105 3.688895 5 C s 159 -3.567480 7 N s
Vector 130 Occ=0.000000D+00 E= 7.246388D-01
MO Center= 1.7D-01, -4.3D-01, 9.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.666884 7 N s 161 -5.504479 7 N py
250 -4.114690 11 N s 107 -3.529442 5 C py
175 3.279813 8 H s 155 -3.137918 7 N s
132 -2.843780 6 N s 41 -2.770845 2 N s
246 2.402798 11 N s 195 -2.287095 9 C pz
Vector 131 Occ=0.000000D+00 E= 7.529086D-01
MO Center= -5.8D-01, 1.1D-01, 8.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.179332 7 N s 132 -10.986227 6 N s
135 4.100326 6 N pz 162 3.573391 7 N pz
101 3.379454 5 C s 196 3.142437 9 C s
155 -3.125670 7 N s 14 -2.757553 1 O s
134 -2.695168 6 N py 41 -2.291265 2 N s
Vector 132 Occ=0.000000D+00 E= 7.743208D-01
MO Center= -1.9D-01, -1.5D-01, 4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.474858 5 C s 68 -5.548254 3 O s
44 3.866779 2 N pz 41 3.790156 2 N s
132 -3.404794 6 N s 105 2.922079 5 C s
196 -2.883025 9 C s 159 2.787937 7 N s
40 2.551109 2 N pz 108 -2.509965 5 C pz
Vector 133 Occ=0.000000D+00 E= 7.861822D-01
MO Center= -1.4D-01, -1.5D-01, 4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.874794 2 N py 14 3.340022 1 O s
103 -3.349969 5 C py 246 -3.245789 11 N s
196 2.879322 9 C s 38 -2.752917 2 N px
161 2.757383 7 N py 41 -2.656301 2 N s
134 -2.527530 6 N py 68 -2.437541 3 O s
Vector 134 Occ=0.000000D+00 E= 7.954917D-01
MO Center= 4.6D-01, 1.2D-01, -7.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.702476 3 O s 159 -4.318499 7 N s
132 3.780937 6 N s 44 -2.788525 2 N pz
101 -2.503041 5 C s 135 -2.197319 6 N pz
38 2.142041 2 N px 41 -1.745919 2 N s
37 -1.641195 2 N s 40 -1.612579 2 N pz
Vector 135 Occ=0.000000D+00 E= 8.123810D-01
MO Center= -1.5D-02, -3.8D-02, 7.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.391386 7 N s 132 21.045587 6 N s
135 -6.796406 6 N pz 162 -5.321467 7 N pz
14 -4.447679 1 O s 43 -4.196787 2 N py
101 4.078266 5 C s 133 3.580345 6 N px
41 3.508164 2 N s 192 3.523672 9 C s
Vector 136 Occ=0.000000D+00 E= 8.212827D-01
MO Center= 1.0D+00, 4.8D-01, -1.8D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.152158 9 C s 105 3.801010 5 C s
68 3.623771 3 O s 196 -3.038106 9 C s
219 -2.962099 10 O s 14 -2.712732 1 O s
223 -2.722201 10 O s 220 2.507500 10 O px
101 -2.354421 5 C s 197 2.324176 9 C px
Vector 137 Occ=0.000000D+00 E= 8.265427D-01
MO Center= 9.2D-01, 5.4D-01, -2.0D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.925398 9 C s 105 7.604719 5 C s
132 -7.103448 6 N s 159 7.034062 7 N s
196 -6.331803 9 C s 223 -5.602866 10 O s
68 -5.510313 3 O s 37 4.737459 2 N s
104 -4.434127 5 C pz 219 -4.439795 10 O s
Vector 138 Occ=0.000000D+00 E= 8.559956D-01
MO Center= 3.2D-01, 3.5D-01, -7.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.973767 7 N s 132 -7.319387 6 N s
14 3.285151 1 O s 135 2.872114 6 N pz
101 -2.681757 5 C s 246 2.463489 11 N s
162 2.152421 7 N pz 192 -2.047397 9 C s
43 1.851140 2 N py 37 1.814822 2 N s
Vector 139 Occ=0.000000D+00 E= 8.667002D-01
MO Center= 4.5D-01, 4.1D-01, -8.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.891919 7 N s 132 -5.902225 6 N s
246 3.695434 11 N s 37 3.187150 2 N s
105 -2.994366 5 C s 101 -2.931097 5 C s
135 2.664238 6 N pz 192 -2.521835 9 C s
162 2.181250 7 N pz 196 2.054735 9 C s
Vector 140 Occ=0.000000D+00 E= 8.910662D-01
MO Center= 2.0D-01, -2.2D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.136693 5 C s 105 6.290196 5 C s
246 -6.098099 11 N s 37 -5.801816 2 N s
250 -5.784366 11 N s 159 5.743651 7 N s
132 -5.379605 6 N s 155 -4.380559 7 N s
196 -4.183538 9 C s 68 3.973135 3 O s
Vector 141 Occ=0.000000D+00 E= 9.174836D-01
MO Center= -2.6D-02, 5.8D-01, -3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.067251 6 N s 159 -9.934617 7 N s
128 -7.347155 6 N s 196 6.787635 9 C s
155 6.136080 7 N s 101 6.026595 5 C s
103 5.653043 5 C py 41 -5.499666 2 N s
105 -5.301524 5 C s 192 -4.967477 9 C s
Vector 142 Occ=0.000000D+00 E= 9.352046D-01
MO Center= -1.5D-01, -9.0D-01, 4.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.979874 5 C s 192 -4.094797 9 C s
249 -3.863420 11 N pz 104 -3.503467 5 C pz
41 -2.738783 2 N s 10 -2.609377 1 O s
14 2.614330 1 O s 247 2.566559 11 N px
159 -2.351132 7 N s 276 2.280506 13 H s
Vector 143 Occ=0.000000D+00 E= 9.719083D-01
MO Center= -3.2D-01, -1.9D-01, 5.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.813130 2 N s 104 -6.566059 5 C pz
37 6.508938 2 N s 159 -5.974592 7 N s
246 -5.009405 11 N s 250 -4.313773 11 N s
192 3.905931 9 C s 196 3.869690 9 C s
132 3.722917 6 N s 102 3.633722 5 C px
Vector 144 Occ=0.000000D+00 E= 9.896879D-01
MO Center= -4.3D-01, -1.2D-01, 9.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.222127 9 C s 84 3.902101 4 H s
128 3.038835 6 N s 159 -2.872155 7 N s
249 -2.705581 11 N pz 161 -2.605320 7 N py
71 -2.462612 3 O pz 158 -2.393471 7 N pz
175 2.283929 8 H s 41 -2.182470 2 N s
Vector 145 Occ=0.000000D+00 E= 1.008501D+00
MO Center= 2.6D-01, -3.5D-01, -4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.047464 5 C s 192 -7.266418 9 C s
249 -5.799688 11 N pz 194 5.553954 9 C py
246 3.538181 11 N s 37 -3.466716 2 N s
68 3.400837 3 O s 159 3.311752 7 N s
128 -3.141664 6 N s 132 -3.135963 6 N s
Vector 146 Occ=0.000000D+00 E= 1.024543D+00
MO Center= -4.1D-02, 2.8D-02, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.569957 7 N s 132 -7.124767 6 N s
128 4.603934 6 N s 161 -3.710278 7 N py
101 3.359230 5 C s 194 -3.127036 9 C py
158 -2.884541 7 N pz 252 -2.823394 11 N py
155 -2.412722 7 N s 246 -2.369646 11 N s
Vector 147 Occ=0.000000D+00 E= 1.040821D+00
MO Center= 1.6D-01, -2.2D-01, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.879957 7 N s 132 -7.370276 6 N s
192 -5.598910 9 C s 101 4.412023 5 C s
135 2.587150 6 N pz 249 -2.458732 11 N pz
158 -2.087369 7 N pz 162 2.092312 7 N pz
276 -2.076000 13 H s 195 -1.852545 9 C pz
Vector 148 Occ=0.000000D+00 E= 1.053695D+00
MO Center= 2.9D-03, 6.1D-01, -4.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.937768 6 N s 158 -6.363697 7 N pz
192 -4.668644 9 C s 159 4.283914 7 N s
156 3.835398 7 N px 194 -3.524220 9 C py
266 3.148615 12 H s 131 -2.921807 6 N pz
41 -2.366137 2 N s 252 2.245749 11 N py
Vector 149 Occ=0.000000D+00 E= 1.065426D+00
MO Center= -2.2D-01, -4.9D-01, 7.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.341798 5 C s 159 5.466386 7 N s
37 -5.420632 2 N s 105 4.938824 5 C s
196 -4.750300 9 C s 132 -4.232539 6 N s
84 -3.463189 4 H s 108 -2.896901 5 C pz
103 -2.673020 5 C py 104 2.434732 5 C pz
Vector 150 Occ=0.000000D+00 E= 1.082216D+00
MO Center= 5.8D-01, 3.5D-01, -1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.544889 11 N s 250 6.252362 11 N s
266 -4.227951 12 H s 155 -4.106382 7 N s
159 -4.033544 7 N s 175 3.279713 8 H s
194 2.544431 9 C py 192 -2.438762 9 C s
105 -2.313285 5 C s 104 1.960044 5 C pz
Vector 151 Occ=0.000000D+00 E= 1.129147D+00
MO Center= -3.5D-02, -1.1D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.496081 6 N s 159 -4.125165 7 N s
192 4.011677 9 C s 155 3.874860 7 N s
248 -3.397576 11 N py 194 -2.927397 9 C py
103 2.867539 5 C py 249 2.833727 11 N pz
39 -2.600396 2 N py 162 -2.535427 7 N pz
Vector 152 Occ=0.000000D+00 E= 1.168422D+00
MO Center= 1.3D-01, 6.4D-01, -5.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.050812 1 O s 101 3.111609 5 C s
103 -2.949605 5 C py 41 -2.730515 2 N s
68 -2.703262 3 O s 249 -2.616787 11 N pz
43 2.583365 2 N py 194 2.501187 9 C py
175 -2.448202 8 H s 248 2.218770 11 N py
Vector 153 Occ=0.000000D+00 E= 1.178083D+00
MO Center= 3.2D-01, 6.1D-01, -7.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.722208 6 N s 14 2.988527 1 O s
175 -3.002419 8 H s 219 -2.549651 10 O s
101 2.427499 5 C s 161 2.383109 7 N py
68 -2.329258 3 O s 103 -2.250774 5 C py
159 -2.155672 7 N s 249 -2.082685 11 N pz
Vector 154 Occ=0.000000D+00 E= 1.236328D+00
MO Center= -2.4D-01, -1.3D+00, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.100295 2 N s 14 -10.787871 1 O s
68 -8.876880 3 O s 132 -5.092787 6 N s
159 5.085811 7 N s 108 -4.504066 5 C pz
10 4.434086 1 O s 196 -3.665527 9 C s
252 -3.559923 11 N py 266 -3.504871 12 H s
Vector 155 Occ=0.000000D+00 E= 1.242014D+00
MO Center= 1.0D-02, 2.6D-01, -2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.744922 3 O s 41 -5.158257 2 N s
159 -3.181458 7 N s 132 3.157090 6 N s
64 -2.434388 3 O s 44 -2.278079 2 N pz
42 2.145801 2 N px 250 -1.833904 11 N s
71 -1.417820 3 O pz 37 1.378994 2 N s
Vector 156 Occ=0.000000D+00 E= 1.266306D+00
MO Center= 2.2D-01, 4.4D-01, -5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 4.034753 7 N py 37 -3.273304 2 N s
161 3.173172 7 N py 104 3.045676 5 C pz
194 3.045786 9 C py 101 2.977680 5 C s
175 -2.893007 8 H s 250 2.903803 11 N s
192 2.840179 9 C s 155 -2.711069 7 N s
Vector 157 Occ=0.000000D+00 E= 1.287516D+00
MO Center= -1.3D-01, -2.2D-02, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.213196 9 C s 68 6.734332 3 O s
14 -5.258624 1 O s 43 -3.916201 2 N py
248 -3.830309 11 N py 155 -3.547800 7 N s
132 3.451882 6 N s 157 3.153837 7 N py
246 -3.131907 11 N s 64 -3.009870 3 O s
Vector 158 Occ=0.000000D+00 E= 1.308189D+00
MO Center= 1.9D-01, 2.1D-01, -3.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.175040 3 O s 14 -4.814703 1 O s
43 -4.649790 2 N py 219 4.195786 10 O s
192 -3.641980 9 C s 195 3.409450 9 C pz
42 3.100704 2 N px 105 2.872382 5 C s
196 -2.868576 9 C s 246 2.797986 11 N s
Vector 159 Occ=0.000000D+00 E= 1.320933D+00
MO Center= 1.5D-02, 1.1D-01, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.162278 1 O s 196 -5.465887 9 C s
105 4.961820 5 C s 68 -4.547959 3 O s
159 3.569003 7 N s 132 -3.341614 6 N s
246 3.154887 11 N s 42 -2.842212 2 N px
104 2.757943 5 C pz 250 2.708725 11 N s
Vector 160 Occ=0.000000D+00 E= 1.330343D+00
MO Center= -4.3D-01, -3.5D-01, 9.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.141912 9 C s 68 4.037513 3 O s
246 3.849368 11 N s 41 -2.839149 2 N s
132 -2.824040 6 N s 40 -2.493745 2 N pz
155 -2.232767 7 N s 103 2.043012 5 C py
194 1.907234 9 C py 159 1.887031 7 N s
Vector 161 Occ=0.000000D+00 E= 1.360059D+00
MO Center= -3.6D-02, -5.2D-01, 3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.827720 2 N s 104 -9.300068 5 C pz
101 -8.201647 5 C s 192 6.692677 9 C s
103 6.179473 5 C py 40 -5.906644 2 N pz
41 5.629716 2 N s 102 3.873727 5 C px
39 3.813746 2 N py 105 -3.827356 5 C s
Vector 162 Occ=0.000000D+00 E= 1.371040D+00
MO Center= -8.3D-02, 9.3D-02, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.299244 6 N s 68 3.890235 3 O s
192 -3.851747 9 C s 159 -3.731918 7 N s
14 -3.712156 1 O s 132 3.423497 6 N s
101 -2.550935 5 C s 103 -2.458341 5 C py
43 -2.413994 2 N py 219 2.409460 10 O s
Vector 163 Occ=0.000000D+00 E= 1.383913D+00
MO Center= -6.7D-02, -7.3D-03, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.880643 3 O s 14 -7.418479 1 O s
43 -5.482483 2 N py 219 -4.825711 10 O s
132 4.598723 6 N s 42 4.247225 2 N px
195 -4.158048 9 C pz 196 3.944983 9 C s
44 -3.838642 2 N pz 192 3.833498 9 C s
Vector 164 Occ=0.000000D+00 E= 1.403433D+00
MO Center= 2.4D-01, -2.2D-01, -3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.375206 5 C s 132 -7.398914 6 N s
159 7.362167 7 N s 219 5.781079 10 O s
105 5.667334 5 C s 37 -5.347544 2 N s
192 -5.153085 9 C s 195 4.732571 9 C pz
250 -4.753491 11 N s 246 -4.077252 11 N s
Vector 165 Occ=0.000000D+00 E= 1.411119D+00
MO Center= -1.8D-01, 9.6D-02, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.370694 5 C s 128 -5.938480 6 N s
37 -5.188287 2 N s 68 -5.172431 3 O s
246 -3.785960 11 N s 158 3.444673 7 N pz
44 3.320356 2 N pz 105 3.030483 5 C s
192 3.016311 9 C s 42 -2.843743 2 N px
Vector 166 Occ=0.000000D+00 E= 1.480353D+00
MO Center= -2.6D-01, -4.1D-01, 6.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.706037 2 N s 132 6.486429 6 N s
101 -6.306821 5 C s 104 -5.377915 5 C pz
159 -4.842403 7 N s 39 4.558126 2 N py
128 4.377114 6 N s 102 3.932363 5 C px
105 -3.356896 5 C s 103 -3.104470 5 C py
Vector 167 Occ=0.000000D+00 E= 1.495488D+00
MO Center= 4.5D-01, 5.0D-01, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.993945 5 C s 128 -2.574078 6 N s
37 -2.201361 2 N s 14 -1.879001 1 O s
155 1.739604 7 N s 43 -1.608645 2 N py
192 -1.414370 9 C s 246 1.293840 11 N s
10 1.241692 1 O s 41 1.054093 2 N s
Vector 168 Occ=0.000000D+00 E= 1.538469D+00
MO Center= 5.0D-02, 1.5D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 8.355972 6 N s 155 -7.580902 7 N s
41 -6.775033 2 N s 37 -6.090166 2 N s
159 5.373007 7 N s 246 -4.710661 11 N s
265 4.609880 12 H s 131 -4.329993 6 N pz
104 3.607489 5 C pz 248 3.568590 11 N py
Vector 169 Occ=0.000000D+00 E= 1.597605D+00
MO Center= -3.1D-01, -7.9D-02, 5.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.395148 5 C s 128 -7.691429 6 N s
246 -4.288718 11 N s 41 -4.103829 2 N s
37 -3.700327 2 N s 192 2.877457 9 C s
132 -2.387024 6 N s 219 -2.393692 10 O s
130 2.252294 6 N py 103 2.219946 5 C py
Vector 170 Occ=0.000000D+00 E= 1.608540D+00
MO Center= -2.1D-01, 3.8D-02, 4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.322316 5 C s 246 -6.346516 11 N s
192 5.811161 9 C s 128 -4.755218 6 N s
103 2.575500 5 C py 248 -2.465854 11 N py
250 -2.286581 11 N s 130 2.202882 6 N py
68 2.082867 3 O s 104 -2.032675 5 C pz
Vector 171 Occ=0.000000D+00 E= 1.629473D+00
MO Center= 4.6D-01, 4.5D-01, -9.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.008162 11 N s 192 -10.754217 9 C s
132 -9.742973 6 N s 155 8.239008 7 N s
159 7.935159 7 N s 103 6.845843 5 C py
128 -6.591830 6 N s 195 -6.534310 9 C pz
101 -5.403582 5 C s 37 4.839656 2 N s
Vector 172 Occ=0.000000D+00 E= 1.655847D+00
MO Center= -1.0D-01, 7.2D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.893343 7 N s 155 -15.101010 7 N s
132 -14.063412 6 N s 128 11.402408 6 N s
131 -5.535722 6 N pz 135 5.069762 6 N pz
162 4.717590 7 N pz 158 -4.654863 7 N pz
246 4.106079 11 N s 101 -3.753625 5 C s
Vector 173 Occ=0.000000D+00 E= 1.661229D+00
MO Center= 1.9D-01, -7.0D-01, 1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.569151 11 N s 192 -4.577361 9 C s
250 4.271115 11 N s 105 -3.882715 5 C s
196 3.267785 9 C s 195 -2.950905 9 C pz
159 -2.794589 7 N s 108 2.670633 5 C pz
128 -2.582077 6 N s 194 2.481144 9 C py
Vector 174 Occ=0.000000D+00 E= 1.736357D+00
MO Center= 1.5D-01, 7.0D-01, -5.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.105580 11 N s 192 -5.020236 9 C s
196 -4.316650 9 C s 155 -4.267069 7 N s
174 3.999467 8 H s 161 -3.755765 7 N py
195 -3.402141 9 C pz 157 -3.188686 7 N py
175 2.706429 8 H s 37 -2.660442 2 N s
Vector 175 Occ=0.000000D+00 E= 1.761633D+00
MO Center= -2.2D-01, -8.1D-01, 9.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.884002 6 N s 159 -4.881298 7 N s
275 3.562162 13 H s 10 -3.405668 1 O s
37 2.414105 2 N s 11 2.280304 1 O px
135 -2.211058 6 N pz 101 -2.028419 5 C s
174 1.963133 8 H s 130 -1.839268 6 N py
Vector 176 Occ=0.000000D+00 E= 1.783474D+00
MO Center= 1.0D+00, 7.1D-01, -1.9D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.201260 7 N s 207 1.569944 9 C d 0
128 1.462496 6 N s 220 1.271030 10 O px
155 -1.104995 7 N s 275 1.081108 13 H s
132 -1.074321 6 N s 10 -0.984906 1 O s
134 -0.949645 6 N py 234 0.907958 10 O d 0
Vector 177 Occ=0.000000D+00 E= 1.829995D+00
MO Center= 1.9D-02, -2.4D-01, -3.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.894391 6 N s 155 -4.654882 7 N s
159 3.774853 7 N s 103 -3.665178 5 C py
41 -3.258378 2 N s 37 -3.147252 2 N s
104 3.071943 5 C pz 275 2.576032 13 H s
265 2.479120 12 H s 174 2.381351 8 H s
Vector 178 Occ=0.000000D+00 E= 1.880379D+00
MO Center= -2.6D-01, -3.2D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.022359 5 C s 83 -4.512389 4 H s
105 4.229893 5 C s 132 -4.136578 6 N s
64 3.757391 3 O s 41 -3.233859 2 N s
250 -3.115931 11 N s 128 -2.998476 6 N s
14 2.861485 1 O s 159 2.858939 7 N s
Vector 179 Occ=0.000000D+00 E= 1.899216D+00
MO Center= -8.8D-02, -4.5D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.328882 2 N s 275 4.223918 13 H s
41 3.830232 2 N s 101 -3.840352 5 C s
10 -3.519209 1 O s 103 3.535629 5 C py
174 -3.509975 8 H s 246 -3.182538 11 N s
155 2.865375 7 N s 104 -2.766803 5 C pz
Vector 180 Occ=0.000000D+00 E= 1.939710D+00
MO Center= -3.8D-01, -6.7D-01, 9.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.139866 3 O s 83 -4.560086 4 H s
250 4.413148 11 N s 41 -4.031642 2 N s
39 -3.650425 2 N py 104 3.407243 5 C pz
12 -2.541256 1 O py 265 2.515869 12 H s
102 -2.369959 5 C px 10 -2.298755 1 O s
Vector 181 Occ=0.000000D+00 E= 2.014703D+00
MO Center= -3.7D-01, -1.1D+00, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.912899 1 O s 39 5.088683 2 N py
37 -4.549443 2 N s 83 -3.634347 4 H s
103 -2.914756 5 C py 38 -2.811772 2 N px
275 -2.620520 13 H s 67 2.565024 3 O pz
11 -2.542472 1 O px 12 2.279527 1 O py
Vector 182 Occ=0.000000D+00 E= 2.051191D+00
MO Center= -8.7D-01, -5.6D-01, 1.7D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.181566 3 O s 37 -6.180547 2 N s
41 4.797237 2 N s 132 -3.970324 6 N s
40 -3.239279 2 N pz 128 -2.821261 6 N s
159 2.819404 7 N s 246 2.609159 11 N s
38 2.532452 2 N px 103 2.418232 5 C py
Vector 183 Occ=0.000000D+00 E= 2.135364D+00
MO Center= -1.2D-01, -6.8D-01, 5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.747369 2 N s 41 -3.734131 2 N s
64 -3.218313 3 O s 132 -2.936783 6 N s
101 -2.816916 5 C s 159 2.809937 7 N s
196 2.144766 9 C s 108 1.814194 5 C pz
12 -1.785652 1 O py 10 -1.709559 1 O s
Vector 184 Occ=0.000000D+00 E= 2.180156D+00
MO Center= 1.0D-01, 3.7D-02, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.076351 2 N s 37 -4.433676 2 N s
196 -3.196290 9 C s 64 3.071213 3 O s
108 -2.706396 5 C pz 68 -2.439175 3 O s
105 2.191531 5 C s 107 1.966539 5 C py
44 1.629109 2 N pz 206 -1.595906 9 C d -1
Vector 185 Occ=0.000000D+00 E= 2.203924D+00
MO Center= -2.2D-02, -1.9D-01, 1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.284766 9 C s 132 3.622288 6 N s
41 -3.480849 2 N s 155 3.239552 7 N s
159 -3.043892 7 N s 68 2.941457 3 O s
219 -2.852428 10 O s 105 -2.795312 5 C s
108 2.583345 5 C pz 37 2.568196 2 N s
Vector 186 Occ=0.000000D+00 E= 2.283401D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.674348 10 O s 192 9.267717 9 C s
195 -4.973943 9 C pz 222 -4.666613 10 O pz
223 -4.604646 10 O s 159 -3.913117 7 N s
132 3.263648 6 N s 104 -3.208289 5 C pz
128 -3.093130 6 N s 193 2.616420 9 C px
Vector 187 Occ=0.000000D+00 E= 2.335118D+00
MO Center= -2.4D-01, -1.1D+00, 7.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.594659 1 O s 192 -2.542155 9 C s
41 -2.390274 2 N s 43 2.316111 2 N py
37 -1.511367 2 N s 107 -1.367450 5 C py
219 1.359652 10 O s 12 1.337521 1 O py
132 -1.302787 6 N s 159 1.308139 7 N s
Vector 188 Occ=0.000000D+00 E= 2.398815D+00
MO Center= 5.3D-01, 2.3D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.679754 1 O s 43 1.439493 2 N py
189 -1.410178 9 C px 41 -1.382231 2 N s
192 -1.175325 9 C s 42 -1.047352 2 N px
276 1.008418 13 H s 68 -0.948361 3 O s
185 0.950864 9 C px 159 -0.854961 7 N s
Vector 189 Occ=0.000000D+00 E= 2.430273D+00
MO Center= -1.0D+00, -9.1D-01, 2.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.825258 2 N s 68 -5.442350 3 O s
108 -4.455181 5 C pz 196 -2.880740 9 C s
44 2.692837 2 N pz 14 -2.352189 1 O s
250 -2.292594 11 N s 104 -2.140552 5 C pz
106 2.000601 5 C px 39 1.924430 2 N py
Vector 190 Occ=0.000000D+00 E= 2.477256D+00
MO Center= -1.1D-02, -4.0D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.942601 1 O s 43 1.709848 2 N py
42 -1.582015 2 N px 68 -1.445983 3 O s
98 -1.105827 5 C px 102 0.977006 5 C px
106 0.905397 5 C px 159 -0.865333 7 N s
189 0.841413 9 C px 128 0.772375 6 N s
Vector 191 Occ=0.000000D+00 E= 2.601642D+00
MO Center= 4.1D-01, 6.3D-01, -9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.437483 12 H s 248 4.173101 11 N py
101 -4.031242 5 C s 159 -4.035366 7 N s
105 -3.884333 5 C s 132 3.889471 6 N s
174 -3.758093 8 H s 157 3.544898 7 N py
250 2.732721 11 N s 196 2.194261 9 C s
Vector 192 Occ=0.000000D+00 E= 2.770721D+00
MO Center= 2.6D-01, 9.1D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.376341 7 N s 132 -7.566651 6 N s
250 6.333382 11 N s 192 -5.743208 9 C s
246 4.749006 11 N s 174 4.470112 8 H s
157 -4.231253 7 N py 41 -3.402915 2 N s
248 3.229357 11 N py 101 -3.036585 5 C s
Vector 193 Occ=0.000000D+00 E= 2.838688D+00
MO Center= 4.0D-01, 3.1D-01, -8.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.663130 1 O s 200 0.659804 9 C d -2
101 0.604862 5 C s 43 0.591498 2 N py
109 -0.517265 5 C d -2 275 0.517784 13 H s
68 -0.483223 3 O s 42 -0.444014 2 N px
128 -0.430838 6 N s 201 0.411391 9 C d -1
Vector 194 Occ=0.000000D+00 E= 2.855350D+00
MO Center= 2.6D-01, 2.8D-01, -6.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.539321 7 N s 132 -3.223880 6 N s
246 2.840260 11 N s 192 -2.337642 9 C s
155 -1.410139 7 N s 135 1.277294 6 N pz
219 1.109229 10 O s 196 -1.022429 9 C s
104 0.951428 5 C pz 101 -0.941298 5 C s
Vector 195 Occ=0.000000D+00 E= 2.881703D+00
MO Center= 5.4D-01, 4.1D-01, -9.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.896896 11 N s 128 -2.319183 6 N s
246 -2.255770 11 N s 155 2.184856 7 N s
105 -2.047643 5 C s 41 -2.014684 2 N s
192 1.931348 9 C s 219 -1.753163 10 O s
108 1.717843 5 C pz 159 -1.725410 7 N s
Vector 196 Occ=0.000000D+00 E= 2.908557D+00
MO Center= 3.5D-01, 1.5D-01, -6.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.439625 5 C s 192 -1.339872 9 C s
41 1.209742 2 N s 250 -1.055926 11 N s
219 0.986315 10 O s 265 -0.768014 12 H s
246 0.750169 11 N s 37 -0.697199 2 N s
191 0.665578 9 C pz 108 -0.658109 5 C pz
Vector 197 Occ=0.000000D+00 E= 2.942750D+00
MO Center= 2.7D-01, 7.0D-03, -4.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.024011 5 C s 128 -2.817239 6 N s
37 -2.391766 2 N s 155 2.190023 7 N s
246 -1.937319 11 N s 250 1.919778 11 N s
41 1.786663 2 N s 105 -1.601876 5 C s
223 -1.419523 10 O s 190 -1.360440 9 C py
Vector 198 Occ=0.000000D+00 E= 3.009018D+00
MO Center= 4.8D-01, 4.1D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.001707 7 N s 128 1.941483 6 N s
103 -1.476109 5 C py 37 -1.274697 2 N s
132 1.092006 6 N s 130 -0.850544 6 N py
99 -0.835009 5 C py 249 -0.828512 11 N pz
101 0.805969 5 C s 116 0.707501 5 C d 0
Vector 199 Occ=0.000000D+00 E= 3.014249D+00
MO Center= 3.3D-01, 5.9D-01, -7.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.429263 7 N s 128 -3.859364 6 N s
103 2.862679 5 C py 37 1.994288 2 N s
130 1.885570 6 N py 190 -1.785130 9 C py
249 1.768869 11 N pz 99 1.654788 5 C py
132 -1.603146 6 N s 40 -1.541359 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.085614D+00
MO Center= 4.8D-01, 3.9D-01, -9.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -2.099448 11 N s 159 1.934681 7 N s
157 -1.628203 7 N py 101 1.604364 5 C s
206 -1.527806 9 C d -1 194 -1.486044 9 C py
161 -1.397305 7 N py 198 -1.174104 9 C py
41 1.077856 2 N s 174 1.011844 8 H s
Vector 201 Occ=0.000000D+00 E= 3.113582D+00
MO Center= 1.6D-01, -5.1D-02, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.126069 5 C s 128 -2.639169 6 N s
37 2.506310 2 N s 132 -1.904068 6 N s
265 -1.905085 12 H s 103 1.776232 5 C py
248 -1.674367 11 N py 68 1.635955 3 O s
250 -1.626525 11 N s 104 -1.568198 5 C pz
Vector 202 Occ=0.000000D+00 E= 3.130297D+00
MO Center= 4.0D-01, 1.5D-01, -7.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.539018 5 C s 192 -4.406690 9 C s
159 -4.024677 7 N s 132 3.494624 6 N s
249 -2.927356 11 N pz 246 -1.723027 11 N s
104 -1.698200 5 C pz 41 -1.685672 2 N s
195 -1.640279 9 C pz 196 1.599094 9 C s
Vector 203 Occ=0.000000D+00 E= 3.185958D+00
MO Center= 1.9D-02, 1.6D+00, -6.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.335545 7 N s 132 -1.177197 6 N s
152 -0.853576 7 N px 101 0.820899 5 C s
246 -0.757856 11 N s 41 -0.708943 2 N s
148 0.711148 7 N px 105 0.702267 5 C s
14 0.658043 1 O s 154 -0.601803 7 N pz
Vector 204 Occ=0.000000D+00 E= 3.215021D+00
MO Center= -5.1D-02, 1.4D-01, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.878742 7 N s 246 -3.773981 11 N s
132 -3.185672 6 N s 101 3.080217 5 C s
37 2.545087 2 N s 250 -2.483568 11 N s
104 -2.422442 5 C pz 41 -2.352440 2 N s
248 -2.281202 11 N py 249 -1.819269 11 N pz
Vector 205 Occ=0.000000D+00 E= 3.244529D+00
MO Center= 2.8D-02, 2.5D-03, -7.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.469244 2 N s 248 -4.152700 11 N py
250 -4.058412 11 N s 132 -3.624679 6 N s
37 -2.839818 2 N s 101 2.805827 5 C s
155 -2.751508 7 N s 105 2.712823 5 C s
195 2.667560 9 C pz 196 -2.506789 9 C s
Vector 206 Occ=0.000000D+00 E= 3.302838D+00
MO Center= 3.5D-01, 3.9D-02, -6.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.488083 11 N s 37 -3.747189 2 N s
219 -3.491855 10 O s 191 -2.348675 9 C pz
195 -2.160277 9 C pz 101 2.055549 5 C s
104 1.938956 5 C pz 39 -1.830196 2 N py
100 1.660694 5 C pz 248 1.587612 11 N py
Vector 207 Occ=0.000000D+00 E= 3.338361D+00
MO Center= 6.0D-01, -6.0D-01, -7.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.825134 11 N s 41 -1.358900 2 N s
250 1.242902 11 N s 248 1.211745 11 N py
104 0.919591 5 C pz 159 0.920109 7 N s
37 -0.867331 2 N s 195 -0.854843 9 C pz
219 -0.822638 10 O s 243 0.785003 11 N px
Vector 208 Occ=0.000000D+00 E= 3.380054D+00
MO Center= -7.1D-01, -8.3D-01, 1.7D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.404917 7 N s 132 -3.971079 6 N s
246 -2.122313 11 N s 41 -1.702520 2 N s
135 1.608089 6 N pz 68 1.550463 3 O s
101 1.484037 5 C s 250 -1.399620 11 N s
195 1.249491 9 C pz 248 -1.227445 11 N py
Vector 209 Occ=0.000000D+00 E= 3.399516D+00
MO Center= -4.9D-01, -4.8D-01, 9.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.667483 7 N s 132 -4.939590 6 N s
41 -3.175198 2 N s 246 -2.064581 11 N s
135 2.051804 6 N pz 162 1.521038 7 N pz
101 1.386620 5 C s 134 -1.231074 6 N py
105 1.136889 5 C s 219 1.097761 10 O s
Vector 210 Occ=0.000000D+00 E= 3.432868D+00
MO Center= -3.6D-01, 5.1D-01, 3.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.563763 11 N s 41 1.453809 2 N s
175 -0.993946 8 H s 161 0.967797 7 N py
103 0.924993 5 C py 64 0.908547 3 O s
159 0.853719 7 N s 125 -0.795360 6 N px
252 0.757876 11 N py 38 0.698388 2 N px
Vector 211 Occ=0.000000D+00 E= 3.439593D+00
MO Center= -6.0D-01, -1.0D-01, 1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.806129 7 N s 132 -1.335630 6 N s
135 1.325473 6 N pz 175 -0.994069 8 H s
161 0.954073 7 N py 42 0.944334 2 N px
252 0.896237 11 N py 103 0.851335 5 C py
14 -0.820608 1 O s 41 0.788039 2 N s
Vector 212 Occ=0.000000D+00 E= 3.504019D+00
MO Center= 3.0D-01, 5.2D-01, -7.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.722140 6 N s 159 -2.463155 7 N s
192 1.785764 9 C s 41 -1.724444 2 N s
175 -1.663280 8 H s 161 1.578981 7 N py
219 -1.337057 10 O s 266 1.325493 12 H s
157 1.170595 7 N py 252 1.121479 11 N py
Vector 213 Occ=0.000000D+00 E= 3.549327D+00
MO Center= -5.2D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.247068 5 C s 192 1.216591 9 C s
43 -1.025133 2 N py 132 1.014499 6 N s
250 -1.015091 11 N s 159 -0.899617 7 N s
278 -0.872588 13 H px 248 -0.856980 11 N py
246 -0.833494 11 N s 14 -0.733244 1 O s
Vector 214 Occ=0.000000D+00 E= 3.567862D+00
MO Center= -6.1D-02, -2.2D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.502364 7 N s 132 -1.932879 6 N s
249 1.704251 11 N pz 104 1.330129 5 C pz
266 1.250028 12 H s 219 1.234904 10 O s
115 -1.195337 5 C d -1 192 -1.094858 9 C s
128 1.004986 6 N s 43 0.986812 2 N py
Vector 215 Occ=0.000000D+00 E= 3.576626D+00
MO Center= -1.3D-01, 5.8D-01, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.138258 11 N s 159 -0.934167 7 N s
152 0.746663 7 N px 128 -0.680778 6 N s
156 -0.657484 7 N px 37 0.617222 2 N s
125 -0.619378 6 N px 104 -0.616018 5 C pz
247 0.610770 11 N px 155 0.581566 7 N s
Vector 216 Occ=0.000000D+00 E= 3.631129D+00
MO Center= 6.0D-01, -3.8D-01, -8.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.124765 11 N s 132 1.110306 6 N s
159 -1.082045 7 N s 247 -0.907637 11 N px
249 -0.879972 11 N pz 248 -0.857079 11 N py
37 0.844279 2 N s 243 0.837613 11 N px
102 0.756306 5 C px 246 -0.746306 11 N s
Vector 217 Occ=0.000000D+00 E= 3.636562D+00
MO Center= -2.8D-01, -8.2D-02, 5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.600528 6 N s 159 -3.952262 7 N s
37 3.718087 2 N s 105 -2.959687 5 C s
101 -2.608277 5 C s 196 2.446537 9 C s
246 -2.407063 11 N s 192 2.302636 9 C s
104 -2.119340 5 C pz 41 2.063625 2 N s
Vector 218 Occ=0.000000D+00 E= 3.693362D+00
MO Center= 6.3D-03, -1.8D-01, 8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.656964 5 C s 155 -2.988727 7 N s
192 2.529933 9 C s 266 -1.994833 12 H s
246 -1.862640 11 N s 128 1.823213 6 N s
37 -1.486327 2 N s 159 1.230495 7 N s
252 -1.224439 11 N py 157 1.203648 7 N py
Vector 219 Occ=0.000000D+00 E= 3.719671D+00
MO Center= -5.1D-01, -1.5D+00, 1.2D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.530373 7 N s 276 -1.921729 13 H s
132 -1.885555 6 N s 196 -1.419391 9 C s
105 1.371128 5 C s 84 -1.298398 4 H s
39 -1.233612 2 N py 101 1.107189 5 C s
37 -1.056177 2 N s 68 1.003772 3 O s
Vector 220 Occ=0.000000D+00 E= 3.737559D+00
MO Center= -3.1D-01, -1.4D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.567913 2 N s 101 -4.358955 5 C s
159 -3.855212 7 N s 105 -3.208196 5 C s
196 2.872549 9 C s 104 -2.839979 5 C pz
132 2.349428 6 N s 41 2.166810 2 N s
246 -1.836781 11 N s 102 1.706658 5 C px
Vector 221 Occ=0.000000D+00 E= 3.754118D+00
MO Center= -7.9D-01, -3.4D-01, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.258835 11 N s 101 -2.842982 5 C s
192 -2.780923 9 C s 155 2.343860 7 N s
84 2.149507 4 H s 68 -1.852714 3 O s
157 -1.502230 7 N py 195 -1.347167 9 C pz
128 -1.271958 6 N s 41 1.168359 2 N s
Vector 222 Occ=0.000000D+00 E= 3.831265D+00
MO Center= 7.7D-01, -5.5D-01, -1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.134091 9 C s 159 -4.571388 7 N s
132 4.131068 6 N s 196 2.448142 9 C s
248 -2.122452 11 N py 105 -1.985363 5 C s
249 1.864561 11 N pz 128 -1.817672 6 N s
161 1.608399 7 N py 103 1.531008 5 C py
Vector 223 Occ=0.000000D+00 E= 3.845751D+00
MO Center= 1.6D-01, 9.5D-01, -6.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.467075 5 C s 192 4.472939 9 C s
159 2.987693 7 N s 246 -2.920855 11 N s
132 -2.656626 6 N s 250 -2.534724 11 N s
105 2.130359 5 C s 158 2.099533 7 N pz
249 -2.081059 11 N pz 248 -1.850390 11 N py
Vector 224 Occ=0.000000D+00 E= 3.908049D+00
MO Center= -4.2D-01, -3.0D-01, 8.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.922384 6 N s 159 -4.019505 7 N s
246 -2.028154 11 N s 128 1.965997 6 N s
155 -1.810023 7 N s 250 -1.793536 11 N s
192 1.678316 9 C s 158 -1.585631 7 N pz
10 -1.523914 1 O s 35 -1.470578 2 N py
Vector 225 Occ=0.000000D+00 E= 4.093133D+00
MO Center= -2.7D-01, 1.3D-01, 4.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.284741 6 N s 155 -2.289225 7 N s
159 1.694611 7 N s 101 -1.515485 5 C s
246 -1.455101 11 N s 158 -1.423306 7 N pz
103 -1.366974 5 C py 131 -1.165471 6 N pz
132 -1.165229 6 N s 36 -1.093932 2 N pz
Vector 226 Occ=0.000000D+00 E= 4.278108D+00
MO Center= -3.5D-01, 1.5D-01, 5.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.542528 6 N s 159 4.633058 7 N s
155 -3.835744 7 N s 132 -3.607265 6 N s
41 2.063179 2 N s 158 -1.903036 7 N pz
68 -1.883081 3 O s 37 -1.795364 2 N s
192 1.550021 9 C s 131 -1.525740 6 N pz
Vector 227 Occ=0.000000D+00 E= 4.321532D+00
MO Center= -1.1D-01, 1.5D+00, -4.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 0.663054 7 N d 0 192 0.565179 9 C s
155 -0.550517 7 N s 138 -0.504151 6 N d 0
170 -0.448060 7 N d 0 128 0.434134 6 N s
139 0.395218 6 N d 1 167 -0.396822 7 N d 2
219 -0.348787 10 O s 166 -0.334319 7 N d 1
Vector 228 Occ=0.000000D+00 E= 4.327227D+00
MO Center= 3.4D-01, 1.1D+00, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.746954 6 N s 159 -3.416627 7 N s
192 -2.601643 9 C s 155 2.528554 7 N s
196 2.149821 9 C s 105 -2.090558 5 C s
219 1.989136 10 O s 128 -1.717323 6 N s
174 -1.578135 8 H s 246 1.235567 11 N s
Vector 229 Occ=0.000000D+00 E= 4.364471D+00
MO Center= -1.3D-01, 4.9D-01, 2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.518359 5 C s 37 -4.100470 2 N s
155 2.142925 7 N s 128 -1.791022 6 N s
159 -1.676823 7 N s 103 -1.586835 5 C py
158 1.399762 7 N pz 246 -1.381441 11 N s
40 1.361871 2 N pz 131 1.149762 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414941D+00
MO Center= -2.7D-01, 8.2D-01, 1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.511242 6 N d -2 163 0.434166 7 N d -2
159 -0.425893 7 N s 137 0.416682 6 N d -1
41 0.405497 2 N s 47 0.395424 2 N d 0
140 -0.396443 6 N d 2 275 -0.390917 13 H s
104 -0.367884 5 C pz 141 -0.346674 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.448577D+00
MO Center= 6.0D-02, -1.5D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.563359 11 N d 0 14 0.468140 1 O s
102 0.406781 5 C px 49 -0.404195 2 N d 2
257 -0.401447 11 N d 1 159 -0.396794 7 N s
261 -0.386370 11 N d 0 43 0.353552 2 N py
54 0.355189 2 N d 2 50 -0.341546 2 N d -2
Vector 232 Occ=0.000000D+00 E= 4.482102D+00
MO Center= -2.6D-01, -7.2D-03, 4.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.758877 1 O s 45 -0.627653 2 N d -2
50 0.613916 2 N d -2 39 0.608616 2 N py
64 -0.605430 3 O s 155 0.438900 7 N s
12 0.432074 1 O py 41 0.398621 2 N s
128 -0.396148 6 N s 103 -0.356452 5 C py
Vector 233 Occ=0.000000D+00 E= 4.523536D+00
MO Center= -3.6D-01, 5.3D-02, 5.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.769310 6 N s 101 -2.019455 5 C s
103 -1.217711 5 C py 155 -1.181817 7 N s
159 0.845165 7 N s 196 -0.692891 9 C s
129 0.684253 6 N px 252 0.677347 11 N py
134 -0.588352 6 N py 158 -0.566257 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.542914D+00
MO Center= -3.9D-02, 3.6D-01, -5.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.429089 5 C s 128 -3.887191 6 N s
155 1.558952 7 N s 103 1.248263 5 C py
37 -1.180404 2 N s 246 -0.997177 11 N s
105 0.988646 5 C s 252 -0.992008 11 N py
131 0.925081 6 N pz 130 0.879238 6 N py
Vector 235 Occ=0.000000D+00 E= 4.563978D+00
MO Center= -5.3D-01, 3.4D-01, 6.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.724125 5 C s 128 -3.439650 6 N s
37 -1.730511 2 N s 105 1.671780 5 C s
155 1.650139 7 N s 246 -1.421553 11 N s
196 -1.052835 9 C s 158 1.006132 7 N pz
68 -0.931119 3 O s 61 0.883949 3 O px
Vector 236 Occ=0.000000D+00 E= 4.578783D+00
MO Center= -8.6D-03, 4.0D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.634105 5 C s 37 -1.626453 2 N s
246 -1.545046 11 N s 128 -1.419542 6 N s
105 1.306343 5 C s 14 -1.177122 1 O s
43 -0.867297 2 N py 192 0.867068 9 C s
250 -0.789098 11 N s 41 0.749027 2 N s
Vector 237 Occ=0.000000D+00 E= 4.591433D+00
MO Center= -2.9D-01, -6.7D-01, 9.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.981163 5 C s 37 -1.843231 2 N s
246 -1.537350 11 N s 159 -1.329753 7 N s
105 1.211784 5 C s 9 -0.946857 1 O pz
14 -0.943762 1 O s 43 -0.819014 2 N py
132 0.812094 6 N s 44 0.775732 2 N pz
Vector 238 Occ=0.000000D+00 E= 4.631169D+00
MO Center= 4.8D-01, 6.1D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.089894 7 N s 132 2.988396 6 N s
159 -2.689514 7 N s 246 -2.233852 11 N s
128 -1.776884 6 N s 131 1.673607 6 N pz
130 -1.549180 6 N py 134 1.538423 6 N py
158 1.530270 7 N pz 135 -1.379112 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.652572D+00
MO Center= 6.7D-01, 3.0D-01, -1.3D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.464663 6 N s 159 -1.247758 7 N s
216 0.901095 10 O px 41 -0.785976 2 N s
212 -0.721029 10 O px 135 -0.650656 6 N pz
220 -0.649694 10 O px 218 0.528346 10 O pz
103 -0.510895 5 C py 259 0.490261 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.679079D+00
MO Center= 9.4D-02, 3.2D-03, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.753788 7 N s 41 0.649380 2 N s
37 0.533072 2 N s 141 0.512800 6 N d -2
114 0.502004 5 C d -2 101 -0.465105 5 C s
136 -0.460518 6 N d -2 262 -0.462347 11 N d 1
132 -0.449463 6 N s 256 -0.441629 11 N d 0
Vector 241 Occ=0.000000D+00 E= 4.696380D+00
MO Center= -2.7D-01, 9.7D-01, 5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.338169 6 N s 159 -5.401544 7 N s
37 -2.228936 2 N s 192 2.055042 9 C s
155 -1.846142 7 N s 130 -1.564506 6 N py
103 -1.494151 5 C py 162 -1.432446 7 N pz
135 -1.324166 6 N pz 195 1.317678 9 C pz
Vector 242 Occ=0.000000D+00 E= 4.729715D+00
MO Center= 6.0D-01, 1.6D-01, -1.1D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.803690 10 O px 212 -0.633989 10 O px
101 -0.593179 5 C s 116 -0.534387 5 C d 0
259 -0.532206 11 N d -2 263 0.494159 11 N d 2
105 -0.489401 5 C s 246 0.481990 11 N s
50 0.479050 2 N d -2 218 0.468845 10 O pz
Vector 243 Occ=0.000000D+00 E= 4.768376D+00
MO Center= -3.1D-01, -4.4D-01, 7.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.827375 5 C s 105 1.379197 5 C s
159 -0.916224 7 N s 246 -0.838427 11 N s
68 -0.779021 3 O s 44 0.718546 2 N pz
42 -0.701310 2 N px 70 0.697149 3 O py
104 -0.683730 5 C pz 84 0.645604 4 H s
Vector 244 Occ=0.000000D+00 E= 4.811680D+00
MO Center= 1.8D-01, 9.2D-01, -6.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.112282 7 N s 105 -2.359424 5 C s
192 -2.006383 9 C s 104 -1.710447 5 C pz
128 -1.619880 6 N s 37 1.495721 2 N s
196 1.362985 9 C s 195 -1.253607 9 C pz
250 1.213951 11 N s 249 -1.126727 11 N pz
Vector 245 Occ=0.000000D+00 E= 4.831462D+00
MO Center= 4.1D-01, -3.1D-02, -6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.320033 5 C s 41 2.218530 2 N s
132 -1.999768 6 N s 128 1.886805 6 N s
37 1.830870 2 N s 155 -1.542804 7 N s
104 -1.380888 5 C pz 40 -1.213509 2 N pz
103 1.096181 5 C py 260 -1.009926 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.875977D+00
MO Center= 4.1D-01, -4.3D-01, -5.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.311652 5 C s 159 2.102142 7 N s
246 -1.792223 11 N s 196 1.094361 9 C s
64 1.077176 3 O s 155 -1.024743 7 N s
41 -1.016237 2 N s 132 -0.980749 6 N s
104 -0.964541 5 C pz 261 -0.894108 11 N d 0
Vector 247 Occ=0.000000D+00 E= 4.915425D+00
MO Center= -2.3D-01, 2.6D-02, 4.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.388711 2 N s 103 1.243062 5 C py
64 1.106371 3 O s 104 -0.995930 5 C pz
68 -0.983871 3 O s 99 0.971150 5 C py
40 -0.938395 2 N pz 132 -0.941609 6 N s
252 -0.883439 11 N py 266 -0.878977 12 H s
Vector 248 Occ=0.000000D+00 E= 4.993233D+00
MO Center= -1.9D-01, 6.3D-01, 6.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.656352 7 N s 132 5.441898 6 N s
135 -2.176333 6 N pz 131 2.095023 6 N pz
128 -2.038895 6 N s 158 2.002516 7 N pz
246 1.905237 11 N s 155 1.642710 7 N s
162 -1.536879 7 N pz 194 1.490514 9 C py
Vector 249 Occ=0.000000D+00 E= 5.010590D+00
MO Center= -1.3D-01, -8.3D-01, 6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.757488 6 N s 10 -1.560155 1 O s
130 -1.342570 6 N py 103 -1.323812 5 C py
101 -1.176539 5 C s 159 -1.180096 7 N s
132 1.159651 6 N s 246 1.152169 11 N s
14 1.145779 1 O s 118 1.129067 5 C d 2
Vector 250 Occ=0.000000D+00 E= 5.065668D+00
MO Center= 9.6D-02, 2.9D-01, -2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.840296 7 N s 104 -2.206381 5 C pz
265 -2.116898 12 H s 37 1.899696 2 N s
128 -1.701844 6 N s 250 -1.690323 11 N s
41 1.677356 2 N s 105 1.609736 5 C s
175 -1.411028 8 H s 161 1.377620 7 N py
Vector 251 Occ=0.000000D+00 E= 5.138159D+00
MO Center= 5.6D-01, 5.9D-01, -1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.432388 7 N s 132 -1.830564 6 N s
194 -1.839136 9 C py 250 -1.654939 11 N s
157 -1.595433 7 N py 174 1.522567 8 H s
206 -1.431687 9 C d -1 244 -1.217298 11 N py
245 1.170606 11 N pz 248 -1.129302 11 N py
Vector 252 Occ=0.000000D+00 E= 5.217087D+00
MO Center= -6.0D-01, -7.8D-01, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.041628 7 N s 132 -3.286194 6 N s
64 1.602694 3 O s 135 1.430708 6 N pz
36 -1.068071 2 N pz 68 -1.064082 3 O s
10 1.046136 1 O s 62 -0.994054 3 O py
162 0.917933 7 N pz 134 -0.847267 6 N py
Vector 253 Occ=0.000000D+00 E= 5.330740D+00
MO Center= 1.8D-03, -1.7D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.077621 2 N s 155 1.941995 7 N s
192 -1.798204 9 C s 14 -1.759372 1 O s
101 -1.649191 5 C s 10 1.618585 1 O s
41 1.435194 2 N s 104 -1.367487 5 C pz
68 1.325920 3 O s 64 -1.265034 3 O s
Vector 254 Occ=0.000000D+00 E= 5.423592D+00
MO Center= 9.9D-02, 5.1D-01, -3.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.802513 7 N s 265 2.742163 12 H s
174 -2.551182 8 H s 250 2.339586 11 N s
128 -2.251989 6 N s 248 1.563812 11 N py
249 1.552002 11 N pz 172 -1.456555 7 N d 2
14 1.416759 1 O s 247 -1.324867 11 N px
Vector 255 Occ=0.000000D+00 E= 5.562077D+00
MO Center= 2.3D-01, -4.1D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.354213 7 N s 246 4.772136 11 N s
132 -4.710517 6 N s 68 -2.352387 3 O s
161 -1.744763 7 N py 196 -1.711768 9 C s
14 1.568133 1 O s 192 -1.555457 9 C s
155 -1.449689 7 N s 104 1.324224 5 C pz
Vector 256 Occ=0.000000D+00 E= 5.599378D+00
MO Center= -1.7D-01, 7.0D-01, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.216673 6 N s 246 -1.921460 11 N s
103 -1.430065 5 C py 14 -1.220669 1 O s
159 -1.146430 7 N s 154 -1.067725 7 N pz
64 -1.011995 3 O s 192 0.987458 9 C s
127 -0.978849 6 N pz 153 0.971323 7 N py
Vector 257 Occ=0.000000D+00 E= 5.757413D+00
MO Center= 5.0D-01, -3.0D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.095188 10 O s 132 3.983436 6 N s
159 -3.948431 7 N s 192 3.122568 9 C s
41 -2.246679 2 N s 196 2.220564 9 C s
191 -1.853863 9 C pz 195 -1.564083 9 C pz
105 -1.551878 5 C s 218 -1.443485 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.830424D+00
MO Center= 4.7D-01, -2.8D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 4.443755 10 O s 159 3.141294 7 N s
192 -3.095301 9 C s 132 -2.922375 6 N s
196 -2.536246 9 C s 105 2.514171 5 C s
191 2.158162 9 C pz 104 1.751409 5 C pz
195 1.666086 9 C pz 14 1.616316 1 O s
Vector 259 Occ=0.000000D+00 E= 5.910080D+00
MO Center= -8.5D-01, -3.4D-01, 1.6D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.132745 2 N s 128 -2.060302 6 N s
104 -1.778229 5 C pz 63 -1.709235 3 O pz
37 1.624997 2 N s 40 -1.520513 2 N pz
36 -1.452875 2 N pz 219 -1.394310 10 O s
103 1.258606 5 C py 115 1.182908 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.409860D+00
MO Center= -8.8D-02, -6.2D-02, 1.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.361261 5 C s 37 -0.958045 2 N s
105 0.907719 5 C s 41 -0.704944 2 N s
196 -0.685663 9 C s 76 -0.575000 3 O d 2
227 0.535654 10 O d -2 128 -0.531231 6 N s
39 -0.476800 2 N py 72 0.468123 3 O d -2
Vector 261 Occ=0.000000D+00 E= 6.418259D+00
MO Center= 4.2D-01, 2.6D-01, -8.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.119166 5 C s 37 -0.760791 2 N s
105 0.697211 5 C s 227 -0.685669 10 O d -2
41 -0.649320 2 N s 196 -0.472174 9 C s
228 -0.431285 10 O d -1 76 -0.421257 3 O d 2
159 -0.419684 7 N s 72 0.401308 3 O d -2
Vector 262 Occ=0.000000D+00 E= 6.449588D+00
MO Center= -5.0D-01, -1.3D+00, 1.6D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.035145 5 C s 132 1.013114 6 N s
21 0.835458 1 O d 1 159 -0.730196 7 N s
40 0.586081 2 N pz 103 -0.588580 5 C py
39 0.549065 2 N py 246 -0.538425 11 N s
26 -0.508441 1 O d 1 41 -0.489813 2 N s
Vector 263 Occ=0.000000D+00 E= 6.473761D+00
MO Center= 1.2D+00, 7.4D-01, -2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.545717 9 C s 195 -1.419582 9 C pz
105 -1.315432 5 C s 219 -1.317637 10 O s
155 1.069778 7 N s 246 0.999523 11 N s
231 0.875903 10 O d 2 41 -0.792428 2 N s
108 0.781038 5 C pz 193 0.752936 9 C px
Vector 264 Occ=0.000000D+00 E= 6.490279D+00
MO Center= -6.5D-01, -9.0D-01, 1.6D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.208860 2 N s 101 -1.202407 5 C s
159 -0.917895 7 N s 105 -0.908308 5 C s
155 0.904026 7 N s 37 0.892379 2 N s
38 0.718588 2 N px 40 -0.698461 2 N pz
103 0.672955 5 C py 21 -0.661793 1 O d 1
Vector 265 Occ=0.000000D+00 E= 6.507062D+00
MO Center= -2.9D-01, -1.7D+00, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.990433 11 N s 19 0.908891 1 O d -1
250 0.822303 11 N s 192 -0.756850 9 C s
132 -0.723303 6 N s 24 -0.606741 1 O d -1
248 0.517581 11 N py 159 0.511226 7 N s
76 0.459862 3 O d 2 195 -0.429408 9 C pz
Vector 266 Occ=0.000000D+00 E= 6.601746D+00
MO Center= -3.0D-01, -1.6D+00, 1.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.416819 1 O s 101 1.194871 5 C s
159 1.169599 7 N s 14 1.073328 1 O s
11 -0.925336 1 O px 250 -0.920566 11 N s
64 -0.908389 3 O s 246 -0.903505 11 N s
105 0.878264 5 C s 132 -0.845310 6 N s
Vector 267 Occ=0.000000D+00 E= 6.682007D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.884361 10 O d 0 234 -0.681491 10 O d 0
230 -0.566730 10 O d 1 220 -0.501729 10 O px
207 -0.447092 9 C d 0 235 0.436616 10 O d 1
231 -0.432071 10 O d 2 159 -0.388338 7 N s
208 0.336973 9 C d 1 236 0.331702 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.732853D+00
MO Center= -7.5D-01, -1.0D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.030618 3 O s 37 -1.490733 2 N s
68 1.496212 3 O s 66 -1.293729 3 O py
83 -1.293135 4 H s 159 -1.267968 7 N s
40 -1.243605 2 N pz 10 1.078242 1 O s
196 -0.742357 9 C s 11 -0.725490 1 O px
Vector 269 Occ=0.000000D+00 E= 6.758933D+00
MO Center= -8.2D-02, -2.0D+00, 1.4D+00, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.014395 2 N s 10 -2.523152 1 O s
14 -1.860264 1 O s 275 1.089476 13 H s
196 1.079448 9 C s 39 -1.011093 2 N py
11 0.923398 1 O px 192 0.921312 9 C s
43 -0.891835 2 N py 103 0.800429 5 C py
Vector 270 Occ=0.000000D+00 E= 6.807920D+00
MO Center= -1.2D+00, -3.7D-01, 2.1D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.488407 3 O s 68 -2.385106 3 O s
37 2.285986 2 N s 14 1.844071 1 O s
39 1.509258 2 N py 43 1.284035 2 N py
38 -1.021191 2 N px 104 -0.984293 5 C pz
42 -0.967967 2 N px 40 0.849452 2 N pz
Vector 271 Occ=0.000000D+00 E= 6.856956D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.540651 9 C s 219 -2.581113 10 O s
132 2.220523 6 N s 159 -2.034035 7 N s
223 -1.704461 10 O s 222 -1.523572 10 O pz
196 1.201849 9 C s 246 -1.042125 11 N s
250 -1.040682 11 N s 230 0.890000 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.900937D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.306741 9 C d -1 221 1.070135 10 O py
228 -0.979847 10 O d -1 233 0.955369 10 O d -1
246 0.823359 11 N s 248 0.824576 11 N py
205 -0.628975 9 C d -2 192 -0.608850 9 C s
157 0.508723 7 N py 227 0.500518 10 O d -2
Vector 273 Occ=0.000000D+00 E= 6.997598D+00
MO Center= -7.8D-01, -9.8D-01, 1.8D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.459758 3 O s 14 -2.195917 1 O s
83 1.868921 4 H s 67 -1.779246 3 O pz
39 -1.693923 2 N py 12 -1.555121 1 O py
43 -1.425998 2 N py 38 1.142568 2 N px
42 1.021810 2 N px 64 -0.958232 3 O s
Vector 274 Occ=0.000000D+00 E= 7.026117D+00
MO Center= -5.5D-01, -1.3D+00, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.696199 2 N s 275 -1.502218 13 H s
12 -1.179495 1 O py 10 1.107710 1 O s
67 1.080951 3 O pz 83 -1.023772 4 H s
14 -0.985547 1 O s 23 0.840131 1 O d -2
159 0.840937 7 N s 18 -0.831206 1 O d -2
Vector 275 Occ=0.000000D+00 E= 2.352571D+01
MO Center= 6.9D-02, 2.9D-02, -1.2D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.049957 5 C s 92 -1.852922 5 C s
101 -1.683820 5 C s 246 1.231169 11 N s
192 -1.146247 9 C s 37 1.091981 2 N s
184 0.946999 9 C s 97 -0.874914 5 C s
183 -0.856136 9 C s 219 0.818529 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372873D+01
MO Center= 6.8D-01, 5.1D-01, -1.4D+00, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.070982 9 C s 183 -1.856995 9 C s
219 1.753022 10 O s 192 -1.279055 9 C s
196 1.096793 9 C s 188 -1.070540 9 C s
105 -1.017280 5 C s 93 -0.957744 5 C s
195 0.929860 9 C pz 92 0.858359 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498934D+01
MO Center= -2.0D-01, 6.0D-01, 9.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.506066 5 C s 147 -1.358073 7 N s
29 -1.339565 2 N s 146 1.277918 7 N s
28 1.257386 2 N s 120 -1.124134 6 N s
119 1.058301 6 N s 128 -0.841621 6 N s
250 -0.834850 11 N s 192 0.764372 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516679D+01
MO Center= -2.7D-01, 2.0D-01, 3.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.739563 2 N s 28 1.624053 2 N s
147 1.359957 7 N s 146 -1.272879 7 N s
192 -0.686926 9 C s 250 0.626682 11 N s
104 0.619746 5 C pz 120 0.572930 6 N s
41 -0.563756 2 N s 37 -0.547838 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520451D+01
MO Center= 6.9D-02, 5.5D-01, -3.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.406724 11 N s 120 1.329210 6 N s
237 -1.318040 11 N s 119 -1.243568 6 N s
147 -1.059127 7 N s 146 0.990375 7 N s
128 0.860520 6 N s 159 0.751861 7 N s
103 -0.715226 5 C py 29 -0.642082 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528897D+01
MO Center= 1.8D-01, 3.4D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.699329 11 N s 237 1.588094 11 N s
120 1.384847 6 N s 119 -1.292294 6 N s
246 -1.023790 11 N s 128 0.928066 6 N s
147 -0.667477 7 N s 195 0.641968 9 C pz
146 0.622609 7 N s 103 -0.602213 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952748D+01
MO Center= -2.2D-01, -1.8D+00, 1.5D+00, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 -2.143158 1 O s 1 2.049953 1 O s
41 -2.016673 2 N s 14 1.150550 1 O s
56 -0.963732 3 O s 55 0.921962 3 O s
10 -0.804652 1 O s 68 0.665852 3 O s
108 0.446859 5 C pz 37 0.436416 2 N s
Vector 282 Occ=0.000000D+00 E= 4.956155D+01
MO Center= -1.0D+00, -5.9D-01, 2.0D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -2.129416 3 O s 55 2.035396 3 O s
68 1.377159 3 O s 64 -0.975381 3 O s
2 0.960709 1 O s 1 -0.918147 1 O s
41 -0.882276 2 N s 14 -0.660915 1 O s
43 -0.595413 2 N py 44 -0.544901 2 N pz
Vector 283 Occ=0.000000D+00 E= 4.967411D+01
MO Center= 1.4D+00, 8.1D-01, -2.6D+00, r^2= 4.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.337467 10 O s 210 2.233001 10 O s
195 -0.758740 9 C pz 219 -0.708387 10 O s
128 -0.517807 6 N s 223 -0.454263 10 O s
105 -0.433860 5 C s 215 0.423347 10 O s
193 0.404927 9 C px 155 0.396658 7 N s
center of mass
--------------
x = 0.09736683 y = 0.04472000 z = -0.10555609
moments of inertia (a.u.)
------------------
1754.553442545864 -106.385062568120 521.376671516305
-106.385062568120 1395.333768046155 493.855751198691
521.376671516305 493.855751198691 931.936124689876
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.677589 -3.086449 -3.086449 5.495308
1 0 1 0 -0.777611 -0.794866 -0.794866 0.812122
1 0 0 1 1.114412 2.971523 2.971523 -4.828634
2 2 0 0 -30.069778 -89.797004 -89.797004 149.524230
2 1 1 0 4.101887 -26.264775 -26.264775 56.631438
2 1 0 1 -7.961137 132.067633 132.067633 -272.096403
2 0 2 0 -9.621343 -181.648385 -181.648385 353.675426
2 0 1 1 -13.199065 124.391653 124.391653 -261.982371
2 0 0 2 -15.237688 -297.267695 -297.267695 579.297702
Line search:
step= 1.00 grad=-7.3D-04 hess= 8.3D-05 energy= -522.555613 mode=restrict
new step= 4.00 predicted energy= -522.556550
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 12
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.01569381 -2.09007484 1.28797966
2 N 7.0000 -0.51196342 -0.85119005 1.20350099
3 O 8.0000 -1.37625310 -0.35632601 2.10341026
4 H 1.0000 -1.23957992 -0.81129100 2.96422151
5 C 6.0000 -0.05176578 -0.09281423 0.23454005
6 N 7.0000 -0.40150206 1.27433407 0.20091994
7 N 7.0000 0.10104118 1.70601038 -0.84562354
8 H 1.0000 0.00239558 2.70517354 -1.09794662
9 C 6.0000 0.85958745 0.64216556 -1.70199899
10 O 8.0000 1.38431587 0.84429606 -2.72458590
11 N 7.0000 0.63338471 -0.46129033 -0.86928158
12 H 1.0000 0.98437511 -1.39079789 -1.09225359
13 H 1.0000 -0.71718416 -2.70317836 1.59869971
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 468.0500056545
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.8426328990 -0.0865032386 -6.1812744022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2766.9
Time prior to 1st pass: 2767.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5393789308 -9.91D+02 2.89D-03 1.05D-01 2780.5
d= 0,ls=0.0,diis 2 -522.5560269593 -1.66D-02 2.73D-04 2.05D-03 2794.1
d= 0,ls=0.0,diis 3 -522.5559105940 1.16D-04 1.34D-04 3.85D-03 2807.4
d= 0,ls=0.0,diis 4 -522.5562633051 -3.53D-04 4.11D-05 3.42D-04 2821.0
d= 0,ls=0.0,diis 5 -522.5562908505 -2.75D-05 2.07D-05 6.08D-05 2834.5
d= 0,ls=0.0,diis 6 -522.5562963455 -5.50D-06 9.43D-06 1.18D-05 2847.9
d= 0,ls=0.0,diis 7 -522.5562977927 -1.45D-06 2.44D-06 1.22D-06 2861.1
d= 0,ls=0.0,diis 8 -522.5562979191 -1.26D-07 6.01D-07 7.53D-08 2874.4
Total DFT energy = -522.556297919138
One electron energy = -1613.388750811571
Coulomb energy = 687.861036000155
Exchange-Corr. energy = -65.078588762231
Nuclear repulsion energy = 468.050005654509
Numeric. integr. density = 65.999996663965
Total iterative time = 107.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963261D+01
MO Center= -1.6D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469651 1 O s
14 0.029505 1 O s 41 -0.027929 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962589D+01
MO Center= -1.4D+00, -3.6D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551333 3 O s 56 0.469653 3 O s
68 0.031036 3 O s 41 -0.030466 2 N s
Vector 3 Occ=2.000000D+00 E=-1.953777D+01
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551290 10 O s 211 0.469654 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495668D+01
MO Center= -5.1D-01, -8.5D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557512 2 N s 29 0.465569 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487022D+01
MO Center= 1.0D-01, 1.7D+00, -8.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557298 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485159D+01
MO Center= -4.0D-01, 1.3D+00, 2.0D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557311 6 N s 120 0.465686 6 N s
128 -0.031515 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479917D+01
MO Center= 6.3D-01, -4.6D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557364 11 N s 238 0.465529 11 N s
Vector 8 Occ=2.000000D+00 E=-1.074962D+01
MO Center= -5.2D-02, -9.3D-02, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563012 5 C s 93 0.462933 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073383D+01
MO Center= 8.6D-01, 6.4D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563093 9 C s 184 0.462885 9 C s
Vector 10 Occ=2.000000D+00 E=-1.635734D+00
MO Center= -5.6D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.361126 2 N s 6 0.289417 1 O s
60 0.261476 3 O s 41 0.241089 2 N s
10 0.223344 1 O s 64 0.199883 3 O s
37 0.172104 2 N s 14 -0.150620 1 O s
68 -0.149560 3 O s 29 -0.129357 2 N s
Vector 11 Occ=2.000000D+00 E=-1.562387D+00
MO Center= 1.8D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328046 7 N s 124 0.315311 6 N s
128 0.181093 6 N s 155 0.175005 7 N s
97 0.136852 5 C s 188 0.129091 9 C s
242 0.127545 11 N s 246 0.124157 11 N s
147 -0.118884 7 N s 120 -0.114504 6 N s
Vector 12 Occ=2.000000D+00 E=-1.500596D+00
MO Center= -7.1D-01, -1.1D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.392510 3 O s 6 0.366412 1 O s
64 -0.330576 3 O s 10 0.313323 1 O s
68 0.193560 3 O s 14 -0.169367 1 O s
56 0.135299 3 O s 2 -0.126317 1 O s
43 -0.114470 2 N py 35 -0.109117 2 N py
Vector 13 Occ=2.000000D+00 E=-1.481534D+00
MO Center= 1.1D+00, 7.9D-01, -2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.464644 10 O s 219 0.320379 10 O s
188 0.267324 9 C s 211 -0.161374 10 O s
124 -0.117949 6 N s 218 0.106101 10 O pz
184 -0.101340 9 C s 210 -0.100961 10 O s
191 -0.092865 9 C pz 187 -0.087579 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.398554D+00
MO Center= 3.0D-01, -5.1D-02, -4.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.375871 11 N s 246 0.251724 11 N s
97 0.238981 5 C s 151 -0.197189 7 N s
238 -0.137602 11 N s 6 -0.117499 1 O s
124 -0.112295 6 N s 10 -0.101798 1 O s
215 -0.097650 10 O s 93 -0.089193 5 C s
Vector 15 Occ=2.000000D+00 E=-1.322683D+00
MO Center= -2.0D-01, -4.6D-01, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.258906 2 N s 242 -0.221408 11 N s
37 0.214253 2 N s 97 0.203436 5 C s
60 -0.194918 3 O s 246 -0.183745 11 N s
64 -0.168681 3 O s 6 -0.167835 1 O s
10 -0.139401 1 O s 41 -0.138872 2 N s
Vector 16 Occ=2.000000D+00 E=-1.210191D+00
MO Center= -6.2D-02, 8.4D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.312286 7 N s 155 0.269655 7 N s
124 -0.260135 6 N s 128 -0.252359 6 N s
33 0.186297 2 N s 37 0.136712 2 N s
99 -0.129280 5 C py 196 0.123417 9 C s
41 -0.122457 2 N s 132 0.120416 6 N s
Vector 17 Occ=2.000000D+00 E=-1.104650D+00
MO Center= 2.0D-01, 3.1D-01, -4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.350087 7 N s 132 -0.282776 6 N s
188 -0.222877 9 C s 196 -0.193128 9 C s
244 -0.153048 11 N py 105 0.136365 5 C s
242 0.133350 11 N s 154 0.131870 7 N pz
192 -0.128581 9 C s 126 0.122630 6 N py
Vector 18 Occ=2.000000D+00 E=-1.083491D+00
MO Center= -2.0D-01, -1.7D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.240839 5 C s 33 -0.166759 2 N s
63 0.156759 3 O pz 245 0.137370 11 N pz
37 -0.135954 2 N s 60 0.131853 3 O s
155 0.128773 7 N s 36 -0.127769 2 N pz
64 0.122211 3 O s 101 0.119914 5 C s
Vector 19 Occ=2.000000D+00 E=-1.066839D+00
MO Center= -2.7D-01, -1.0D+00, 9.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.242925 1 O py 35 -0.186434 2 N py
4 0.162510 1 O py 12 0.143891 1 O py
63 0.132924 3 O pz 34 0.123820 2 N px
31 -0.121844 2 N py 275 -0.118886 13 H s
153 -0.108995 7 N py 274 -0.105838 13 H s
Vector 20 Occ=2.000000D+00 E=-1.018366D+00
MO Center= -4.8D-02, -3.7D-01, 2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.200993 11 N pz 100 0.195872 5 C pz
63 0.159468 3 O pz 188 0.156105 9 C s
34 0.147164 2 N px 241 -0.135033 11 N pz
96 0.132871 5 C pz 243 0.122524 11 N px
36 -0.119703 2 N pz 132 -0.112738 6 N s
Vector 21 Occ=2.000000D+00 E=-9.775155D-01
MO Center= -1.6D-01, 5.2D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.176559 7 N py 36 0.173190 2 N pz
127 0.169513 6 N pz 99 0.162045 5 C py
174 0.130273 8 H s 126 -0.128675 6 N py
128 0.123399 6 N s 149 0.122725 7 N py
154 -0.121905 7 N pz 32 0.116602 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.527564D-01
MO Center= -2.6D-01, -2.0D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.165288 2 N py 98 0.148348 5 C px
34 0.126213 2 N px 36 0.123652 2 N pz
154 0.123986 7 N pz 125 0.122376 6 N px
61 0.112870 3 O px 31 0.108383 2 N py
7 0.103052 1 O px 126 0.101909 6 N py
Vector 23 Occ=2.000000D+00 E=-9.345541D-01
MO Center= 5.4D-01, 3.6D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.255004 11 N py 153 0.209712 7 N py
190 -0.185729 9 C py 265 -0.181149 12 H s
240 0.173321 11 N py 159 0.157704 7 N s
149 0.140145 7 N py 264 -0.128570 12 H s
186 -0.126571 9 C py 132 -0.122011 6 N s
Vector 24 Occ=2.000000D+00 E=-9.081958D-01
MO Center= -1.5D-02, 2.2D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.189076 7 N px 7 -0.152665 1 O px
125 0.147908 6 N px 10 -0.136948 1 O s
156 0.131587 7 N px 148 0.122282 7 N px
11 -0.107336 1 O px 189 0.106753 9 C px
3 -0.105144 1 O px 36 -0.104508 2 N pz
Vector 25 Occ=2.000000D+00 E=-8.936660D-01
MO Center= -7.0D-01, -1.0D+00, 1.6D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.243729 3 O s 10 0.204585 1 O s
7 0.185483 1 O px 60 0.183771 3 O s
63 -0.168865 3 O pz 62 0.161916 3 O py
6 0.158389 1 O s 37 -0.150303 2 N s
9 -0.148894 1 O pz 83 -0.133606 4 H s
Vector 26 Occ=2.000000D+00 E=-8.521258D-01
MO Center= 1.3D+00, 8.3D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.431455 10 O s 215 0.295300 10 O s
218 -0.294760 10 O pz 188 -0.224137 9 C s
214 -0.212949 10 O pz 192 -0.185814 9 C s
191 0.162682 9 C pz 222 -0.154455 10 O pz
216 0.153674 10 O px 105 0.116805 5 C s
Vector 27 Occ=2.000000D+00 E=-8.159838D-01
MO Center= 6.2D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.196055 10 O px 189 0.178944 9 C px
125 -0.169554 6 N px 243 0.163774 11 N px
220 0.148455 10 O px 152 -0.143516 7 N px
212 0.132328 10 O px 247 0.127078 11 N px
129 -0.123233 6 N px 185 0.120886 9 C px
Vector 28 Occ=2.000000D+00 E=-8.096846D-01
MO Center= -5.6D-01, -8.3D-01, 1.3D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.268342 3 O py 7 -0.219282 1 O px
66 0.208876 3 O py 64 0.194404 3 O s
10 -0.184309 1 O s 58 0.185182 3 O py
132 -0.167092 6 N s 11 -0.165828 1 O px
3 -0.152389 1 O px 159 0.142007 7 N s
Vector 29 Occ=2.000000D+00 E=-7.886084D-01
MO Center= -1.8D-01, 6.7D-01, 3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.363417 6 N s 124 0.213030 6 N s
126 0.171326 6 N py 127 0.162318 6 N pz
217 0.159558 10 O py 61 0.145302 3 O px
9 -0.139929 1 O pz 155 -0.139607 7 N s
125 -0.133313 6 N px 101 -0.127515 5 C s
Vector 30 Occ=2.000000D+00 E=-7.794953D-01
MO Center= -4.6D-01, -9.4D-01, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.284426 1 O pz 13 0.250943 1 O pz
61 -0.211356 3 O px 5 0.194976 1 O pz
65 -0.173624 3 O px 62 -0.148832 3 O py
57 -0.144548 3 O px 7 0.142610 1 O px
66 -0.128604 3 O py 128 0.128116 6 N s
Vector 31 Occ=2.000000D+00 E=-7.717175D-01
MO Center= 2.0D-01, 4.7D-02, -3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.185240 11 N px 98 0.168805 5 C px
216 -0.159924 10 O px 62 -0.157149 3 O py
247 0.147883 11 N px 66 -0.136986 3 O py
220 -0.122668 10 O px 239 0.120135 11 N px
152 -0.117519 7 N px 102 0.112772 5 C px
Vector 32 Occ=2.000000D+00 E=-7.000890D-01
MO Center= 8.9D-01, 8.9D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.353417 10 O py 221 0.285484 10 O py
213 0.243069 10 O py 159 -0.175004 7 N s
128 -0.171145 6 N s 41 0.147931 2 N s
127 -0.116344 6 N pz 154 0.108148 7 N pz
216 -0.105069 10 O px 153 0.097133 7 N py
Vector 33 Occ=2.000000D+00 E=-6.752340D-01
MO Center= 1.6D-02, -4.0D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.200840 11 N px 34 -0.175083 2 N px
247 0.175867 11 N px 216 -0.159214 10 O px
38 -0.157926 2 N px 61 0.146769 3 O px
9 0.137443 1 O pz 13 0.136364 1 O pz
239 0.133087 11 N px 65 0.130310 3 O px
Vector 34 Occ=0.000000D+00 E=-5.605980D-01
MO Center= -1.3D-01, 6.5D-01, -2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.233398 6 N px 156 -0.233073 7 N px
125 0.227975 6 N px 152 -0.221018 7 N px
34 -0.184273 2 N px 38 -0.177550 2 N px
121 0.150283 6 N px 148 -0.144401 7 N px
131 0.136969 6 N pz 158 -0.137540 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.076807D-01
MO Center= -2.4D-02, 2.7D-01, 6.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.416347 5 C px 98 0.308025 5 C px
129 -0.277827 6 N px 104 0.251444 5 C pz
125 -0.217744 6 N px 94 0.195186 5 C px
38 -0.191475 2 N px 156 0.184902 7 N px
131 -0.171305 6 N pz 100 0.167769 5 C pz
Vector 36 Occ=0.000000D+00 E=-3.665590D-01
MO Center= 8.2D-01, 4.6D-01, -1.5D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.473860 9 C px 41 0.324735 2 N s
189 0.320329 9 C px 195 0.296558 9 C pz
247 -0.262134 11 N px 220 -0.247429 10 O px
102 0.209501 5 C px 216 -0.208680 10 O px
185 0.204174 9 C px 191 0.192981 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.552537D-01
MO Center= -7.3D-01, -1.1D+00, 1.6D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.210237 2 N s 37 0.682169 2 N s
68 -0.562940 3 O s 64 -0.464350 3 O s
132 -0.460081 6 N s 10 -0.351599 1 O s
14 -0.347359 1 O s 33 0.292522 2 N s
84 0.287403 4 H s 60 -0.243916 3 O s
Vector 38 Occ=0.000000D+00 E=-3.469176D-01
MO Center= -3.9D-01, -1.0D+00, 8.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.632140 1 O s 132 -0.556030 6 N s
276 -0.496312 13 H s 68 -0.481454 3 O s
10 0.467061 1 O s 43 0.329638 2 N py
246 0.330977 11 N s 128 -0.313700 6 N s
103 0.290751 5 C py 159 0.282794 7 N s
Vector 39 Occ=0.000000D+00 E=-3.251775D-01
MO Center= 4.6D-02, -3.1D-01, 5.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.002896 2 N s 37 0.769651 2 N s
132 0.735063 6 N s 196 -0.576651 9 C s
105 -0.493050 5 C s 246 0.481539 11 N s
155 0.444039 7 N s 192 -0.443358 9 C s
162 -0.387796 7 N pz 101 -0.336987 5 C s
Vector 40 Occ=0.000000D+00 E=-3.202390D-01
MO Center= -4.8D-01, -6.9D-01, 1.1D+00, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.908138 2 N s 159 -0.686411 7 N s
37 0.592827 2 N s 84 -0.523150 4 H s
155 -0.465079 7 N s 276 -0.442985 13 H s
175 0.394493 8 H s 196 0.384389 9 C s
105 -0.361410 5 C s 266 0.362685 12 H s
Vector 41 Occ=0.000000D+00 E=-2.912940D-01
MO Center= -3.8D-02, 1.2D+00, -4.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.966033 5 C s 175 -0.709660 8 H s
159 0.515660 7 N s 192 -0.458576 9 C s
155 0.440154 7 N s 132 -0.381093 6 N s
84 -0.320539 4 H s 176 -0.308160 8 H s
44 -0.279195 2 N pz 223 -0.275461 10 O s
Vector 42 Occ=0.000000D+00 E=-2.824009D-01
MO Center= 2.3D-01, 1.4D-01, -3.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.675114 9 C s 266 -0.622330 12 H s
105 0.586828 5 C s 159 -0.456676 7 N s
132 0.435406 6 N s 108 0.419924 5 C pz
192 -0.393473 9 C s 276 -0.394231 13 H s
101 -0.340506 5 C s 176 0.313869 8 H s
Vector 43 Occ=0.000000D+00 E=-2.572059D-01
MO Center= -1.2D-01, -1.2D+00, 3.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.601182 6 N s 159 -1.068216 7 N s
196 -0.927230 9 C s 84 0.829441 4 H s
276 -0.703679 13 H s 14 0.659807 1 O s
68 -0.630007 3 O s 162 -0.585082 7 N pz
266 0.542945 12 H s 250 -0.500756 11 N s
Vector 44 Occ=0.000000D+00 E=-2.456197D-01
MO Center= 3.4D-02, 2.2D-01, -5.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.731798 9 C s 105 -1.128687 5 C s
192 0.910088 9 C s 108 0.608697 5 C pz
250 0.539794 11 N s 253 0.523290 11 N pz
107 -0.332269 5 C py 199 0.333188 9 C pz
106 0.328353 5 C px 176 -0.328967 8 H s
Vector 45 Occ=0.000000D+00 E=-2.388627D-01
MO Center= 2.1D-01, 4.4D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 0.864165 5 C pz 68 0.790262 3 O s
14 -0.658861 1 O s 196 -0.630087 9 C s
84 -0.607020 4 H s 192 -0.562582 9 C s
105 0.521956 5 C s 276 0.523157 13 H s
132 -0.360439 6 N s 128 -0.354895 6 N s
Vector 46 Occ=0.000000D+00 E=-2.291499D-01
MO Center= 5.0D-01, 7.9D-02, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.529298 5 C pz 159 1.478878 7 N s
41 1.431939 2 N s 106 1.037990 5 C px
276 0.972595 13 H s 196 -0.847354 9 C s
14 -0.804146 1 O s 107 0.774632 5 C py
199 -0.645896 9 C pz 132 -0.608997 6 N s
Vector 47 Occ=0.000000D+00 E=-2.124830D-01
MO Center= -2.4D-02, -1.0D-01, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.173953 2 N s 132 -1.908207 6 N s
107 1.837937 5 C py 14 -1.101091 1 O s
159 1.090897 7 N s 101 0.963898 5 C s
196 -0.919252 9 C s 108 -0.750138 5 C pz
134 0.449413 6 N py 42 0.404567 2 N px
Vector 48 Occ=0.000000D+00 E=-1.906389D-01
MO Center= -3.0D-01, -5.1D-02, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.349023 7 N s 132 -1.211492 6 N s
196 -0.883613 9 C s 197 0.786182 9 C px
84 -0.760145 4 H s 106 -0.670369 5 C px
135 0.623245 6 N pz 71 0.544837 3 O pz
101 0.539368 5 C s 105 0.480025 5 C s
Vector 49 Occ=0.000000D+00 E=-1.879681D-01
MO Center= -3.3D-02, 4.2D-01, 8.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.689662 6 N s 159 -8.493342 7 N s
162 -2.668251 7 N pz 135 -2.528103 6 N pz
107 -1.630058 5 C py 105 1.403650 5 C s
133 1.352320 6 N px 161 1.354255 7 N py
160 1.288562 7 N px 253 -1.129859 11 N pz
Vector 50 Occ=0.000000D+00 E=-1.815491D-01
MO Center= 1.8D-01, -2.4D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.875118 9 C s 105 -1.364687 5 C s
276 -1.096963 13 H s 14 1.083409 1 O s
132 -0.867766 6 N s 251 -0.869590 11 N px
42 0.805588 2 N px 15 -0.766607 1 O px
41 -0.767001 2 N s 101 -0.768072 5 C s
Vector 51 Occ=0.000000D+00 E=-1.750488D-01
MO Center= 9.5D-02, 5.2D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.712020 5 C pz 41 -1.945025 2 N s
68 1.919772 3 O s 250 1.606874 11 N s
105 -1.450183 5 C s 84 -1.084364 4 H s
196 1.053182 9 C s 132 -0.917746 6 N s
106 -0.876100 5 C px 44 -0.865070 2 N pz
Vector 52 Occ=0.000000D+00 E=-1.614360D-01
MO Center= 1.8D-01, -4.7D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.979400 9 C s 41 -1.863215 2 N s
108 1.731561 5 C pz 101 -1.383553 5 C s
198 -1.137892 9 C py 14 -1.094162 1 O s
68 1.089882 3 O s 276 1.038583 13 H s
199 0.858384 9 C pz 277 -0.786697 13 H s
Vector 53 Occ=0.000000D+00 E=-1.584339D-01
MO Center= 1.2D-01, -1.2D+00, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.316843 2 N s 159 3.911132 7 N s
108 -2.602181 5 C pz 106 2.001747 5 C px
196 -1.866487 9 C s 68 -1.730023 3 O s
14 -1.696547 1 O s 132 -1.536455 6 N s
135 1.487638 6 N pz 134 -1.404734 6 N py
Vector 54 Occ=0.000000D+00 E=-1.535065D-01
MO Center= 3.1D-01, 7.0D-01, -9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.918600 7 N s 132 1.856118 6 N s
198 1.828767 9 C py 252 -1.530956 11 N py
108 1.391487 5 C pz 41 -1.350669 2 N s
196 1.047999 9 C s 68 1.034441 3 O s
106 -1.001624 5 C px 135 -0.971026 6 N pz
Vector 55 Occ=0.000000D+00 E=-1.495544D-01
MO Center= -6.2D-01, -2.8D-01, 1.6D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.815949 2 N pz 68 -1.724132 3 O s
41 1.572309 2 N s 85 -1.407588 4 H s
106 -1.364736 5 C px 43 -1.230273 2 N py
84 1.120024 4 H s 252 -1.049205 11 N py
108 1.040062 5 C pz 250 0.972285 11 N s
Vector 56 Occ=0.000000D+00 E=-1.246076D-01
MO Center= -4.7D-01, 1.4D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.688765 6 N s 159 -2.930039 7 N s
107 2.586899 5 C py 161 2.230216 7 N py
176 -1.629597 8 H s 277 1.477021 13 H s
68 -1.322828 3 O s 135 -1.299909 6 N pz
134 -1.287920 6 N py 41 1.161521 2 N s
Vector 57 Occ=0.000000D+00 E=-1.210683D-01
MO Center= -2.2D-01, 2.4D-01, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.315150 7 N s 132 -4.733206 6 N s
105 4.171855 5 C s 196 -3.595051 9 C s
108 -2.512951 5 C pz 199 -2.326632 9 C pz
162 2.276022 7 N pz 106 1.954318 5 C px
135 1.540890 6 N pz 42 -1.482561 2 N px
Vector 58 Occ=0.000000D+00 E=-1.187763D-01
MO Center= 7.1D-01, -1.6D+00, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.591381 9 C s 267 -3.482501 12 H s
41 -2.332993 2 N s 250 -2.334972 11 N s
132 2.021384 6 N s 252 -1.963886 11 N py
159 -1.892578 7 N s 107 -1.702882 5 C py
68 1.536494 3 O s 198 -1.345583 9 C py
Vector 59 Occ=0.000000D+00 E=-1.148185D-01
MO Center= -6.6D-01, 4.4D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.219994 7 N s 132 -2.563523 6 N s
250 -2.527418 11 N s 160 -2.092622 7 N px
43 1.043340 2 N py 176 0.978110 8 H s
41 0.973037 2 N s 133 0.938488 6 N px
162 0.910944 7 N pz 14 0.902464 1 O s
Vector 60 Occ=0.000000D+00 E=-1.084041D-01
MO Center= 3.6D-01, 5.9D-01, -7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.218511 9 C s 108 6.453840 5 C pz
105 -6.398406 5 C s 199 4.311258 9 C pz
41 -4.221670 2 N s 132 4.241173 6 N s
159 -3.831966 7 N s 106 -3.076519 5 C px
197 -2.032942 9 C px 107 -1.994115 5 C py
Vector 61 Occ=0.000000D+00 E=-1.024385D-01
MO Center= 2.3D-02, 7.4D-01, -5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.711277 5 C s 132 -5.775045 6 N s
159 4.992015 7 N s 199 -2.046650 9 C pz
108 -2.020409 5 C pz 14 1.971816 1 O s
106 1.747180 5 C px 267 -1.713525 12 H s
135 1.648615 6 N pz 176 -1.626224 8 H s
Vector 62 Occ=0.000000D+00 E=-9.864484D-02
MO Center= 1.8D-01, 6.9D-02, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.907503 9 C s 105 -5.810634 5 C s
107 -3.939057 5 C py 43 3.300064 2 N py
199 2.913437 9 C pz 108 2.797216 5 C pz
14 2.682968 1 O s 41 -2.373233 2 N s
42 -2.205497 2 N px 197 -1.947434 9 C px
Vector 63 Occ=0.000000D+00 E=-9.345107D-02
MO Center= -1.3D-01, 5.6D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.721604 5 C s 196 -7.295190 9 C s
159 -6.887868 7 N s 132 4.854510 6 N s
135 -3.497240 6 N pz 43 2.947815 2 N py
162 -2.869487 7 N pz 176 2.754890 8 H s
134 2.406122 6 N py 160 2.396891 7 N px
Vector 64 Occ=0.000000D+00 E=-8.130535D-02
MO Center= -4.0D-01, -2.9D-01, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.456895 9 C s 107 -5.605249 5 C py
108 5.236698 5 C pz 159 -4.108148 7 N s
41 -3.677380 2 N s 105 -3.067133 5 C s
252 2.815319 11 N py 250 -2.695974 11 N s
106 -2.573657 5 C px 135 -2.447319 6 N pz
Vector 65 Occ=0.000000D+00 E=-7.187614D-02
MO Center= 5.7D-01, 7.6D-02, 5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.310007 5 C px 108 2.151257 5 C pz
14 2.085174 1 O s 253 -1.929425 11 N pz
132 -1.859773 6 N s 133 -1.865773 6 N px
43 1.807373 2 N py 196 1.759885 9 C s
251 -1.595641 11 N px 68 -1.408880 3 O s
Vector 66 Occ=0.000000D+00 E=-6.449520D-02
MO Center= -1.0D-01, -1.1D+00, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.598251 7 N s 105 -6.651760 5 C s
41 6.341878 2 N s 108 2.057229 5 C pz
16 -2.011899 1 O py 44 -2.020295 2 N pz
43 -2.004289 2 N py 198 -1.971487 9 C py
276 -1.829310 13 H s 101 -1.803419 5 C s
Vector 67 Occ=0.000000D+00 E=-5.721096D-02
MO Center= -1.3D-01, -7.7D-02, 9.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.389943 7 N s 132 -10.182120 6 N s
135 3.881411 6 N pz 41 3.645350 2 N s
162 3.382651 7 N pz 43 3.335871 2 N py
105 -2.844580 5 C s 84 -2.636625 4 H s
250 2.598045 11 N s 71 2.541366 3 O pz
Vector 68 Occ=0.000000D+00 E=-5.334130D-02
MO Center= 5.1D-02, -5.8D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.696862 2 N s 105 -6.325508 5 C s
196 -5.801966 9 C s 250 5.269779 11 N s
101 -2.563990 5 C s 68 -2.443200 3 O s
159 2.261786 7 N s 108 -1.806447 5 C pz
133 -1.610746 6 N px 106 1.558691 5 C px
Vector 69 Occ=0.000000D+00 E=-5.053341D-02
MO Center= 8.3D-02, -2.9D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.054290 9 C s 132 -4.836939 6 N s
159 4.401185 7 N s 250 -4.275729 11 N s
253 2.835240 11 N pz 198 -2.384457 9 C py
105 -2.211046 5 C s 252 -2.171276 11 N py
44 2.020686 2 N pz 134 -1.840134 6 N py
Vector 70 Occ=0.000000D+00 E=-4.029512D-02
MO Center= 2.2D-01, -3.5D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.083549 5 C s 41 -7.873508 2 N s
196 -6.980258 9 C s 159 5.583906 7 N s
68 3.604682 3 O s 161 3.277973 7 N py
253 -3.201282 11 N pz 267 -2.613418 12 H s
175 -2.493212 8 H s 276 2.401653 13 H s
Vector 71 Occ=0.000000D+00 E=-3.647914D-02
MO Center= -2.3D-01, -3.9D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.979631 5 C s 159 10.127133 7 N s
196 -9.254637 9 C s 132 -5.397191 6 N s
253 -4.648248 11 N pz 42 4.587890 2 N px
43 -3.935920 2 N py 135 3.952737 6 N pz
41 -3.472927 2 N s 108 -3.477188 5 C pz
Vector 72 Occ=0.000000D+00 E=-2.826513D-02
MO Center= -3.9D-01, -7.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.967627 7 N s 132 -6.081570 6 N s
105 -3.661567 5 C s 44 -3.068574 2 N pz
196 2.918749 9 C s 108 2.619041 5 C pz
135 2.380931 6 N pz 42 -2.291536 2 N px
43 -2.151414 2 N py 250 -1.873478 11 N s
Vector 73 Occ=0.000000D+00 E=-2.220411D-02
MO Center= 7.7D-03, 8.3D-02, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.755986 2 N s 250 -8.173430 11 N s
132 -6.786565 6 N s 108 -6.706877 5 C pz
44 -4.791772 2 N pz 105 -4.636368 5 C s
107 4.425841 5 C py 14 -3.741710 1 O s
106 2.770973 5 C px 252 -2.658219 11 N py
Vector 74 Occ=0.000000D+00 E=-1.299793D-02
MO Center= 1.6D-02, 3.2D-01, 2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.021960 11 N s 252 -5.332816 11 N py
159 -5.058476 7 N s 108 4.517437 5 C pz
135 -4.390793 6 N pz 266 -4.394871 12 H s
105 -4.130561 5 C s 196 3.903221 9 C s
43 3.814414 2 N py 68 -3.743117 3 O s
Vector 75 Occ=0.000000D+00 E=-7.110643D-03
MO Center= 4.5D-02, 1.6D-01, -5.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.135796 6 N s 159 -8.924938 7 N s
41 -7.529970 2 N s 196 7.253485 9 C s
108 6.300692 5 C pz 162 -6.295613 7 N pz
135 -4.998141 6 N pz 198 -4.782051 9 C py
43 4.315453 2 N py 134 4.056540 6 N py
Vector 76 Occ=0.000000D+00 E= 8.472104D-03
MO Center= 2.9D-01, 3.4D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.435160 5 C s 108 -12.120845 5 C pz
250 -11.003044 11 N s 196 -10.009185 9 C s
159 9.209451 7 N s 106 7.965647 5 C px
41 6.169051 2 N s 43 5.721679 2 N py
68 -5.687716 3 O s 44 5.507012 2 N pz
Vector 77 Occ=0.000000D+00 E= 1.444065D-02
MO Center= -4.3D-01, 3.3D-01, 4.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.814960 2 N s 132 -11.782173 6 N s
196 -10.562273 9 C s 107 9.790981 5 C py
105 7.582905 5 C s 159 7.003052 7 N s
14 -6.409723 1 O s 43 -5.965897 2 N py
108 -5.264586 5 C pz 68 5.146573 3 O s
Vector 78 Occ=0.000000D+00 E= 3.071471D-02
MO Center= 5.8D-02, 5.5D-01, -9.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 19.080181 9 C s 132 18.612047 6 N s
41 -14.721722 2 N s 105 -14.121106 5 C s
108 12.546597 5 C pz 159 -10.266532 7 N s
107 -7.279913 5 C py 68 4.547660 3 O s
197 -3.778517 9 C px 44 -3.482402 2 N pz
Vector 79 Occ=0.000000D+00 E= 4.020380D-02
MO Center= 8.8D-01, 7.0D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.547297 6 N s 159 -14.776120 7 N s
43 -4.261803 2 N py 14 -3.376418 1 O s
106 -3.142542 5 C px 162 -2.883409 7 N pz
196 2.839698 9 C s 135 -2.683666 6 N pz
68 2.596770 3 O s 133 2.522873 6 N px
Vector 80 Occ=0.000000D+00 E= 4.221111D-02
MO Center= -8.4D-02, 5.6D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.538600 7 N s 132 -12.004100 6 N s
134 -5.244698 6 N py 250 4.856564 11 N s
162 4.471380 7 N pz 135 4.363408 6 N pz
252 -4.221645 11 N py 266 -4.145657 12 H s
105 -3.892572 5 C s 41 -3.745128 2 N s
Vector 81 Occ=0.000000D+00 E= 5.246020D-02
MO Center= -2.6D-01, 2.4D-02, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.683853 7 N s 132 34.669056 6 N s
41 22.275614 2 N s 135 -10.916406 6 N pz
162 -10.396494 7 N pz 196 -10.372939 9 C s
108 -10.120914 5 C pz 68 -9.066241 3 O s
44 7.299870 2 N pz 107 6.428158 5 C py
Vector 82 Occ=0.000000D+00 E= 7.497447D-02
MO Center= 3.8D-01, 9.1D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.831383 6 N s 159 -9.119071 7 N s
41 7.693002 2 N s 162 -7.547366 7 N pz
223 -5.926446 10 O s 134 4.928666 6 N py
196 -4.924864 9 C s 105 4.854130 5 C s
160 4.113070 7 N px 135 -3.857363 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.184671D-02
MO Center= 7.8D-01, -1.5D-02, -8.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.462083 7 N s 132 -29.593208 6 N s
135 9.770462 6 N pz 162 9.174359 7 N pz
14 -9.083164 1 O s 196 8.188599 9 C s
105 -7.702871 5 C s 223 -5.958283 10 O s
42 5.568057 2 N px 161 -5.353964 7 N py
Vector 84 Occ=0.000000D+00 E= 8.433165D-02
MO Center= 3.7D-01, 1.0D+00, -1.0D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 12.586731 7 N py 105 -10.457803 5 C s
196 9.990410 9 C s 250 9.890353 11 N s
43 -9.822701 2 N py 252 7.361568 11 N py
159 -7.234707 7 N s 134 -7.195606 6 N py
132 6.405813 6 N s 14 -6.154893 1 O s
Vector 85 Occ=0.000000D+00 E= 8.881253D-02
MO Center= 1.3D+00, 9.4D-01, -2.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 27.569448 5 C s 196 -26.775543 9 C s
132 -24.418921 6 N s 159 21.016163 7 N s
199 -11.950934 9 C pz 108 -11.798458 5 C pz
135 6.002110 6 N pz 162 5.644982 7 N pz
106 5.594577 5 C px 197 5.572439 9 C px
Vector 86 Occ=0.000000D+00 E= 9.260541D-02
MO Center= 6.1D-01, 3.7D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.721141 7 N s 132 -15.571758 6 N s
105 10.843183 5 C s 196 -8.526071 9 C s
41 -6.355327 2 N s 252 -6.116215 11 N py
250 -5.108073 11 N s 266 -4.304308 12 H s
68 4.143356 3 O s 162 4.096472 7 N pz
Vector 87 Occ=0.000000D+00 E= 1.096756D-01
MO Center= -3.6D-01, -9.7D-01, 9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.700250 2 N s 132 -20.168478 6 N s
159 20.206818 7 N s 14 -14.434107 1 O s
68 -11.671422 3 O s 196 -8.673901 9 C s
135 6.660389 6 N pz 108 -6.588878 5 C pz
43 -6.450605 2 N py 162 6.373235 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.184941D-01
MO Center= 3.0D-01, 1.8D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.629994 9 C s 68 8.655310 3 O s
105 -8.314722 5 C s 41 -7.743930 2 N s
159 -7.518720 7 N s 132 7.107821 6 N s
108 5.847260 5 C pz 44 -5.393084 2 N pz
106 -3.710877 5 C px 199 3.496581 9 C pz
Vector 89 Occ=0.000000D+00 E= 1.578604D-01
MO Center= 1.5D-01, 1.4D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.853318 7 N s 132 -10.891976 6 N s
14 -8.199135 1 O s 196 -7.693766 9 C s
68 7.391025 3 O s 105 5.624643 5 C s
223 5.329645 10 O s 175 -4.716961 8 H s
43 -4.667605 2 N py 42 4.358876 2 N px
Vector 90 Occ=0.000000D+00 E= 1.743550D-01
MO Center= -6.0D-01, -4.5D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.835942 7 N s 132 -36.136641 6 N s
68 -14.706446 3 O s 135 12.096386 6 N pz
14 10.924052 1 O s 162 8.799622 7 N pz
43 8.442716 2 N py 133 -5.822501 6 N px
134 -5.632242 6 N py 196 -5.439782 9 C s
Vector 91 Occ=0.000000D+00 E= 2.034946D-01
MO Center= -4.4D-01, -1.6D+00, 1.5D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.230245 2 N py 132 -10.435792 6 N s
14 10.320843 1 O s 68 -10.205456 3 O s
159 9.060588 7 N s 42 -6.226013 2 N px
276 4.825124 13 H s 16 3.760425 1 O py
107 -2.986074 5 C py 135 2.779277 6 N pz
Vector 92 Occ=0.000000D+00 E= 2.269562D-01
MO Center= -6.4D-01, -8.6D-01, 1.2D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.440293 7 N s 41 12.972011 2 N s
196 -12.391239 9 C s 132 -11.831170 6 N s
108 -9.395448 5 C pz 105 8.029904 5 C s
44 7.888737 2 N pz 68 -6.723782 3 O s
135 5.220865 6 N pz 84 -4.835399 4 H s
Vector 93 Occ=0.000000D+00 E= 2.405038D-01
MO Center= 2.3D-02, -2.6D-01, 3.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.535778 7 N s 132 12.148436 6 N s
68 10.812900 3 O s 196 8.338463 9 C s
41 -8.238315 2 N s 42 6.936915 2 N px
105 -6.619894 5 C s 108 6.330409 5 C pz
14 -6.103595 1 O s 44 -5.473029 2 N pz
Vector 94 Occ=0.000000D+00 E= 2.525253D-01
MO Center= 4.3D-02, -7.7D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.862698 11 N s 14 7.765781 1 O s
68 -7.796484 3 O s 105 -7.244771 5 C s
43 6.338992 2 N py 252 -6.254413 11 N py
266 -5.633248 12 H s 196 5.149543 9 C s
253 4.907541 11 N pz 42 -4.582591 2 N px
Vector 95 Occ=0.000000D+00 E= 2.667867D-01
MO Center= -1.7D-02, 5.6D-01, -2.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.813603 6 N s 250 8.760103 11 N s
41 -7.358706 2 N s 14 6.580818 1 O s
159 -5.664925 7 N s 175 -4.708818 8 H s
135 -3.797398 6 N pz 161 3.521809 7 N py
42 -3.340236 2 N px 108 2.692904 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.744918D-01
MO Center= 4.2D-01, 5.8D-02, -6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.173540 7 N s 132 -9.514193 6 N s
250 -7.269118 11 N s 135 4.745146 6 N pz
134 -3.942158 6 N py 266 3.373861 12 H s
68 3.240625 3 O s 162 3.119091 7 N pz
104 -3.049223 5 C pz 196 3.045079 9 C s
Vector 97 Occ=0.000000D+00 E= 2.774988D-01
MO Center= 8.8D-02, 3.1D-01, -4.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.235231 6 N s 159 -4.962588 7 N s
68 -4.076096 3 O s 42 -3.483775 2 N px
250 3.475500 11 N s 135 -3.013845 6 N pz
14 2.795252 1 O s 104 2.255392 5 C pz
43 2.235851 2 N py 134 2.172282 6 N py
Vector 98 Occ=0.000000D+00 E= 2.870499D-01
MO Center= 3.4D-01, 6.8D-01, -7.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -7.543772 8 H s 161 7.364928 7 N py
250 -6.820267 11 N s 266 6.014927 12 H s
132 5.538052 6 N s 68 -4.391167 3 O s
162 -4.063586 7 N pz 105 3.939870 5 C s
252 3.922253 11 N py 198 -3.039883 9 C py
Vector 99 Occ=0.000000D+00 E= 3.025350D-01
MO Center= 4.4D-01, -4.2D-02, -6.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.150912 1 O s 43 5.107575 2 N py
68 -4.101726 3 O s 42 -3.851745 2 N px
105 3.623566 5 C s 196 -3.542096 9 C s
106 2.557558 5 C px 108 -2.438239 5 C pz
101 -2.176687 5 C s 161 1.875207 7 N py
Vector 100 Occ=0.000000D+00 E= 3.103347D-01
MO Center= -1.6D-01, -2.7D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.965200 5 C s 68 -5.836846 3 O s
105 -5.003394 5 C s 104 4.973549 5 C pz
250 4.864868 11 N s 108 4.762485 5 C pz
132 4.688245 6 N s 37 -4.325097 2 N s
196 4.131088 9 C s 44 3.685595 2 N pz
Vector 101 Occ=0.000000D+00 E= 3.266571D-01
MO Center= -4.5D-02, 1.8D-02, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.038201 2 N s 159 8.315140 7 N s
105 -7.091656 5 C s 14 -4.544069 1 O s
134 -4.142452 6 N py 104 -3.412367 5 C pz
135 3.414778 6 N pz 266 -3.249181 12 H s
103 -3.178419 5 C py 196 3.126986 9 C s
Vector 102 Occ=0.000000D+00 E= 3.416920D-01
MO Center= 1.9D-01, 1.1D+00, -9.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.756967 2 N s 159 -3.167544 7 N s
101 2.724664 5 C s 253 -2.158100 11 N pz
14 -2.105267 1 O s 68 -2.038121 3 O s
194 1.999207 9 C py 132 1.795059 6 N s
250 1.667760 11 N s 266 -1.623394 12 H s
Vector 103 Occ=0.000000D+00 E= 3.441235D-01
MO Center= 3.0D-01, 9.8D-02, -4.5D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.058768 7 N s 132 -11.012431 6 N s
41 -8.133354 2 N s 250 -5.692503 11 N s
68 4.716488 3 O s 135 4.700870 6 N pz
101 -4.103408 5 C s 194 -3.866799 9 C py
14 3.727032 1 O s 196 3.627060 9 C s
Vector 104 Occ=0.000000D+00 E= 3.718986D-01
MO Center= -2.2D-02, -2.6D-01, 5.4D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.111314 2 N s 14 -8.384044 1 O s
43 -5.730256 2 N py 250 -5.478331 11 N s
105 4.382690 5 C s 195 4.007947 9 C pz
132 3.910949 6 N s 252 -3.608268 11 N py
196 -3.166221 9 C s 194 -3.017423 9 C py
Vector 105 Occ=0.000000D+00 E= 3.769553D-01
MO Center= 2.5D-01, 4.6D-01, -1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.167690 2 N s 196 -7.016297 9 C s
108 -5.943508 5 C pz 192 4.901521 9 C s
68 -4.529668 3 O s 14 -4.006993 1 O s
107 3.680146 5 C py 194 -3.532812 9 C py
101 -3.403722 5 C s 159 3.323218 7 N s
Vector 106 Occ=0.000000D+00 E= 3.886842D-01
MO Center= -1.9D-01, 7.1D-01, 7.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.780847 11 N s 43 -4.269168 2 N py
41 -3.622292 2 N s 132 3.579715 6 N s
159 -3.540369 7 N s 68 3.513967 3 O s
107 3.055013 5 C py 162 -2.696397 7 N pz
108 2.508393 5 C pz 44 -2.370361 2 N pz
Vector 107 Occ=0.000000D+00 E= 4.152848D-01
MO Center= 1.4D-02, 7.7D-02, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.287521 5 C s 196 -9.424237 9 C s
41 -9.216477 2 N s 101 8.149270 5 C s
108 -5.756878 5 C pz 159 5.072314 7 N s
223 4.584632 10 O s 14 4.470755 1 O s
44 4.264899 2 N pz 132 -4.115455 6 N s
Vector 108 Occ=0.000000D+00 E= 4.247672D-01
MO Center= 5.1D-01, 7.4D-02, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.961562 5 C s 41 10.362953 2 N s
196 -9.803530 9 C s 101 9.471729 5 C s
108 -8.929718 5 C pz 250 -7.608680 11 N s
132 -6.856615 6 N s 68 -6.217743 3 O s
252 -5.970253 11 N py 44 4.851126 2 N pz
Vector 109 Occ=0.000000D+00 E= 4.378906D-01
MO Center= -1.7D-01, 2.6D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.214800 2 N s 159 -8.620265 7 N s
105 -5.809833 5 C s 161 -5.435679 7 N py
252 -5.163326 11 N py 104 -5.074422 5 C pz
175 4.850332 8 H s 134 4.749242 6 N py
135 -4.251700 6 N pz 250 -4.166921 11 N s
Vector 110 Occ=0.000000D+00 E= 4.554316D-01
MO Center= -2.0D-01, 9.9D-01, 8.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.141063 6 N s 159 -5.637911 7 N s
196 -4.407397 9 C s 101 -4.292226 5 C s
223 4.251727 10 O s 192 -4.019925 9 C s
108 -3.543683 5 C pz 128 3.396987 6 N s
195 2.854810 9 C pz 105 2.790049 5 C s
Vector 111 Occ=0.000000D+00 E= 4.597421D-01
MO Center= -5.1D-02, 4.1D-01, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.584997 5 C s 192 7.503057 9 C s
132 -6.608744 6 N s 223 -6.578148 10 O s
159 5.511901 7 N s 41 -4.055768 2 N s
68 3.822959 3 O s 195 -3.589395 9 C pz
43 -3.512150 2 N py 196 3.392542 9 C s
Vector 112 Occ=0.000000D+00 E= 4.831776D-01
MO Center= -2.3D-01, -1.7D-01, 3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.265490 7 N s 196 -6.194625 9 C s
132 -5.704587 6 N s 192 -5.600180 9 C s
223 4.033865 10 O s 135 3.537422 6 N pz
105 3.218317 5 C s 134 -3.219444 6 N py
195 2.840123 9 C pz 252 2.688009 11 N py
Vector 113 Occ=0.000000D+00 E= 4.874504D-01
MO Center= -5.5D-01, -5.5D-01, 8.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.015674 2 N s 159 -7.619510 7 N s
105 -7.150786 5 C s 101 -5.789105 5 C s
132 4.542766 6 N s 250 4.368709 11 N s
161 4.337326 7 N py 252 4.051386 11 N py
155 -3.213983 7 N s 103 2.648363 5 C py
Vector 114 Occ=0.000000D+00 E= 4.931954D-01
MO Center= 2.4D-01, -5.4D-01, -7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.593300 6 N s 159 -17.291633 7 N s
41 -8.491664 2 N s 135 -5.565247 6 N pz
103 -5.295177 5 C py 105 -4.645548 5 C s
196 4.641533 9 C s 250 4.167466 11 N s
162 -3.657792 7 N pz 108 3.435005 5 C pz
Vector 115 Occ=0.000000D+00 E= 4.987725D-01
MO Center= -1.5D-01, -9.7D-02, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -16.873169 7 N s 132 16.399616 6 N s
135 -6.234510 6 N pz 192 6.242118 9 C s
196 5.317067 9 C s 162 -4.820575 7 N pz
223 -4.789185 10 O s 134 3.631641 6 N py
160 3.529949 7 N px 105 -3.002361 5 C s
Vector 116 Occ=0.000000D+00 E= 5.238595D-01
MO Center= 2.2D-01, 1.1D+00, -6.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.145080 6 N s 159 -6.663103 7 N s
223 -6.128776 10 O s 250 5.154975 11 N s
195 -4.505673 9 C pz 162 -4.056563 7 N pz
134 3.126041 6 N py 158 3.058117 7 N pz
194 2.937416 9 C py 157 -2.810388 7 N py
Vector 117 Occ=0.000000D+00 E= 5.350171D-01
MO Center= 2.5D-01, 4.9D-02, -6.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.034650 7 N s 132 -10.260037 6 N s
192 -9.199802 9 C s 250 7.975876 11 N s
41 -7.234293 2 N s 196 -7.112238 9 C s
248 4.015793 11 N py 161 -3.567395 7 N py
157 -3.412381 7 N py 105 3.300238 5 C s
Vector 118 Occ=0.000000D+00 E= 5.478109D-01
MO Center= 2.3D-01, 1.9D-01, -5.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.336826 7 N s 41 3.236560 2 N s
132 2.569235 6 N s 192 2.367541 9 C s
247 1.850260 11 N px 105 -1.641414 5 C s
196 1.493642 9 C s 104 -1.405285 5 C pz
194 1.311397 9 C py 101 1.078467 5 C s
Vector 119 Occ=0.000000D+00 E= 5.570450D-01
MO Center= -2.3D-01, -3.8D-01, 5.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.844767 7 N s 132 -4.829315 6 N s
161 -2.307043 7 N py 196 -1.915252 9 C s
192 -1.853164 9 C s 10 1.743787 1 O s
194 -1.499866 9 C py 275 -1.425561 13 H s
248 1.320178 11 N py 11 -1.311409 1 O px
Vector 120 Occ=0.000000D+00 E= 5.896409D-01
MO Center= 8.3D-02, -1.5D-01, 1.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.151218 7 N s 132 -13.569343 6 N s
41 -6.844358 2 N s 155 -5.516550 7 N s
162 4.490792 7 N pz 250 4.297490 11 N s
101 3.715202 5 C s 135 3.655128 6 N pz
37 -3.202473 2 N s 130 3.003925 6 N py
Vector 121 Occ=0.000000D+00 E= 6.012650D-01
MO Center= -4.9D-01, -6.4D-01, 1.2D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.513287 6 N s 43 3.659793 2 N py
14 3.610099 1 O s 159 -3.333767 7 N s
68 -2.904924 3 O s 135 -2.799415 6 N pz
134 2.734850 6 N py 161 -2.371300 7 N py
103 -2.252780 5 C py 42 -2.183824 2 N px
Vector 122 Occ=0.000000D+00 E= 6.289541D-01
MO Center= 9.2D-02, -3.5D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.525064 6 N s 196 7.719653 9 C s
105 -7.347000 5 C s 159 -5.920458 7 N s
246 -4.784344 11 N s 101 -4.578545 5 C s
104 -4.402902 5 C pz 250 -3.990317 11 N s
192 3.699153 9 C s 43 3.119836 2 N py
Vector 123 Occ=0.000000D+00 E= 6.487585D-01
MO Center= -1.3D-02, -1.3D-01, 3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.756595 6 N s 159 -10.801624 7 N s
103 -5.432459 5 C py 192 4.604949 9 C s
196 4.471980 9 C s 105 -3.916704 5 C s
128 3.539197 6 N s 41 -3.317381 2 N s
37 -3.147780 2 N s 107 -2.711285 5 C py
Vector 124 Occ=0.000000D+00 E= 6.569978D-01
MO Center= 1.4D-01, 4.5D-01, -4.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.503539 7 N s 250 -6.202332 11 N s
41 6.040271 2 N s 252 -5.563152 11 N py
68 -5.317993 3 O s 161 -4.778100 7 N py
155 -4.658828 7 N s 266 -4.364325 12 H s
132 -3.693597 6 N s 248 -3.652828 11 N py
Vector 125 Occ=0.000000D+00 E= 6.761867D-01
MO Center= -3.1D-01, -1.4D-01, 5.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.272460 6 N s 159 -10.113233 7 N s
196 6.653970 9 C s 105 -5.459031 5 C s
250 -4.441876 11 N s 107 -3.655048 5 C py
246 -3.469415 11 N s 68 -3.342650 3 O s
192 3.212860 9 C s 103 -3.142601 5 C py
Vector 126 Occ=0.000000D+00 E= 6.921536D-01
MO Center= 2.6D-01, -9.0D-02, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.836634 7 N s 132 -8.905877 6 N s
14 -3.179417 1 O s 101 3.159093 5 C s
68 2.660331 3 O s 103 2.398209 5 C py
135 2.245783 6 N pz 248 -2.170802 11 N py
162 2.155786 7 N pz 195 2.081429 9 C pz
Vector 127 Occ=0.000000D+00 E= 6.950716D-01
MO Center= -2.2D-01, -3.0D-01, 3.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.016374 7 N s 132 -8.186388 6 N s
101 5.789479 5 C s 246 -5.024364 11 N s
41 -3.651078 2 N s 135 2.855189 6 N pz
40 2.504371 2 N pz 196 2.500511 9 C s
14 2.407011 1 O s 162 2.295517 7 N pz
Vector 128 Occ=0.000000D+00 E= 7.086077D-01
MO Center= -6.5D-02, -1.3D-01, 1.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.977239 1 O s 196 -6.090299 9 C s
192 -5.909088 9 C s 68 -4.753039 3 O s
39 4.614805 2 N py 43 4.461061 2 N py
108 -4.016281 5 C pz 41 3.893490 2 N s
195 -3.840102 9 C pz 246 3.635246 11 N s
Vector 129 Occ=0.000000D+00 E= 7.094250D-01
MO Center= -1.5D-01, 3.6D-02, 4.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.881167 6 N s 159 -9.270685 7 N s
196 7.762292 9 C s 161 5.303420 7 N py
105 -5.152106 5 C s 246 -4.331201 11 N s
37 3.260810 2 N s 108 3.251985 5 C pz
41 -3.221758 2 N s 103 -2.796048 5 C py
Vector 130 Occ=0.000000D+00 E= 7.177373D-01
MO Center= -8.9D-02, -5.7D-01, 5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.043027 7 N s 41 -5.048173 2 N s
161 -3.796397 7 N py 107 -3.487356 5 C py
155 -3.231734 7 N s 192 2.692036 9 C s
250 -2.665957 11 N s 175 2.647425 8 H s
37 2.562526 2 N s 101 -2.229529 5 C s
Vector 131 Occ=0.000000D+00 E= 7.548657D-01
MO Center= -6.2D-01, 3.7D-03, 8.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.914279 7 N s 132 -6.792386 6 N s
14 -4.937806 1 O s 101 4.953905 5 C s
155 -4.102963 7 N s 68 3.771153 3 O s
39 -3.293788 2 N py 161 -2.761228 7 N py
42 2.737417 2 N px 250 -2.658377 11 N s
Vector 132 Occ=0.000000D+00 E= 7.681625D-01
MO Center= -4.1D-01, -4.3D-03, 4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.116535 7 N s 132 -6.402463 6 N s
41 -3.766797 2 N s 196 3.623957 9 C s
14 3.441873 1 O s 37 3.439156 2 N s
39 3.376504 2 N py 135 3.026826 6 N pz
38 -2.704454 2 N px 105 -2.371566 5 C s
Vector 133 Occ=0.000000D+00 E= 7.762895D-01
MO Center= -3.6D-01, -7.9D-01, 1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.812647 5 C s 68 -6.666922 3 O s
44 5.203921 2 N pz 246 -4.578911 11 N s
40 3.593101 2 N pz 159 3.467193 7 N s
134 -3.087734 6 N py 161 3.005979 7 N py
38 -2.719529 2 N px 135 2.648950 6 N pz
Vector 134 Occ=0.000000D+00 E= 7.914022D-01
MO Center= 3.0D-02, 4.7D-01, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.376625 7 N s 132 -10.282735 6 N s
14 5.665145 1 O s 43 3.902881 2 N py
135 3.481550 6 N pz 192 -3.084349 9 C s
39 2.690861 2 N py 162 2.639410 7 N pz
68 -2.418506 3 O s 38 -2.226166 2 N px
Vector 135 Occ=0.000000D+00 E= 7.985911D-01
MO Center= 1.8D-01, -3.7D-01, -1.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.313323 6 N s 159 -14.064504 7 N s
246 -4.638214 11 N s 192 4.521462 9 C s
37 -4.417347 2 N s 135 -3.863988 6 N pz
162 -3.477055 7 N pz 161 3.378422 7 N py
250 -2.876624 11 N s 101 2.584199 5 C s
Vector 136 Occ=0.000000D+00 E= 8.180314D-01
MO Center= 1.2D+00, 6.9D-01, -2.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.510864 9 C s 68 3.931971 3 O s
14 -3.024668 1 O s 42 2.569893 2 N px
220 2.410386 10 O px 197 1.974866 9 C px
219 -1.901116 10 O s 105 1.868210 5 C s
43 -1.796375 2 N py 223 -1.774388 10 O s
Vector 137 Occ=0.000000D+00 E= 8.250914D-01
MO Center= 1.1D+00, 6.0D-01, -2.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.233825 9 C s 105 8.082885 5 C s
196 -6.841293 9 C s 132 -5.942174 6 N s
223 -5.780921 10 O s 159 5.735865 7 N s
219 -4.852750 10 O s 41 4.818515 2 N s
37 4.678480 2 N s 199 -4.559526 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.506341D-01
MO Center= 8.8D-01, 4.3D-01, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.386470 7 N s 246 3.826073 11 N s
105 -3.438525 5 C s 101 -3.276604 5 C s
198 -2.641553 9 C py 196 2.583219 9 C s
37 2.539810 2 N s 192 -2.193513 9 C s
221 -2.026003 10 O py 103 1.975718 5 C py
Vector 139 Occ=0.000000D+00 E= 8.618453D-01
MO Center= 1.6D-01, 4.1D-01, -2.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -1.629437 2 N s 14 1.513640 1 O s
223 1.435206 10 O s 37 -1.411819 2 N s
246 -1.217459 11 N s 102 1.177593 5 C px
38 -1.100961 2 N px 195 1.092579 9 C pz
276 -1.061753 13 H s 101 0.980331 5 C s
Vector 140 Occ=0.000000D+00 E= 8.971805D-01
MO Center= 1.5D-01, -5.9D-02, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.497749 7 N s 132 8.240031 6 N s
105 -7.387604 5 C s 246 6.194610 11 N s
250 6.188653 11 N s 101 -5.965116 5 C s
196 5.711940 9 C s 155 4.757023 7 N s
37 4.663090 2 N s 103 4.592723 5 C py
Vector 141 Occ=0.000000D+00 E= 9.134254D-01
MO Center= 6.4D-04, 3.5D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.397888 6 N s 159 -12.005863 7 N s
128 -6.262806 6 N s 101 6.129724 5 C s
196 5.620950 9 C s 155 4.917909 7 N s
103 4.780504 5 C py 105 -3.985234 5 C s
68 3.755440 3 O s 41 -3.661163 2 N s
Vector 142 Occ=0.000000D+00 E= 9.420382D-01
MO Center= 2.5D-02, -5.8D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.239396 5 C s 192 -5.603436 9 C s
249 -4.748710 11 N pz 104 -3.461205 5 C pz
41 -2.931542 2 N s 195 -2.912570 9 C pz
247 2.869398 11 N px 128 -2.721376 6 N s
194 2.572165 9 C py 14 2.541631 1 O s
Vector 143 Occ=0.000000D+00 E= 9.683059D-01
MO Center= -2.1D-01, 1.1D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.722171 2 N s 104 -6.486228 5 C pz
250 -4.818530 11 N s 159 -4.738870 7 N s
246 -4.561043 11 N s 196 3.991157 9 C s
102 3.916492 5 C px 41 3.755815 2 N s
105 -3.657181 5 C s 249 -2.736939 11 N pz
Vector 144 Occ=0.000000D+00 E= 9.702759D-01
MO Center= -7.9D-01, -9.1D-01, 1.9D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.497258 2 N s 128 -4.083251 6 N s
159 -3.804224 7 N s 192 3.417136 9 C s
132 3.226430 6 N s 158 2.858133 7 N pz
64 2.329306 3 O s 84 -2.287244 4 H s
155 2.158710 7 N s 68 -2.099365 3 O s
Vector 145 Occ=0.000000D+00 E= 1.008579D+00
MO Center= 3.5D-01, -5.4D-01, -4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.786513 5 C s 159 9.261489 7 N s
192 -9.008251 9 C s 132 -7.721114 6 N s
249 -6.144716 11 N pz 194 4.429002 9 C py
37 -3.817851 2 N s 246 3.575628 11 N s
41 -3.514956 2 N s 105 3.055699 5 C s
Vector 146 Occ=0.000000D+00 E= 1.017591D+00
MO Center= 1.8D-01, 2.2D-01, -5.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.491379 7 N s 132 -7.456209 6 N s
128 5.050887 6 N s 161 -4.252753 7 N py
101 3.984956 5 C s 194 -3.800225 9 C py
37 -3.408202 2 N s 158 -3.362066 7 N pz
252 -3.175735 11 N py 103 -2.878648 5 C py
Vector 147 Occ=0.000000D+00 E= 1.032388D+00
MO Center= 2.0D-01, 1.2D-01, -2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.694419 7 N s 132 -5.456528 6 N s
192 -4.066065 9 C s 158 -3.414082 7 N pz
128 3.222640 6 N s 68 -1.875969 3 O s
135 1.848952 6 N pz 156 1.835123 7 N px
276 -1.711714 13 H s 175 -1.505811 8 H s
Vector 148 Occ=0.000000D+00 E= 1.046563D+00
MO Center= 1.9D-01, 6.0D-01, -5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.648928 6 N s 158 -4.792199 7 N pz
192 -3.781499 9 C s 156 3.137562 7 N px
41 -2.640999 2 N s 68 2.369506 3 O s
252 2.263576 11 N py 266 2.245095 12 H s
196 2.223383 9 C s 105 -2.156724 5 C s
Vector 149 Occ=0.000000D+00 E= 1.066431D+00
MO Center= -4.1D-01, -4.9D-01, 9.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.132674 6 N s 158 -3.699904 7 N pz
192 -3.258567 9 C s 84 -2.438629 4 H s
155 -2.224076 7 N s 156 1.995823 7 N px
103 -1.836673 5 C py 131 -1.783073 6 N pz
194 -1.731395 9 C py 101 1.651775 5 C s
Vector 150 Occ=0.000000D+00 E= 1.083717D+00
MO Center= 5.7D-01, 3.0D-01, -1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.554798 11 N s 250 5.986664 11 N s
266 -5.185656 12 H s 155 -3.954764 7 N s
175 3.974224 8 H s 159 -3.596222 7 N s
194 2.881980 9 C py 161 -2.599084 7 N py
252 -2.390344 11 N py 198 2.185921 9 C py
Vector 151 Occ=0.000000D+00 E= 1.118297D+00
MO Center= -4.4D-03, -1.7D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.059109 5 C s 192 -4.948516 9 C s
103 -4.252581 5 C py 249 -4.221339 11 N pz
248 4.018295 11 N py 194 3.945571 9 C py
155 -3.297138 7 N s 132 -2.665845 6 N s
10 2.406969 1 O s 39 2.389779 2 N py
Vector 152 Occ=0.000000D+00 E= 1.165264D+00
MO Center= 3.0D-01, 6.7D-01, -7.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.618602 6 N s 14 4.412728 1 O s
41 -3.596315 2 N s 175 -3.429842 8 H s
101 3.302013 5 C s 159 -3.147956 7 N s
103 -2.780510 5 C py 43 2.481669 2 N py
155 2.418345 7 N s 249 -2.414770 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.176935D+00
MO Center= 2.3D-01, 6.6D-01, -5.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.749341 6 N s 192 1.988506 9 C s
159 -1.919434 7 N s 175 -1.883462 8 H s
219 -1.866200 10 O s 68 -1.781589 3 O s
161 1.713696 7 N py 155 1.573618 7 N s
250 1.524179 11 N s 266 -1.523366 12 H s
Vector 154 Occ=0.000000D+00 E= 1.235151D+00
MO Center= -6.0D-01, -5.0D-01, 9.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.885079 2 N s 68 -11.491299 3 O s
132 -5.068253 6 N s 159 4.687383 7 N s
14 -4.582674 1 O s 64 4.062936 3 O s
44 3.108803 2 N pz 42 -2.623782 2 N px
10 2.556175 1 O s 135 1.888191 6 N pz
Vector 155 Occ=0.000000D+00 E= 1.238648D+00
MO Center= 1.5D-01, -5.7D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.690000 2 N s 14 -10.863605 1 O s
10 3.778246 1 O s 43 -3.414790 2 N py
108 -3.078347 5 C pz 252 -3.062726 11 N py
250 -3.041754 11 N s 266 -2.666734 12 H s
248 -2.597996 11 N py 246 -2.527155 11 N s
Vector 156 Occ=0.000000D+00 E= 1.263497D+00
MO Center= 2.7D-01, 4.1D-01, -6.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.317433 2 N s 159 3.952716 7 N s
157 -3.388830 7 N py 132 -3.358085 6 N s
101 -3.174507 5 C s 196 -3.057338 9 C s
161 -3.023782 7 N py 250 -2.996832 11 N s
194 -2.951535 9 C py 37 2.926769 2 N s
Vector 157 Occ=0.000000D+00 E= 1.276475D+00
MO Center= -8.2D-02, 2.1D-01, 4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.707841 9 C s 14 8.029012 1 O s
68 -6.484428 3 O s 43 5.187917 2 N py
155 4.072792 7 N s 248 3.896935 11 N py
101 -3.865388 5 C s 157 -3.773949 7 N py
42 -3.527613 2 N px 250 2.843551 11 N s
Vector 158 Occ=0.000000D+00 E= 1.305297D+00
MO Center= 2.1D-01, 2.7D-01, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.186932 3 O s 41 -5.068263 2 N s
192 -4.398371 9 C s 219 4.400749 10 O s
105 3.979775 5 C s 43 -3.641598 2 N py
196 -3.484317 9 C s 195 3.325191 9 C pz
246 3.283308 11 N s 252 2.913500 11 N py
Vector 159 Occ=0.000000D+00 E= 1.314689D+00
MO Center= -3.7D-02, 1.5D-01, -2.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.964226 1 O s 196 -4.556159 9 C s
68 -4.231241 3 O s 105 3.718194 5 C s
246 3.454232 11 N s 132 -3.283884 6 N s
159 3.252367 7 N s 250 2.708370 11 N s
42 -2.426778 2 N px 104 2.316429 5 C pz
Vector 160 Occ=0.000000D+00 E= 1.318690D+00
MO Center= -3.1D-01, -3.6D-01, 6.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.892147 9 C s 68 -4.436434 3 O s
246 -3.354210 11 N s 41 3.321595 2 N s
37 2.189283 2 N s 248 -2.173059 11 N py
43 1.706363 2 N py 40 1.644339 2 N pz
219 -1.633095 10 O s 39 -1.581443 2 N py
Vector 161 Occ=0.000000D+00 E= 1.357943D+00
MO Center= 1.3D-02, -4.9D-01, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.477800 2 N s 104 -9.361808 5 C pz
101 -8.919708 5 C s 103 6.258256 5 C py
40 -5.903398 2 N pz 192 5.626651 9 C s
39 4.690205 2 N py 41 4.334467 2 N s
102 4.343990 5 C px 105 -4.025511 5 C s
Vector 162 Occ=0.000000D+00 E= 1.367643D+00
MO Center= 7.3D-02, 1.8D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.613262 9 C s 68 -4.672117 3 O s
128 -4.615630 6 N s 14 3.744101 1 O s
219 -3.584096 10 O s 101 2.837862 5 C s
43 2.637207 2 N py 103 2.369215 5 C py
159 2.112187 7 N s 132 -1.968534 6 N s
Vector 163 Occ=0.000000D+00 E= 1.395958D+00
MO Center= 3.4D-01, -7.1D-02, -5.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.335612 3 O s 14 8.262543 1 O s
132 -8.066308 6 N s 159 7.066110 7 N s
219 6.480850 10 O s 43 6.390705 2 N py
195 5.855806 9 C pz 105 5.627111 5 C s
101 4.943848 5 C s 192 -4.773705 9 C s
Vector 164 Occ=0.000000D+00 E= 1.408208D+00
MO Center= 1.3D-01, 2.8D-01, -3.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.195153 5 C s 37 -7.690684 2 N s
128 -5.530926 6 N s 246 -4.428947 11 N s
40 3.916879 2 N pz 158 3.312747 7 N pz
249 -3.262155 11 N pz 157 -3.175759 7 N py
103 -3.043385 5 C py 105 2.993799 5 C s
Vector 165 Occ=0.000000D+00 E= 1.435835D+00
MO Center= -7.1D-01, -5.2D-01, 1.3D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.216499 3 O s 64 -2.660085 3 O s
101 2.642076 5 C s 39 2.416571 2 N py
41 -2.394153 2 N s 250 -2.302031 11 N s
10 2.111137 1 O s 42 2.101493 2 N px
44 -1.976946 2 N pz 159 1.832765 7 N s
Vector 166 Occ=0.000000D+00 E= 1.459616D+00
MO Center= -1.6D-03, -4.2D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.848193 6 N s 128 3.797793 6 N s
37 3.259923 2 N s 101 -3.165002 5 C s
39 2.917503 2 N py 104 -2.870113 5 C pz
103 -2.781747 5 C py 102 2.441270 5 C px
159 -2.274765 7 N s 246 -2.279933 11 N s
Vector 167 Occ=0.000000D+00 E= 1.499663D+00
MO Center= 2.0D-01, 6.5D-01, -6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -7.293651 6 N s 101 6.927272 5 C s
155 4.295780 7 N s 37 -4.174284 2 N s
105 3.417063 5 C s 132 -3.220549 6 N s
246 2.906094 11 N s 196 -2.863006 9 C s
219 2.783013 10 O s 248 -2.754275 11 N py
Vector 168 Occ=0.000000D+00 E= 1.547066D+00
MO Center= 1.0D-01, -1.8D-01, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.595247 2 N s 41 6.484994 2 N s
101 -5.410255 5 C s 155 5.219293 7 N s
159 -4.808926 7 N s 128 -4.294138 6 N s
265 -4.252452 12 H s 246 4.047606 11 N s
132 3.514766 6 N s 104 -3.330420 5 C pz
Vector 169 Occ=0.000000D+00 E= 1.574694D+00
MO Center= -3.8D-01, -8.4D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.563461 1 O s 159 -2.483635 7 N s
132 2.220923 6 N s 155 2.229996 7 N s
68 -2.104768 3 O s 10 -1.868686 1 O s
43 1.809872 2 N py 192 -1.707207 9 C s
194 1.703384 9 C py 105 -1.682425 5 C s
Vector 170 Occ=0.000000D+00 E= 1.602743D+00
MO Center= -1.3D-01, 6.3D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.034612 5 C s 128 -9.299952 6 N s
246 -6.540815 11 N s 192 5.212115 9 C s
132 -3.994145 6 N s 103 3.944277 5 C py
130 3.225218 6 N py 252 -2.873939 11 N py
159 2.531938 7 N s 41 -2.487761 2 N s
Vector 171 Occ=0.000000D+00 E= 1.627915D+00
MO Center= 6.3D-01, 5.2D-01, -1.3D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 12.024978 11 N s 192 -11.512776 9 C s
155 10.956178 7 N s 128 -8.223320 6 N s
195 -7.509765 9 C pz 132 -6.458397 6 N s
103 5.995620 5 C py 250 5.181987 11 N s
101 -4.551706 5 C s 193 4.098793 9 C px
Vector 172 Occ=0.000000D+00 E= 1.662545D+00
MO Center= 1.9D-01, -1.5D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.963558 11 N s 159 7.511490 7 N s
132 -7.155947 6 N s 155 -4.893329 7 N s
192 -4.675874 9 C s 101 -4.507990 5 C s
105 -3.174557 5 C s 265 -2.887957 12 H s
161 -2.771952 7 N py 162 2.618681 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.681427D+00
MO Center= -3.2D-01, 1.3D-01, 4.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.541653 7 N s 132 -14.957974 6 N s
155 -12.096383 7 N s 128 9.587845 6 N s
135 5.363001 6 N pz 131 -4.942918 6 N pz
158 -4.726228 7 N pz 162 4.428813 7 N pz
196 -3.025020 9 C s 246 2.993979 11 N s
Vector 174 Occ=0.000000D+00 E= 1.735782D+00
MO Center= 4.1D-02, 7.4D-01, -3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.724161 11 N s 155 -4.936005 7 N s
174 4.279180 8 H s 192 -4.024687 9 C s
161 -3.494087 7 N py 196 -3.505786 9 C s
128 3.285078 6 N s 195 -3.285057 9 C pz
157 -3.078066 7 N py 37 -2.903901 2 N s
Vector 175 Occ=0.000000D+00 E= 1.761109D+00
MO Center= -2.0D-01, -7.4D-01, 7.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.529629 6 N s 37 4.059920 2 N s
159 -3.972573 7 N s 101 -3.820657 5 C s
275 3.091537 13 H s 10 -2.655542 1 O s
192 2.207368 9 C s 104 -2.120472 5 C pz
39 2.093512 2 N py 41 2.004917 2 N s
Vector 176 Occ=0.000000D+00 E= 1.781267D+00
MO Center= 8.6D-01, 4.5D-01, -1.5D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.059767 6 N s 159 3.030430 7 N s
275 2.399077 13 H s 155 -2.352052 7 N s
10 -1.896629 1 O s 207 1.762547 9 C d 0
101 -1.502684 5 C s 192 1.463629 9 C s
158 -1.348095 7 N pz 103 -1.325655 5 C py
Vector 177 Occ=0.000000D+00 E= 1.806441D+00
MO Center= 5.8D-02, -8.3D-02, -2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.327451 6 N s 159 4.763613 7 N s
155 -4.472395 7 N s 246 -2.537066 11 N s
103 -2.521644 5 C py 131 -2.524666 6 N pz
275 2.530410 13 H s 132 -2.481594 6 N s
158 -2.123392 7 N pz 265 2.027817 12 H s
Vector 178 Occ=0.000000D+00 E= 1.866576D+00
MO Center= -3.2D-01, -1.0D-01, 4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.932163 4 H s 101 -4.944279 5 C s
132 4.429419 6 N s 64 -4.289597 3 O s
250 3.540125 11 N s 105 -3.457349 5 C s
195 -3.138559 9 C pz 219 -3.045482 10 O s
14 -2.788873 1 O s 265 2.761167 12 H s
Vector 179 Occ=0.000000D+00 E= 1.905805D+00
MO Center= -9.2D-02, -2.4D-01, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.335171 5 C s 37 -4.557608 2 N s
103 -4.392975 5 C py 10 4.063545 1 O s
250 -3.646499 11 N s 275 -3.663704 13 H s
41 -3.555857 2 N s 174 3.443930 8 H s
265 -3.202249 12 H s 40 3.172776 2 N pz
Vector 180 Occ=0.000000D+00 E= 1.935489D+00
MO Center= -3.8D-01, -8.0D-01, 9.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.144716 3 O s 41 -4.373053 2 N s
83 -4.239822 4 H s 104 3.118262 5 C pz
250 3.087678 11 N s 39 -3.035897 2 N py
275 -2.957110 13 H s 12 -2.449871 1 O py
102 -1.947686 5 C px 265 1.925960 12 H s
Vector 181 Occ=0.000000D+00 E= 2.010098D+00
MO Center= -2.8D-01, -1.3D+00, 1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.824324 1 O s 39 5.449707 2 N py
37 -4.074126 2 N s 128 3.671705 6 N s
103 -3.442537 5 C py 38 -3.238374 2 N px
275 -2.921227 13 H s 11 -2.752094 1 O px
12 2.423331 1 O py 41 2.417577 2 N s
Vector 182 Occ=0.000000D+00 E= 2.048828D+00
MO Center= -8.9D-01, -6.1D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.787510 3 O s 37 -6.934575 2 N s
41 6.007858 2 N s 40 -3.147905 2 N pz
132 -3.161806 6 N s 65 2.688334 3 O px
38 2.669082 2 N px 10 2.500900 1 O s
128 -2.177200 6 N s 246 2.185619 11 N s
Vector 183 Occ=0.000000D+00 E= 2.127353D+00
MO Center= -2.0D-01, -9.1D-01, 7.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -5.880258 2 N s 37 5.390607 2 N s
196 3.088498 9 C s 108 2.756901 5 C pz
101 -2.137415 5 C s 12 -1.949647 1 O py
68 1.890001 3 O s 44 -1.779941 2 N pz
64 -1.763021 3 O s 275 -1.643884 13 H s
Vector 184 Occ=0.000000D+00 E= 2.159146D+00
MO Center= 1.7D-01, 2.3D-01, -4.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.036703 2 N s 37 -3.264918 2 N s
132 -2.894239 6 N s 196 -2.859671 9 C s
108 -2.364376 5 C pz 105 2.019280 5 C s
68 -1.988753 3 O s 64 1.792802 3 O s
107 1.792376 5 C py 206 -1.660343 9 C d -1
Vector 185 Occ=0.000000D+00 E= 2.192838D+00
MO Center= 1.0D-02, -2.5D-01, 9.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.333824 6 N s 196 3.177984 9 C s
159 -2.995123 7 N s 155 2.421763 7 N s
68 2.244673 3 O s 105 -2.095573 5 C s
219 -2.032173 10 O s 195 -1.679536 9 C pz
223 -1.655187 10 O s 108 1.646283 5 C pz
Vector 186 Occ=0.000000D+00 E= 2.281142D+00
MO Center= 1.3D+00, 6.7D-01, -2.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.536736 10 O s 192 9.105550 9 C s
195 -4.939346 9 C pz 222 -4.681991 10 O pz
223 -4.489401 10 O s 159 -3.642038 7 N s
104 -3.094680 5 C pz 128 -3.036521 6 N s
132 3.026234 6 N s 155 2.522312 7 N s
Vector 187 Occ=0.000000D+00 E= 2.325063D+00
MO Center= -3.1D-01, -9.4D-01, 9.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.754663 9 C s 14 2.639748 1 O s
43 2.508390 2 N py 68 -1.923110 3 O s
219 1.780663 10 O s 12 1.556687 1 O py
67 1.418707 3 O pz 44 1.391774 2 N pz
103 -1.340737 5 C py 196 -1.333505 9 C s
Vector 188 Occ=0.000000D+00 E= 2.395364D+00
MO Center= 4.9D-01, 4.0D-01, -9.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.173973 3 O s 189 1.437859 9 C px
196 1.350230 9 C s 41 -1.332503 2 N s
42 1.330468 2 N px 44 -1.265743 2 N pz
108 1.051581 5 C pz 101 -0.993374 5 C s
43 -0.970291 2 N py 185 -0.967233 9 C px
Vector 189 Occ=0.000000D+00 E= 2.414681D+00
MO Center= -8.5D-01, -1.3D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.835238 2 N s 68 -4.275760 3 O s
108 -3.629278 5 C pz 14 -3.521241 1 O s
101 -2.436192 5 C s 196 -2.267294 9 C s
107 1.990628 5 C py 44 1.952329 2 N pz
37 1.920690 2 N s 106 1.606217 5 C px
Vector 190 Occ=0.000000D+00 E= 2.483568D+00
MO Center= -1.2D-02, -3.1D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.836931 1 O s 42 -1.708964 2 N px
43 1.549449 2 N py 68 -1.511895 3 O s
98 -1.171105 5 C px 246 -1.096507 11 N s
128 0.881324 6 N s 132 0.874516 6 N s
103 -0.868235 5 C py 102 0.853894 5 C px
Vector 191 Occ=0.000000D+00 E= 2.598229D+00
MO Center= 4.0D-01, 6.3D-01, -9.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.468428 12 H s 159 4.333962 7 N s
248 -4.159183 11 N py 101 4.086248 5 C s
132 -3.931424 6 N s 174 3.886496 8 H s
105 3.651692 5 C s 157 -3.567045 7 N py
250 -2.730220 11 N s 14 1.830761 1 O s
Vector 192 Occ=0.000000D+00 E= 2.761927D+00
MO Center= 2.9D-01, 8.7D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.519708 7 N s 132 -6.690481 6 N s
250 6.412243 11 N s 192 -5.637861 9 C s
174 4.395942 8 H s 246 4.406524 11 N s
157 -4.048374 7 N py 41 -3.687888 2 N s
248 3.423312 11 N py 101 -3.242664 5 C s
Vector 193 Occ=0.000000D+00 E= 2.837564D+00
MO Center= 3.8D-01, 2.9D-01, -7.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.490900 7 N s 132 -1.206929 6 N s
192 -0.922436 9 C s 41 -0.694499 2 N s
101 0.696141 5 C s 200 0.605421 9 C d -2
14 0.590700 1 O s 109 -0.593391 5 C d -2
253 -0.492989 11 N pz 275 0.474835 13 H s
Vector 194 Occ=0.000000D+00 E= 2.859952D+00
MO Center= 4.0D-01, 4.9D-01, -8.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.776144 7 N s 246 4.117732 11 N s
132 -3.459049 6 N s 192 -3.188493 9 C s
155 -2.426960 7 N s 219 1.800224 10 O s
196 -1.693451 9 C s 250 -1.422413 11 N s
105 1.403115 5 C s 128 1.401696 6 N s
Vector 195 Occ=0.000000D+00 E= 2.879633D+00
MO Center= 5.6D-01, 3.4D-01, -9.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.505120 11 N s 41 -1.920819 2 N s
128 -1.791459 6 N s 105 -1.641558 5 C s
108 1.560215 5 C pz 265 1.434136 12 H s
155 1.409515 7 N s 248 1.300069 11 N py
246 -1.205261 11 N s 196 1.096799 9 C s
Vector 196 Occ=0.000000D+00 E= 2.910244D+00
MO Center= 3.4D-01, 1.1D-01, -5.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.171842 5 C s 250 -1.251626 11 N s
41 1.221027 2 N s 104 -1.127078 5 C pz
253 -0.878190 11 N pz 246 -0.812819 11 N s
219 0.764551 10 O s 174 -0.754043 8 H s
108 -0.680933 5 C pz 37 -0.668399 2 N s
Vector 197 Occ=0.000000D+00 E= 2.947168D+00
MO Center= 2.8D-01, -1.2D-02, -4.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.896426 5 C s 128 -3.058017 6 N s
37 -2.449124 2 N s 250 2.214431 11 N s
155 2.147413 7 N s 39 -1.563264 2 N py
41 1.355421 2 N s 246 -1.346891 11 N s
105 -1.312117 5 C s 190 -1.312627 9 C py
Vector 198 Occ=0.000000D+00 E= 3.002675D+00
MO Center= 3.6D-01, 4.7D-01, -7.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.719005 7 N s 128 3.573373 6 N s
103 -2.353818 5 C py 37 -1.763336 2 N s
130 -1.708825 6 N py 249 -1.644945 11 N pz
250 -1.642316 11 N s 99 -1.590881 5 C py
132 1.552163 6 N s 41 1.417653 2 N s
Vector 199 Occ=0.000000D+00 E= 3.012860D+00
MO Center= 4.5D-01, 4.7D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.946925 7 N s 128 -2.409077 6 N s
103 1.971155 5 C py 37 1.589635 2 N s
40 -1.205276 2 N pz 101 -1.163762 5 C s
130 1.136496 6 N py 190 -1.133139 9 C py
249 1.056146 11 N pz 99 0.954207 5 C py
Vector 200 Occ=0.000000D+00 E= 3.090414D+00
MO Center= 4.8D-01, 3.8D-01, -9.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.956903 7 N s 250 -1.749796 11 N s
157 -1.552430 7 N py 101 1.522864 5 C s
206 -1.439206 9 C d -1 194 -1.357436 9 C py
161 -1.232129 7 N py 192 -1.190875 9 C s
196 1.113919 9 C s 198 -1.101447 9 C py
Vector 201 Occ=0.000000D+00 E= 3.118024D+00
MO Center= 2.0D-01, -5.7D-02, -2.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.074462 6 N s 37 2.803879 2 N s
101 2.533980 5 C s 103 2.274965 5 C py
265 -2.258085 12 H s 248 -2.234089 11 N py
250 -2.040310 11 N s 132 -1.934206 6 N s
192 1.791422 9 C s 99 1.760465 5 C py
Vector 202 Occ=0.000000D+00 E= 3.125573D+00
MO Center= 3.6D-01, 1.4D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.092764 5 C s 192 -3.929533 9 C s
159 -3.878579 7 N s 249 -3.153123 11 N pz
132 3.076903 6 N s 104 -2.097399 5 C pz
246 -1.918236 11 N s 247 1.544496 11 N px
102 1.364247 5 C px 195 -1.349476 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.181641D+00
MO Center= 5.3D-02, 1.3D+00, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.977055 6 N s 101 1.849620 5 C s
159 1.842920 7 N s 250 -1.552694 11 N s
248 -1.417325 11 N py 105 1.320303 5 C s
246 -1.233446 11 N s 196 -0.953194 9 C s
108 -0.903712 5 C pz 265 -0.882558 12 H s
Vector 204 Occ=0.000000D+00 E= 3.217916D+00
MO Center= 9.1D-03, 3.2D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.443900 7 N s 246 -3.157701 11 N s
132 -2.902425 6 N s 250 -2.571605 11 N s
37 2.374470 2 N s 248 -2.355551 11 N py
101 2.326109 5 C s 104 -2.136244 5 C pz
105 1.830123 5 C s 265 -1.721262 12 H s
Vector 205 Occ=0.000000D+00 E= 3.226588D+00
MO Center= 3.5D-02, 1.1D-01, -4.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.601006 2 N s 250 -4.178145 11 N s
248 -3.648436 11 N py 132 -3.155143 6 N s
37 -3.067905 2 N s 155 -2.587164 7 N s
196 -2.446814 9 C s 105 2.339845 5 C s
161 -2.325787 7 N py 128 2.262358 6 N s
Vector 206 Occ=0.000000D+00 E= 3.302620D+00
MO Center= 4.0D-01, 1.1D-01, -7.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.068281 11 N s 219 -3.927414 10 O s
37 -3.450153 2 N s 195 -2.763406 9 C pz
191 -2.575565 9 C pz 248 2.389865 11 N py
104 1.980003 5 C pz 155 1.612828 7 N s
100 1.602249 5 C pz 222 -1.556904 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.335862D+00
MO Center= 6.4D-01, -5.9D-01, -8.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.923759 2 N s 243 -0.750612 11 N px
268 -0.708326 12 H px 101 0.691207 5 C s
37 -0.674553 2 N s 239 0.625553 11 N px
250 -0.574384 11 N s 106 0.533301 5 C px
245 -0.515765 11 N pz 38 0.495572 2 N px
Vector 208 Occ=0.000000D+00 E= 3.400794D+00
MO Center= -5.3D-01, -9.3D-01, 1.1D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.768861 7 N s 41 -4.191194 2 N s
132 -4.134930 6 N s 246 -2.651858 11 N s
101 1.858553 5 C s 135 1.593830 6 N pz
105 1.357968 5 C s 14 1.342723 1 O s
162 1.343331 7 N pz 195 1.303832 9 C pz
Vector 209 Occ=0.000000D+00 E= 3.402747D+00
MO Center= -4.8D-01, -7.6D-01, 1.1D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.391355 11 N s 132 1.975407 6 N s
159 -1.791758 7 N s 101 -1.680682 5 C s
250 1.652845 11 N s 248 1.356689 11 N py
41 1.283780 2 N s 68 -1.235731 3 O s
34 1.136478 2 N px 38 -1.054286 2 N px
Vector 210 Occ=0.000000D+00 E= 3.433909D+00
MO Center= -1.8D-01, 1.4D+00, -2.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.996923 6 N px 159 -0.837453 7 N s
121 -0.764735 6 N px 177 -0.650188 8 H px
133 0.645682 6 N px 108 -0.575150 5 C pz
127 0.555583 6 N pz 132 0.549310 6 N s
134 0.534001 6 N py 129 -0.529699 6 N px
Vector 211 Occ=0.000000D+00 E= 3.457498D+00
MO Center= -6.8D-01, -4.3D-01, 1.5D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.386029 7 N s 132 -2.636296 6 N s
135 1.813694 6 N pz 175 -1.287418 8 H s
134 -1.243598 6 N py 248 -1.180395 11 N py
161 1.160913 7 N py 39 -1.149610 2 N py
101 1.150667 5 C s 252 1.153285 11 N py
Vector 212 Occ=0.000000D+00 E= 3.503774D+00
MO Center= 1.2D-01, 2.5D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.608599 6 N s 159 -3.681808 7 N s
192 1.546549 9 C s 161 1.389468 7 N py
175 -1.378419 8 H s 162 -1.330630 7 N pz
219 -1.280294 10 O s 266 1.205478 12 H s
207 1.023578 9 C d 0 157 0.985238 7 N py
Vector 213 Occ=0.000000D+00 E= 3.553145D+00
MO Center= -6.3D-01, -8.2D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.172041 11 N s 132 1.121774 6 N s
128 0.923003 6 N s 249 0.865604 11 N pz
266 0.830748 12 H s 155 -0.785723 7 N s
195 0.712907 9 C pz 115 -0.688926 5 C d -1
159 -0.656133 7 N s 87 0.642051 4 H py
Vector 214 Occ=0.000000D+00 E= 3.555365D+00
MO Center= -1.2D-01, -1.0D+00, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.604089 7 N s 132 -3.139796 6 N s
192 -1.649199 9 C s 249 1.579775 11 N pz
266 1.283500 12 H s 104 1.233994 5 C pz
43 1.197573 2 N py 219 1.157944 10 O s
247 -1.113524 11 N px 101 -1.071359 5 C s
Vector 215 Occ=0.000000D+00 E= 3.577212D+00
MO Center= -8.6D-02, 7.5D-01, -1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.940242 6 N s 250 -0.838572 11 N s
152 -0.798035 7 N px 156 0.715383 7 N px
125 0.647757 6 N px 159 -0.637424 7 N s
148 0.592465 7 N px 128 0.581088 6 N s
154 -0.516108 7 N pz 243 0.481761 11 N px
Vector 216 Occ=0.000000D+00 E= 3.625269D+00
MO Center= -2.4D-01, -1.2D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.886579 6 N s 37 3.682429 2 N s
159 -3.511206 7 N s 105 -2.931212 5 C s
101 -2.815659 5 C s 192 2.509276 9 C s
196 2.443702 9 C s 246 -2.120852 11 N s
41 2.075714 2 N s 104 -1.978238 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.633163D+00
MO Center= 6.2D-01, -3.6D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.301626 6 N s 247 -1.167789 11 N px
159 -1.126516 7 N s 243 0.857957 11 N px
41 -0.776784 2 N s 268 -0.753381 12 H px
249 -0.739571 11 N pz 102 0.681406 5 C px
239 -0.668666 11 N px 196 0.597686 9 C s
Vector 218 Occ=0.000000D+00 E= 3.695689D+00
MO Center= -1.6D-01, -1.2D-01, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.460960 5 C s 155 -3.226380 7 N s
192 2.670844 9 C s 37 -2.056255 2 N s
246 -2.027653 11 N s 128 1.948229 6 N s
266 -1.624687 12 H s 159 1.567174 7 N s
157 1.510371 7 N py 41 -1.398888 2 N s
Vector 219 Occ=0.000000D+00 E= 3.717034D+00
MO Center= -4.0D-01, -9.7D-01, 1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.200402 5 C s 159 2.474958 7 N s
155 -1.805018 7 N s 105 1.562820 5 C s
276 -1.515832 13 H s 266 -1.431776 12 H s
84 -1.407804 4 H s 128 1.406715 6 N s
132 -1.394499 6 N s 37 -1.363837 2 N s
Vector 220 Occ=0.000000D+00 E= 3.720677D+00
MO Center= -3.0D-01, -1.1D-01, 5.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.703567 2 N s 101 -3.297075 5 C s
105 -2.416274 5 C s 159 -2.153909 7 N s
196 2.164234 9 C s 104 -2.120575 5 C pz
246 -1.607473 11 N s 102 1.473722 5 C px
249 -1.436305 11 N pz 40 -1.366548 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.749914D+00
MO Center= -6.8D-01, -9.3D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.597163 11 N s 192 -2.210195 9 C s
104 1.843538 5 C pz 159 1.830787 7 N s
132 -1.759093 6 N s 37 -1.536362 2 N s
84 1.437562 4 H s 249 1.241545 11 N pz
155 1.211364 7 N s 68 -1.065821 3 O s
Vector 222 Occ=0.000000D+00 E= 3.829685D+00
MO Center= 7.3D-01, -4.3D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.798892 9 C s 159 -4.007777 7 N s
132 3.693873 6 N s 196 2.441294 9 C s
248 -2.387675 11 N py 246 -1.946767 11 N s
105 -1.687908 5 C s 128 -1.642872 6 N s
249 1.639993 11 N pz 157 1.612574 7 N py
Vector 223 Occ=0.000000D+00 E= 3.842053D+00
MO Center= 1.7D-01, 6.8D-01, -5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.003653 5 C s 192 3.993178 9 C s
159 3.014638 7 N s 246 -2.896253 11 N s
132 -2.737457 6 N s 250 -2.588959 11 N s
249 -2.336460 11 N pz 158 2.086490 7 N pz
105 1.810094 5 C s 247 1.710410 11 N px
Vector 224 Occ=0.000000D+00 E= 3.901096D+00
MO Center= -4.0D-01, -2.0D-01, 7.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.568859 6 N s 159 -3.632348 7 N s
246 -2.010532 11 N s 128 1.811750 6 N s
250 -1.737049 11 N s 158 -1.579400 7 N pz
196 1.547783 9 C s 10 -1.478257 1 O s
155 -1.436221 7 N s 35 -1.386310 2 N py
Vector 225 Occ=0.000000D+00 E= 4.090105D+00
MO Center= -2.6D-01, 3.7D-02, 4.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.063422 6 N s 159 2.100157 7 N s
155 -2.029079 7 N s 101 -1.801375 5 C s
132 -1.455780 6 N s 103 -1.356747 5 C py
246 -1.341265 11 N s 158 -1.292216 7 N pz
131 -1.074380 6 N pz 36 -1.054764 2 N pz
Vector 226 Occ=0.000000D+00 E= 4.272481D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.661890 6 N s 159 4.718854 7 N s
155 -3.994647 7 N s 132 -3.722653 6 N s
158 -1.914641 7 N pz 37 -1.892022 2 N s
41 1.804602 2 N s 131 -1.568324 6 N pz
192 1.560251 9 C s 68 -1.530801 3 O s
Vector 227 Occ=0.000000D+00 E= 4.314215D+00
MO Center= 2.6D-01, 1.2D+00, -8.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.574352 6 N s 159 -3.158150 7 N s
196 2.189945 9 C s 105 -2.132365 5 C s
155 2.102821 7 N s 192 -2.089416 9 C s
219 1.649065 10 O s 174 -1.484997 8 H s
128 -1.384762 6 N s 246 1.202626 11 N s
Vector 228 Occ=0.000000D+00 E= 4.320895D+00
MO Center= -5.9D-02, 1.4D+00, -4.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.105824 7 N s 192 -0.943677 9 C s
105 -0.771861 5 C s 219 0.730880 10 O s
196 0.707228 9 C s 132 0.664300 6 N s
128 -0.647572 6 N s 165 -0.646780 7 N d 0
174 -0.621450 8 H s 37 -0.569016 2 N s
Vector 229 Occ=0.000000D+00 E= 4.363734D+00
MO Center= -1.3D-01, 4.7D-01, 6.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.668908 5 C s 37 -4.368593 2 N s
155 2.217932 7 N s 159 -2.033570 7 N s
103 -1.768526 5 C py 128 -1.675239 6 N s
246 -1.464294 11 N s 40 1.363360 2 N pz
158 1.357360 7 N pz 131 1.159457 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.417894D+00
MO Center= -2.7D-01, 8.7D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.952642 5 C s 37 -0.718913 2 N s
136 -0.509493 6 N d -2 104 0.467721 5 C pz
137 -0.461499 6 N d -1 250 0.458536 11 N s
140 0.420630 6 N d 2 163 -0.414077 7 N d -2
155 0.399825 7 N s 47 -0.381067 2 N d 0
Vector 231 Occ=0.000000D+00 E= 4.456147D+00
MO Center= 4.8D-02, -2.0D-01, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.919908 6 N s 105 -0.537638 5 C s
256 0.528733 11 N d 0 43 0.498908 2 N py
102 0.491426 5 C px 14 0.447667 1 O s
257 -0.432472 11 N d 1 50 -0.425409 2 N d -2
67 0.410020 3 O pz 49 -0.406842 2 N d 2
Vector 232 Occ=0.000000D+00 E= 4.487020D+00
MO Center= -1.7D-01, 4.9D-02, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.764698 3 O s 10 -0.646062 1 O s
39 -0.591289 2 N py 155 -0.557108 7 N s
132 -0.519071 6 N s 45 0.506910 2 N d -2
50 -0.456732 2 N d -2 128 0.455684 6 N s
68 0.417083 3 O s 12 -0.387985 1 O py
Vector 233 Occ=0.000000D+00 E= 4.522215D+00
MO Center= -2.7D-01, 5.2D-02, 4.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.220525 6 N s 101 -3.761593 5 C s
155 -1.753154 7 N s 103 -1.533042 5 C py
159 1.328854 7 N s 196 -1.180259 9 C s
246 1.107495 11 N s 252 1.075845 11 N py
129 0.834466 6 N px 158 -0.826808 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.544698D+00
MO Center= -7.9D-02, 2.8D-01, 9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -1.351388 6 N s 101 1.253718 5 C s
132 -0.712891 6 N s 103 0.630028 5 C py
155 0.514481 7 N s 9 0.486492 1 O pz
13 -0.483727 1 O pz 64 0.451966 3 O s
159 0.444689 7 N s 52 0.430634 2 N d 0
Vector 235 Occ=0.000000D+00 E= 4.570505D+00
MO Center= -5.1D-01, 1.7D-01, 6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.217990 5 C s 128 -4.054211 6 N s
105 2.523837 5 C s 37 -2.337025 2 N s
246 -2.045723 11 N s 155 1.896855 7 N s
196 -1.619338 9 C s 108 -1.319740 5 C pz
68 -1.265525 3 O s 159 -1.236777 7 N s
Vector 236 Occ=0.000000D+00 E= 4.576012D+00
MO Center= 1.2D-02, 1.5D-01, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.569897 5 C s 37 -1.668512 2 N s
246 -1.478286 11 N s 128 -1.164235 6 N s
14 -1.106211 1 O s 105 1.016152 5 C s
43 -0.859453 2 N py 9 -0.810311 1 O pz
250 -0.773387 11 N s 192 0.769313 9 C s
Vector 237 Occ=0.000000D+00 E= 4.595826D+00
MO Center= -3.2D-01, -3.5D-01, 7.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.664474 5 C s 9 -0.782844 1 O pz
37 -0.740214 2 N s 155 -0.713387 7 N s
14 -0.666217 1 O s 5 0.614927 1 O pz
196 0.598830 9 C s 61 -0.583735 3 O px
43 -0.556370 2 N py 68 0.555422 3 O s
Vector 238 Occ=0.000000D+00 E= 4.623390D+00
MO Center= 4.7D-01, 5.5D-01, -1.0D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.111398 6 N s 155 2.803207 7 N s
159 -2.799410 7 N s 246 -2.063961 11 N s
128 -1.511388 6 N s 130 -1.499360 6 N py
131 1.488843 6 N pz 134 1.464764 6 N py
158 1.387259 7 N pz 135 -1.332190 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.654209D+00
MO Center= 6.8D-01, 3.4D-01, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.956576 10 O px 212 -0.765546 10 O px
220 -0.671025 10 O px 43 0.640159 2 N py
132 0.590926 6 N s 14 0.575105 1 O s
159 -0.551006 7 N s 218 0.534478 10 O pz
116 0.468045 5 C d 0 155 0.457941 7 N s
Vector 240 Occ=0.000000D+00 E= 4.677340D+00
MO Center= 3.5D-02, -5.6D-02, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.735534 7 N s 246 0.683067 11 N s
132 -0.677079 6 N s 41 -0.654901 2 N s
155 -0.597997 7 N s 114 -0.497242 5 C d -2
130 0.484814 6 N py 262 0.484054 11 N d 1
104 0.450126 5 C pz 141 -0.437038 6 N d -2
Vector 241 Occ=0.000000D+00 E= 4.691524D+00
MO Center= -2.8D-01, 1.0D+00, 7.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.539507 6 N s 159 -5.497862 7 N s
192 2.067462 9 C s 37 -2.000704 2 N s
155 -2.004611 7 N s 130 -1.556890 6 N py
103 -1.518604 5 C py 128 1.501828 6 N s
195 1.429078 9 C pz 162 -1.391522 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.732411D+00
MO Center= 6.7D-01, 1.2D-01, -1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -0.833696 10 O px 37 0.767195 2 N s
212 0.650803 10 O px 259 0.582404 11 N d -2
116 0.550004 5 C d 0 104 -0.526319 5 C pz
254 -0.521615 11 N d -2 218 -0.459110 10 O pz
263 -0.460402 11 N d 2 68 0.447538 3 O s
Vector 243 Occ=0.000000D+00 E= 4.752499D+00
MO Center= -4.3D-01, -6.1D-01, 9.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.229049 5 C s 105 1.738495 5 C s
246 -1.032217 11 N s 41 -0.992283 2 N s
196 -0.793179 9 C s 44 0.732869 2 N pz
97 0.716402 5 C s 132 -0.680385 6 N s
250 -0.632919 11 N s 130 0.624477 6 N py
Vector 244 Occ=0.000000D+00 E= 4.817521D+00
MO Center= 2.0D-01, 9.7D-01, -7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.251753 7 N s 105 -2.015832 5 C s
128 -1.924286 6 N s 192 -1.893438 9 C s
104 -1.813277 5 C pz 37 1.554256 2 N s
132 1.405310 6 N s 195 -1.269307 9 C pz
249 -1.193228 11 N pz 250 1.140629 11 N s
Vector 245 Occ=0.000000D+00 E= 4.827549D+00
MO Center= 4.1D-01, 4.0D-02, -6.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.358779 6 N s 41 2.341370 2 N s
101 -2.320519 5 C s 128 1.945882 6 N s
155 -1.682395 7 N s 37 1.610640 2 N s
103 1.209894 5 C py 40 -1.163127 2 N pz
104 -1.144452 5 C pz 159 1.064989 7 N s
Vector 246 Occ=0.000000D+00 E= 4.870272D+00
MO Center= 5.4D-01, -4.3D-01, -7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.230812 5 C s 246 -1.603104 11 N s
159 1.371025 7 N s 41 -1.120855 2 N s
261 -1.067743 11 N d 0 248 1.000125 11 N py
266 0.986568 12 H s 37 -0.938035 2 N s
155 -0.899785 7 N s 196 0.883729 9 C s
Vector 247 Occ=0.000000D+00 E= 4.929696D+00
MO Center= -3.5D-01, -2.7D-04, 6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.053016 2 N s 64 1.424390 3 O s
103 1.348745 5 C py 10 1.106668 1 O s
40 -1.022295 2 N pz 99 1.026445 5 C py
104 -1.020278 5 C pz 68 -0.963223 3 O s
50 0.861809 2 N d -2 39 0.849588 2 N py
Vector 248 Occ=0.000000D+00 E= 4.984214D+00
MO Center= -4.4D-01, -7.0D-01, 1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.562042 6 N s 159 2.220820 7 N s
132 -2.175516 6 N s 155 -1.518152 7 N s
131 -1.198477 6 N pz 10 -0.960969 1 O s
135 0.947439 6 N pz 118 0.926489 5 C d 2
53 0.907805 2 N d 1 158 -0.904552 7 N pz
Vector 249 Occ=0.000000D+00 E= 4.995334D+00
MO Center= 1.0D-01, 6.2D-01, -3.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.998512 7 N s 132 3.924832 6 N s
246 2.115507 11 N s 101 -1.838409 5 C s
158 1.838652 7 N pz 131 1.681489 6 N pz
194 1.640138 9 C py 130 -1.600295 6 N py
135 -1.409246 6 N pz 260 -1.153418 11 N d -1
Vector 250 Occ=0.000000D+00 E= 5.061134D+00
MO Center= 1.6D-01, 3.2D-01, -3.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.528738 7 N s 265 -2.264860 12 H s
104 -2.155863 5 C pz 250 -1.946082 11 N s
37 1.838403 2 N s 41 1.712486 2 N s
105 1.507858 5 C s 248 -1.467836 11 N py
175 -1.383774 8 H s 244 -1.376479 11 N py
Vector 251 Occ=0.000000D+00 E= 5.118101D+00
MO Center= 5.1D-01, 5.7D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.840002 7 N s 132 -2.014076 6 N s
194 -1.745665 9 C py 157 -1.582025 7 N py
174 1.464526 8 H s 250 -1.329865 11 N s
206 -1.314986 9 C d -1 245 1.287106 11 N pz
37 -1.143286 2 N s 161 -1.133548 7 N py
Vector 252 Occ=0.000000D+00 E= 5.220723D+00
MO Center= -6.5D-01, -7.4D-01, 1.3D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.530889 7 N s 132 -2.084563 6 N s
64 1.778895 3 O s 68 -1.534289 3 O s
36 -1.042267 2 N pz 100 -0.914329 5 C pz
83 -0.886407 4 H s 62 -0.869399 3 O py
135 0.834048 6 N pz 10 0.794172 1 O s
Vector 253 Occ=0.000000D+00 E= 5.327709D+00
MO Center= 3.3D-02, -1.9D-01, 5.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.981788 9 C s 14 1.821055 1 O s
155 -1.718012 7 N s 37 -1.490023 2 N s
10 -1.470640 1 O s 101 1.437168 5 C s
68 -1.322721 3 O s 41 -1.095637 2 N s
115 -1.093896 5 C d -1 174 1.091889 8 H s
Vector 254 Occ=0.000000D+00 E= 5.415451D+00
MO Center= 8.6D-02, 3.6D-01, -2.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.739425 7 N s 265 2.784590 12 H s
174 -2.482364 8 H s 128 -2.427253 6 N s
250 2.436637 11 N s 248 1.665296 11 N py
14 1.612330 1 O s 249 1.569757 11 N pz
172 -1.389538 7 N d 2 244 1.343044 11 N py
Vector 255 Occ=0.000000D+00 E= 5.553693D+00
MO Center= 2.4D-01, -3.9D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.731420 7 N s 246 4.623775 11 N s
132 -4.081622 6 N s 68 -2.144220 3 O s
161 -1.784805 7 N py 155 -1.637231 7 N s
14 1.570245 1 O s 174 1.502226 8 H s
265 -1.395670 12 H s 157 -1.299154 7 N py
Vector 256 Occ=0.000000D+00 E= 5.603146D+00
MO Center= -1.9D-01, 7.9D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.181712 6 N s 246 -1.585537 11 N s
103 -1.498269 5 C py 14 -1.221924 1 O s
154 -1.073162 7 N pz 250 -1.040184 11 N s
127 -1.011718 6 N pz 105 0.987589 5 C s
153 0.966052 7 N py 130 -0.941146 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768664D+00
MO Center= 8.0D-01, 2.3D-01, -1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -5.058725 10 O s 159 -4.862903 7 N s
132 4.832751 6 N s 192 3.853006 9 C s
196 2.767027 9 C s 191 -2.359675 9 C pz
105 -2.062316 5 C s 41 -2.017701 2 N s
195 -1.892347 9 C pz 218 -1.795636 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.838444D+00
MO Center= -5.8D-01, -1.2D+00, 1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.657604 6 N s 159 -1.663514 7 N s
8 1.427145 1 O py 35 1.242791 2 N py
14 -1.233847 1 O s 63 1.183219 3 O pz
196 1.174014 9 C s 219 -1.157847 10 O s
105 -1.131666 5 C s 68 1.124270 3 O s
Vector 259 Occ=0.000000D+00 E= 5.844565D+00
MO Center= -1.4D-01, -5.9D-02, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.112213 10 O s 41 -2.378380 2 N s
104 2.149020 5 C pz 192 -2.067689 9 C s
37 -2.019390 2 N s 128 1.633411 6 N s
191 1.634746 9 C pz 115 -1.614218 5 C d -1
40 1.604521 2 N pz 105 1.544219 5 C s
Vector 260 Occ=0.000000D+00 E= 6.411083D+00
MO Center= 1.3D+00, 8.2D-01, -2.7D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.878343 10 O d -2 228 0.528305 10 O d -1
232 -0.466237 10 O d -2 231 -0.457320 10 O d 2
101 0.352815 5 C s 233 -0.282713 10 O d -1
236 0.243857 10 O d 2 205 0.227265 9 C d -2
37 -0.208783 2 N s 105 0.192680 5 C s
Vector 261 Occ=0.000000D+00 E= 6.443362D+00
MO Center= -7.7D-01, -1.1D+00, 1.7D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.043963 5 C s 37 -1.780627 2 N s
41 -1.756366 2 N s 105 1.471893 5 C s
159 -1.207541 7 N s 132 1.184320 6 N s
246 -0.778303 11 N s 103 -0.760824 5 C py
128 -0.754470 6 N s 40 0.747481 2 N pz
Vector 262 Occ=0.000000D+00 E= 6.463287D+00
MO Center= -7.5D-02, -7.0D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.056328 9 C s 105 -0.918503 5 C s
195 -0.791763 9 C pz 39 0.764375 2 N py
219 -0.684978 10 O s 21 0.670712 1 O d 1
76 0.579764 3 O d 2 155 0.565191 7 N s
108 0.511851 5 C pz 64 -0.493993 3 O s
Vector 263 Occ=0.000000D+00 E= 6.471348D+00
MO Center= 6.8D-01, 2.1D-01, -1.3D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.147459 9 C s 195 1.091900 9 C pz
219 1.071345 10 O s 105 0.928658 5 C s
155 -0.885776 7 N s 246 -0.877154 11 N s
231 -0.755737 10 O d 2 41 0.579458 2 N s
193 -0.552833 9 C px 223 0.552835 10 O s
Vector 264 Occ=0.000000D+00 E= 6.490015D+00
MO Center= -6.3D-03, -1.9D+00, 1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.053365 11 N s 246 1.004468 11 N s
195 -0.824976 9 C pz 19 0.797051 1 O d -1
192 -0.710399 9 C s 101 -0.695694 5 C s
155 0.694624 7 N s 64 0.549802 3 O s
248 0.548717 11 N py 219 -0.545923 10 O s
Vector 265 Occ=0.000000D+00 E= 6.496334D+00
MO Center= -1.2D+00, -4.8D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.822757 7 N s 132 -1.312117 6 N s
128 1.129810 6 N s 155 -1.126591 7 N s
41 -1.059601 2 N s 37 -0.989141 2 N s
73 0.736801 3 O d -1 105 0.728111 5 C s
101 0.677546 5 C s 131 -0.680748 6 N pz
Vector 266 Occ=0.000000D+00 E= 6.603691D+00
MO Center= -5.3D-01, -1.4D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.488054 1 O s 159 1.089738 7 N s
64 -1.051510 3 O s 246 -0.989524 11 N s
250 -0.930165 11 N s 14 0.914420 1 O s
39 0.874494 2 N py 128 0.878268 6 N s
11 -0.858160 1 O px 101 0.835857 5 C s
Vector 267 Occ=0.000000D+00 E= 6.680055D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.856462 10 O d 0 234 -0.655820 10 O d 0
230 -0.619377 10 O d 1 220 -0.513041 10 O px
235 0.479409 10 O d 1 207 -0.426518 9 C d 0
231 -0.411592 10 O d 2 208 0.364647 9 C d 1
236 0.316023 10 O d 2 222 -0.294177 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.718841D+00
MO Center= -7.9D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.932353 3 O s 37 -1.754939 2 N s
10 1.595787 1 O s 159 -1.300046 7 N s
83 -1.217342 4 H s 66 -1.107153 3 O py
40 -1.094091 2 N pz 275 -1.054219 13 H s
68 0.985258 3 O s 11 -0.972292 1 O px
Vector 269 Occ=0.000000D+00 E= 6.768453D+00
MO Center= -5.0D-02, -2.0D+00, 1.3D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -2.443610 2 N s 10 2.381610 1 O s
14 2.238867 1 O s 68 -1.346723 3 O s
43 1.287270 2 N py 39 1.163606 2 N py
132 -1.028393 6 N s 159 0.965149 7 N s
275 -0.957855 13 H s 103 -0.920166 5 C py
Vector 270 Occ=0.000000D+00 E= 6.781808D+00
MO Center= -1.3D+00, -4.1D-01, 2.1D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.516382 2 N s 64 -2.490132 3 O s
68 -2.126058 3 O s 14 1.279458 1 O s
39 1.118250 2 N py 43 0.920684 2 N py
65 -0.916074 3 O px 83 0.918034 4 H s
38 -0.909359 2 N px 42 -0.874482 2 N px
Vector 271 Occ=0.000000D+00 E= 6.854891D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.569001 9 C s 219 -2.621599 10 O s
132 2.160345 6 N s 159 -1.973839 7 N s
223 -1.692523 10 O s 222 -1.561620 10 O pz
196 1.153614 9 C s 246 -1.073006 11 N s
250 -1.068017 11 N s 230 0.850964 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.894112D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.289469 9 C d -1 221 1.049239 10 O py
228 -0.985272 10 O d -1 233 0.954039 10 O d -1
246 0.863477 11 N s 248 0.848928 11 N py
192 -0.664463 9 C s 205 -0.568620 9 C d -2
250 0.556214 11 N s 101 -0.545811 5 C s
Vector 273 Occ=0.000000D+00 E= 6.990777D+00
MO Center= -5.4D-01, -1.4D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.508006 1 O s 68 -2.386850 3 O s
12 1.723189 1 O py 43 1.640445 2 N py
39 1.614870 2 N py 67 1.503397 3 O pz
275 1.421058 13 H s 83 -1.267026 4 H s
38 -1.189213 2 N px 42 -1.094841 2 N px
Vector 274 Occ=0.000000D+00 E= 7.020317D+00
MO Center= -8.8D-01, -9.9D-01, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.503624 2 N s 67 1.423146 3 O pz
83 -1.421658 4 H s 68 -1.253246 3 O s
275 -1.151121 13 H s 10 0.882847 1 O s
12 -0.845714 1 O py 23 0.682704 1 O d -2
18 -0.676295 1 O d -2 78 -0.663829 3 O d -1
Vector 275 Occ=0.000000D+00 E= 2.352347D+01
MO Center= 1.2D-01, 4.4D-02, -1.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.033433 5 C s 92 -1.838194 5 C s
101 -1.684503 5 C s 246 1.188194 11 N s
192 -1.093499 9 C s 37 1.078322 2 N s
184 0.981370 9 C s 183 -0.887222 9 C s
97 -0.864851 5 C s 219 0.838406 10 O s
Vector 276 Occ=0.000000D+00 E= 2.371864D+01
MO Center= 6.9D-01, 5.0D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.053538 9 C s 183 -1.842034 9 C s
219 1.721204 10 O s 192 -1.246073 9 C s
196 1.079616 9 C s 188 -1.049078 9 C s
105 -0.997182 5 C s 93 -0.991947 5 C s
195 0.925204 9 C pz 92 0.889405 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498698D+01
MO Center= -2.1D-01, 5.6D-01, 1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.509859 5 C s 29 -1.377127 2 N s
147 -1.341620 7 N s 28 1.292742 2 N s
146 1.262615 7 N s 120 -1.111220 6 N s
119 1.046244 6 N s 128 -0.876035 6 N s
250 -0.802667 11 N s 246 -0.709034 11 N s
Vector 278 Occ=0.000000D+00 E= 3.516360D+01
MO Center= -2.6D-01, 2.1D-01, 3.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.714814 2 N s 28 1.601110 2 N s
147 1.363335 7 N s 146 -1.276242 7 N s
192 -0.686742 9 C s 250 0.637663 11 N s
120 0.625091 6 N s 104 0.593623 5 C pz
119 -0.585312 6 N s 37 -0.547219 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520384D+01
MO Center= 1.3D-01, 4.6D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.501738 11 N s 237 1.407070 11 N s
120 -1.266231 6 N s 119 1.184717 6 N s
147 1.010727 7 N s 146 -0.945210 7 N s
128 -0.808224 6 N s 159 -0.676151 7 N s
103 0.666144 5 C py 29 0.630879 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528364D+01
MO Center= 1.7D-01, 4.4D-01, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.620735 11 N s 237 1.514860 11 N s
120 1.430777 6 N s 119 -1.335425 6 N s
246 -1.011313 11 N s 128 0.937042 6 N s
147 -0.761905 7 N s 146 0.710848 7 N s
195 0.675367 9 C pz 103 -0.604655 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952710D+01
MO Center= -4.4D-01, -1.5D+00, 1.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.118325 2 N s 2 1.942694 1 O s
1 -1.858107 1 O s 56 1.319805 3 O s
55 -1.262559 3 O s 14 -1.097831 1 O s
68 -0.807870 3 O s 10 0.743857 1 O s
64 0.510433 3 O s 108 -0.478851 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.955503D+01
MO Center= -9.2D-01, -8.9D-01, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.932396 3 O s 55 1.847292 3 O s
2 1.322557 1 O s 1 -1.264092 1 O s
68 1.213560 3 O s 14 -0.857349 1 O s
64 -0.857495 3 O s 43 -0.670983 2 N py
10 0.625877 1 O s 42 0.548045 2 N px
Vector 283 Occ=0.000000D+00 E= 4.966531D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 3.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.341507 10 O s 210 2.237197 10 O s
195 -0.766361 9 C pz 219 -0.709480 10 O s
128 -0.514473 6 N s 223 -0.437610 10 O s
215 0.421152 10 O s 105 -0.408674 5 C s
250 0.395165 11 N s 155 0.388595 7 N s
center of mass
--------------
x = 0.08712509 y = 0.03012324 z = -0.12739291
moments of inertia (a.u.)
------------------
1744.270882376373 -116.065558806634 531.567382285975
-116.065558806634 1394.322977527379 495.171892677219
531.567382285975 495.171892677219 952.036781812076
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.558022 -2.700328 -2.700328 4.842633
1 0 1 0 -0.748766 -0.331132 -0.331132 -0.086503
1 0 0 1 1.199493 3.690384 3.690384 -6.181274
2 2 0 0 -30.508178 -93.455755 -93.455755 156.403331
2 1 1 0 3.741140 -28.641755 -28.641755 61.024649
2 1 0 1 -7.735533 134.642174 134.642174 -277.019881
2 0 2 0 -9.870715 -182.973117 -182.973117 356.075519
2 0 1 1 -12.997835 124.685273 124.685273 -262.368381
2 0 0 2 -14.650156 -293.405114 -293.405114 572.160071
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.029657 -3.949669 2.433929 0.002865 -0.001817 -0.001379
2 N -0.967471 -1.608516 2.274287 -0.003633 -0.004717 -0.004831
3 O -2.600741 -0.673359 3.974869 -0.001998 0.006283 0.007084
4 H -2.342466 -1.533118 5.601566 -0.002619 -0.002666 -0.001856
5 C -0.097823 -0.175393 0.443216 0.008434 0.004353 0.007420
6 N -0.758729 2.408142 0.379684 -0.006380 0.000345 0.000802
7 N 0.190940 3.223892 -1.597997 -0.001008 -0.005960 0.003749
8 H 0.004527 5.112037 -2.074818 0.000520 0.001854 -0.000139
9 C 1.624385 1.213517 -3.216312 0.003955 -0.005078 0.001150
10 O 2.615978 1.595488 -5.148721 0.003819 0.004192 -0.010675
11 N 1.196924 -0.871712 -1.642704 -0.004486 0.000976 -0.002102
12 H 1.860199 -2.628227 -2.064060 -0.000871 -0.000369 -0.000447
13 H -1.355282 -5.108266 3.021104 0.001403 0.002604 0.001225
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.35 |
----------------------------------------
| WALL | 0.03 | 27.39 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -522.55629792 -1.3D-03 0.01180 0.00243 0.08408 0.27189 2915.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33726 0.00084
2 Stretch 1 13 0.98211 -0.00224
3 Stretch 2 3 1.34228 0.00781
4 Stretch 2 5 1.31370 0.00176
5 Stretch 3 4 0.98319 -0.00076
6 Stretch 5 6 1.41157 -0.00158
7 Stretch 5 11 1.35042 0.00524
8 Stretch 6 7 1.23861 0.00182
9 Stretch 7 8 1.03524 0.00177
10 Stretch 7 9 1.56222 0.00387
11 Stretch 9 10 1.16700 0.01180
12 Stretch 9 11 1.40079 0.00140
13 Stretch 11 12 1.01828 0.00013
14 Bend 1 2 3 122.55818 0.00069
15 Bend 1 2 5 116.83418 -0.00152
16 Bend 2 1 13 109.46704 -0.00111
17 Bend 2 3 4 109.07904 -0.00030
18 Bend 2 5 6 119.33329 -0.00018
19 Bend 2 5 11 128.54356 -0.00036
20 Bend 3 2 5 120.47958 0.00079
21 Bend 5 6 7 104.90087 -0.00074
22 Bend 5 11 9 110.66465 0.00101
23 Bend 5 11 12 127.08068 -0.00055
24 Bend 6 5 11 111.74712 0.00038
25 Bend 6 7 8 120.24175 -0.00140
26 Bend 6 7 9 115.01445 0.00290
27 Bend 7 9 10 125.50115 0.00037
28 Bend 7 9 11 97.59419 -0.00361
29 Bend 8 7 9 124.74379 -0.00150
30 Bend 9 11 12 122.22431 -0.00047
31 Bend 10 9 11 136.88246 0.00323
32 Torsion 1 2 3 4 26.71674 -0.00227
33 Torsion 1 2 5 6 -171.61453 -0.00016
34 Torsion 1 2 5 11 16.04750 0.00141
35 Torsion 2 5 6 7 -176.14367 0.00035
36 Torsion 2 5 11 9 175.84617 -0.00029
37 Torsion 2 5 11 12 -6.13941 -0.00045
38 Torsion 3 2 1 13 38.57943 -0.00061
39 Torsion 3 2 5 6 4.37546 -0.00076
40 Torsion 3 2 5 11 -167.96251 0.00080
41 Torsion 4 3 2 5 -149.03747 -0.00154
42 Torsion 5 2 1 13 -145.52096 -0.00123
43 Torsion 5 6 7 8 -178.80826 0.00052
44 Torsion 5 6 7 9 1.21492 0.00062
45 Torsion 5 11 9 7 -2.01798 -0.00063
46 Torsion 5 11 9 10 179.73030 0.00003
47 Torsion 6 5 11 9 3.03508 0.00121
48 Torsion 6 5 11 12 -178.95051 0.00105
49 Torsion 6 7 9 10 178.97218 -0.00042
50 Torsion 6 7 9 11 0.43991 0.00006
51 Torsion 7 6 5 11 -2.58998 -0.00101
52 Torsion 7 9 11 12 179.85448 -0.00047
53 Torsion 8 7 9 10 -1.00345 -0.00031
54 Torsion 8 7 9 11 -179.53571 0.00017
55 Torsion 10 9 11 12 1.60276 0.00020
Restricting large step in mode 1 eval= 5.9D-04 step=-4.1D-01 new=-3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 2917.7
Time prior to 1st pass: 2917.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5554114901 -9.91D+02 7.71D-04 1.27D-02 2930.9
d= 0,ls=0.0,diis 2 -522.5572738991 -1.86D-03 1.07D-04 3.42D-04 2944.3
d= 0,ls=0.0,diis 3 -522.5572114515 6.24D-05 7.53D-05 9.28D-04 2957.4
d= 0,ls=0.0,diis 4 -522.5573030505 -9.16D-05 2.49D-05 9.65D-05 2970.7
d= 0,ls=0.0,diis 5 -522.5573125723 -9.52D-06 9.36D-06 2.02D-05 2984.1
d= 0,ls=0.0,diis 6 -522.5573145931 -2.02D-06 2.75D-06 1.20D-06 2997.4
d= 0,ls=0.0,diis 7 -522.5573147096 -1.16D-07 9.33D-07 1.60D-07 3011.3
Total DFT energy = -522.557314709627
One electron energy = -1614.978051765913
Coulomb energy = 688.660736060635
Exchange-Corr. energy = -65.093106383639
Nuclear repulsion energy = 468.853107379290
Numeric. integr. density = 65.999997855650
Total iterative time = 93.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963181D+01
MO Center= -2.7D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469649 1 O s
14 0.029749 1 O s 41 -0.027966 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962506D+01
MO Center= -1.4D+00, -3.8D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469653 3 O s
41 -0.030759 2 N s 68 0.030584 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953626D+01
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469646 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495623D+01
MO Center= -5.1D-01, -8.6D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557511 2 N s 29 0.465565 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487063D+01
MO Center= 9.9D-02, 1.7D+00, -8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557303 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485148D+01
MO Center= -3.9D-01, 1.3D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557314 6 N s 120 0.465687 6 N s
128 -0.031531 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479865D+01
MO Center= 6.4D-01, -4.6D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557360 11 N s 238 0.465526 11 N s
Vector 8 Occ=2.000000D+00 E=-1.074910D+01
MO Center= -4.5D-02, -9.8D-02, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462926 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073212D+01
MO Center= 8.5D-01, 6.5D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636939D+00
MO Center= -5.8D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362047 2 N s 6 0.286224 1 O s
60 0.264430 3 O s 41 0.241008 2 N s
10 0.221483 1 O s 64 0.200970 3 O s
37 0.171241 2 N s 14 -0.153339 1 O s
68 -0.146184 3 O s 29 -0.129674 2 N s
Vector 11 Occ=2.000000D+00 E=-1.562907D+00
MO Center= 2.9D-02, 1.0D+00, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.326429 7 N s 124 0.313791 6 N s
128 0.179786 6 N s 155 0.173935 7 N s
97 0.137347 5 C s 188 0.132967 9 C s
242 0.129032 11 N s 246 0.124693 11 N s
147 -0.118297 7 N s 120 -0.113969 6 N s
Vector 12 Occ=2.000000D+00 E=-1.500635D+00
MO Center= -7.0D-01, -1.1D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.388161 3 O s 6 0.369198 1 O s
64 -0.327449 3 O s 10 0.315594 1 O s
68 0.187414 3 O s 14 -0.169998 1 O s
56 0.133837 3 O s 2 -0.127307 1 O s
43 -0.113570 2 N py 35 -0.110287 2 N py
Vector 13 Occ=2.000000D+00 E=-1.484632D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.462320 10 O s 219 0.317773 10 O s
188 0.266091 9 C s 211 -0.160693 10 O s
124 -0.120832 6 N s 218 0.106578 10 O pz
184 -0.101000 9 C s 210 -0.100544 10 O s
191 -0.093570 9 C pz 187 -0.088840 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.399806D+00
MO Center= 3.0D-01, -4.5D-02, -4.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376369 11 N s 246 0.251722 11 N s
97 0.238329 5 C s 151 -0.198770 7 N s
238 -0.137852 11 N s 6 -0.115626 1 O s
124 -0.112334 6 N s 10 -0.100532 1 O s
215 -0.098334 10 O s 93 -0.088999 5 C s
Vector 15 Occ=2.000000D+00 E=-1.322223D+00
MO Center= -2.0D-01, -4.6D-01, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.257924 2 N s 242 -0.219643 11 N s
37 0.213297 2 N s 97 0.205333 5 C s
60 -0.196067 3 O s 246 -0.181730 11 N s
64 -0.170103 3 O s 6 -0.166880 1 O s
41 -0.141494 2 N s 10 -0.138353 1 O s
Vector 16 Occ=2.000000D+00 E=-1.210556D+00
MO Center= -6.5D-02, 8.3D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.312119 7 N s 155 0.268401 7 N s
124 -0.260733 6 N s 128 -0.252133 6 N s
33 0.186179 2 N s 37 0.138039 2 N s
99 -0.130974 5 C py 196 0.122249 9 C s
41 -0.121068 2 N s 6 -0.117814 1 O s
Vector 17 Occ=2.000000D+00 E=-1.104683D+00
MO Center= 2.1D-01, 3.3D-01, -4.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.354884 7 N s 132 -0.286573 6 N s
188 -0.222999 9 C s 196 -0.198500 9 C s
244 -0.154398 11 N py 105 0.140311 5 C s
154 0.135469 7 N pz 242 0.135157 11 N s
192 -0.129946 9 C s 126 0.122843 6 N py
Vector 18 Occ=2.000000D+00 E=-1.083940D+00
MO Center= -2.1D-01, -1.9D-01, 4.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.240061 5 C s 33 -0.168806 2 N s
63 0.156368 3 O pz 37 -0.137273 2 N s
245 0.137800 11 N pz 60 0.132546 3 O s
155 0.126418 7 N s 36 -0.124249 2 N pz
64 0.124338 3 O s 101 0.119228 5 C s
Vector 19 Occ=2.000000D+00 E=-1.067613D+00
MO Center= -2.9D-01, -1.0D+00, 9.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.240508 1 O py 35 -0.185130 2 N py
4 0.160882 1 O py 12 0.142490 1 O py
63 0.138328 3 O pz 34 0.126371 2 N px
31 -0.120960 2 N py 275 -0.118055 13 H s
153 -0.107202 7 N py 274 -0.105566 13 H s
Vector 20 Occ=2.000000D+00 E=-1.019229D+00
MO Center= -3.9D-02, -3.7D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.201846 11 N pz 100 0.196103 5 C pz
63 0.158113 3 O pz 188 0.155236 9 C s
34 0.151378 2 N px 241 -0.135729 11 N pz
96 0.133143 5 C pz 243 0.122729 11 N px
36 -0.109958 2 N pz 249 -0.108277 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.786309D-01
MO Center= -1.6D-01, 5.4D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.180559 7 N py 36 0.173917 2 N pz
127 0.168038 6 N pz 99 0.163383 5 C py
126 -0.131717 6 N py 174 0.132011 8 H s
149 0.125496 7 N py 128 0.122061 6 N s
154 -0.122423 7 N pz 32 0.117074 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.528425D-01
MO Center= -2.6D-01, -2.0D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.163037 2 N py 98 0.149250 5 C px
36 0.132117 2 N pz 154 0.123195 7 N pz
125 0.122470 6 N px 34 0.120338 2 N px
61 0.119051 3 O px 31 0.106848 2 N py
40 0.102806 2 N pz 126 0.102139 6 N py
Vector 23 Occ=2.000000D+00 E=-9.374751D-01
MO Center= 5.4D-01, 3.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.254856 11 N py 153 0.206782 7 N py
190 -0.186550 9 C py 265 -0.183618 12 H s
240 0.173457 11 N py 159 0.158263 7 N s
149 0.138266 7 N py 264 -0.129294 12 H s
186 -0.127223 9 C py 132 -0.122081 6 N s
Vector 24 Occ=2.000000D+00 E=-9.083574D-01
MO Center= -5.5D-02, 3.2D-01, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.190117 7 N px 125 0.144937 6 N px
156 0.132579 7 N px 148 0.122940 7 N px
61 -0.119765 3 O px 7 -0.116377 1 O px
36 -0.115259 2 N pz 189 0.110715 9 C px
127 0.103453 6 N pz 243 0.098659 11 N px
Vector 25 Occ=2.000000D+00 E=-8.931719D-01
MO Center= -6.5D-01, -1.2D+00, 1.6D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.236274 1 O s 7 0.223600 1 O px
64 0.224643 3 O s 6 0.177717 1 O s
60 0.174596 3 O s 63 -0.171662 3 O pz
11 0.158821 1 O px 62 0.159203 3 O py
3 0.155452 1 O px 37 -0.155640 2 N s
Vector 26 Occ=2.000000D+00 E=-8.518991D-01
MO Center= 1.3D+00, 8.3D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.434395 10 O s 215 0.294714 10 O s
218 -0.295094 10 O pz 188 -0.223463 9 C s
214 -0.213498 10 O pz 192 -0.184560 9 C s
191 0.162886 9 C pz 216 0.155153 10 O px
222 -0.153607 10 O pz 105 0.115999 5 C s
Vector 27 Occ=2.000000D+00 E=-8.174037D-01
MO Center= 6.2D-01, 7.3D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.196499 10 O px 189 0.179593 9 C px
125 -0.169584 6 N px 243 0.161520 11 N px
220 0.148306 10 O px 152 -0.145953 7 N px
212 0.132617 10 O px 247 0.125012 11 N px
129 -0.123454 6 N px 185 0.121536 9 C px
Vector 28 Occ=2.000000D+00 E=-8.075027D-01
MO Center= -5.5D-01, -8.2D-01, 1.2D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.243360 3 O py 7 -0.197152 1 O px
64 0.195820 3 O s 66 0.189416 3 O py
10 -0.177081 1 O s 58 0.167880 3 O py
9 0.165666 1 O pz 132 -0.157058 6 N s
11 -0.148869 1 O px 13 0.141031 1 O pz
Vector 29 Occ=2.000000D+00 E=-7.893492D-01
MO Center= -2.2D-01, 5.5D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.352046 6 N s 124 0.203694 6 N s
126 0.163200 6 N py 61 0.160632 3 O px
127 0.158843 6 N pz 217 0.155880 10 O py
9 -0.149770 1 O pz 101 -0.142045 5 C s
155 -0.134844 7 N s 13 -0.130039 1 O pz
Vector 30 Occ=2.000000D+00 E=-7.784691D-01
MO Center= -4.2D-01, -8.1D-01, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.257765 1 O pz 13 0.227876 1 O pz
61 -0.179339 3 O px 62 -0.179881 3 O py
5 0.176679 1 O pz 7 0.163293 1 O px
66 -0.153817 3 O py 65 -0.147163 3 O px
128 0.147253 6 N s 11 0.131968 1 O px
Vector 31 Occ=2.000000D+00 E=-7.720830D-01
MO Center= 1.2D-01, 2.6D-02, -2.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.184272 3 O py 243 -0.181770 11 N px
98 -0.161392 5 C px 66 0.160200 3 O py
216 0.153594 10 O px 247 -0.146398 11 N px
58 0.126870 3 O py 220 0.118504 10 O px
239 -0.117677 11 N px 152 0.113426 7 N px
Vector 32 Occ=2.000000D+00 E=-7.001023D-01
MO Center= 8.8D-01, 8.9D-01, -1.9D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.353103 10 O py 221 0.284985 10 O py
213 0.242764 10 O py 128 -0.171967 6 N s
159 -0.162799 7 N s 41 0.148247 2 N s
127 -0.118780 6 N pz 154 0.110841 7 N pz
216 -0.105424 10 O px 153 0.096493 7 N py
Vector 33 Occ=2.000000D+00 E=-6.754183D-01
MO Center= 3.0D-02, -4.3D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.201615 11 N px 247 0.176436 11 N px
34 -0.174627 2 N px 38 -0.157591 2 N px
216 -0.158211 10 O px 9 0.143628 1 O pz
13 0.142395 1 O pz 61 0.137346 3 O px
239 0.133530 11 N px 36 -0.126786 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.606353D-01
MO Center= -1.3D-01, 6.4D-01, -1.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.235732 6 N px 156 -0.233798 7 N px
125 0.230382 6 N px 152 -0.222315 7 N px
34 -0.181831 2 N px 38 -0.175712 2 N px
121 0.151877 6 N px 148 -0.145262 7 N px
158 -0.136523 7 N pz 131 0.135239 6 N pz
Vector 35 Occ=0.000000D+00 E=-4.070685D-01
MO Center= -2.0D-02, 2.5D-01, 8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.417639 5 C px 98 0.308264 5 C px
129 -0.278132 6 N px 104 0.258422 5 C pz
125 -0.217098 6 N px 94 0.195349 5 C px
38 -0.186876 2 N px 156 0.182882 7 N px
100 0.172728 5 C pz 131 -0.169963 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.647414D-01
MO Center= 8.2D-01, 4.8D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.485196 9 C px 189 0.322992 9 C px
195 0.295237 9 C pz 41 0.277810 2 N s
247 -0.263958 11 N px 220 -0.250736 10 O px
216 -0.210865 10 O px 102 0.209591 5 C px
185 0.205738 9 C px 191 0.192422 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.529353D-01
MO Center= -6.9D-01, -1.2D+00, 1.6D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.193893 2 N s 37 0.636990 2 N s
68 -0.560750 3 O s 64 -0.447727 3 O s
10 -0.391080 1 O s 132 -0.388778 6 N s
14 -0.384656 1 O s 84 0.307617 4 H s
33 0.268188 2 N s 276 0.243267 13 H s
Vector 38 Occ=0.000000D+00 E=-3.450451D-01
MO Center= -4.4D-01, -9.0D-01, 9.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.631691 6 N s 14 0.597549 1 O s
68 -0.551051 3 O s 276 -0.491386 13 H s
10 0.432092 1 O s 128 -0.337980 6 N s
43 0.322987 2 N py 159 0.319119 7 N s
64 -0.316327 3 O s 246 0.315200 11 N s
Vector 39 Occ=0.000000D+00 E=-3.246579D-01
MO Center= 2.8D-01, 1.4D-01, -5.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.773868 2 N s 132 0.718659 6 N s
196 -0.679158 9 C s 37 0.587761 2 N s
155 0.563777 7 N s 246 0.525348 11 N s
192 -0.511265 9 C s 266 -0.410298 12 H s
162 -0.386272 7 N pz 105 -0.351888 5 C s
Vector 40 Occ=0.000000D+00 E=-3.183293D-01
MO Center= -6.8D-01, -1.1D+00, 1.7D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.252476 2 N s 37 0.840790 2 N s
159 -0.783151 7 N s 84 -0.559916 4 H s
105 -0.539469 5 C s 276 -0.428774 13 H s
44 -0.393310 2 N pz 134 0.375825 6 N py
175 0.346478 8 H s 250 -0.325511 11 N s
Vector 41 Occ=0.000000D+00 E=-2.910117D-01
MO Center= -3.8D-02, 1.1D+00, -4.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.962453 5 C s 175 -0.692244 8 H s
192 -0.470512 9 C s 159 0.464263 7 N s
155 0.424003 7 N s 132 -0.357846 6 N s
84 -0.329953 4 H s 41 0.305111 2 N s
176 -0.298482 8 H s 223 -0.287913 10 O s
Vector 42 Occ=0.000000D+00 E=-2.831144D-01
MO Center= 2.2D-01, 1.6D-01, -2.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.665717 9 C s 266 -0.615376 12 H s
105 0.558702 5 C s 159 -0.513220 7 N s
132 0.475312 6 N s 108 0.423196 5 C pz
276 -0.416560 13 H s 192 -0.395386 9 C s
101 -0.339387 5 C s 135 -0.331495 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.568081D-01
MO Center= -1.4D-01, -1.2D+00, 3.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.605815 6 N s 159 -1.074982 7 N s
196 -0.909664 9 C s 84 0.796375 4 H s
276 -0.694748 13 H s 14 0.632554 1 O s
68 -0.585172 3 O s 162 -0.578951 7 N pz
266 0.547401 12 H s 250 -0.497052 11 N s
Vector 44 Occ=0.000000D+00 E=-2.446126D-01
MO Center= 8.0D-02, 1.5D-01, -5.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.729456 9 C s 105 -1.082260 5 C s
192 0.832298 9 C s 108 0.767936 5 C pz
250 0.545097 11 N s 253 0.509422 11 N pz
199 0.402261 9 C pz 41 -0.330772 2 N s
162 0.321642 7 N pz 267 -0.320108 12 H s
Vector 45 Occ=0.000000D+00 E=-2.379461D-01
MO Center= 1.7D-01, 5.1D-01, 4.9D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.957542 9 C s 68 -0.819235 3 O s
105 -0.735080 5 C s 108 -0.715701 5 C pz
14 0.688144 1 O s 192 0.691242 9 C s
84 0.672832 4 H s 276 -0.570593 13 H s
107 -0.417252 5 C py 132 0.398000 6 N s
Vector 46 Occ=0.000000D+00 E=-2.295904D-01
MO Center= 5.1D-01, 1.2D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.562624 5 C pz 41 1.447700 2 N s
159 1.415775 7 N s 106 1.057510 5 C px
276 0.906306 13 H s 196 -0.845476 9 C s
107 0.797038 5 C py 14 -0.756656 1 O s
199 -0.660696 9 C pz 135 0.569949 6 N pz
Vector 47 Occ=0.000000D+00 E=-2.125167D-01
MO Center= -2.8D-02, -6.9D-02, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.102771 2 N s 132 -2.098803 6 N s
107 1.852112 5 C py 159 1.292774 7 N s
14 -1.106004 1 O s 101 0.952155 5 C s
196 -0.895113 9 C s 108 -0.709524 5 C pz
42 0.453954 2 N px 134 0.414841 6 N py
Vector 48 Occ=0.000000D+00 E=-1.899388D-01
MO Center= -1.1D-01, 1.6D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.277107 6 N s 159 -2.236674 7 N s
135 -0.855443 6 N pz 197 -0.713998 9 C px
106 0.696319 5 C px 162 -0.694136 7 N pz
84 0.641022 4 H s 107 -0.524326 5 C py
71 -0.515096 3 O pz 196 0.484695 9 C s
Vector 49 Occ=0.000000D+00 E=-1.878051D-01
MO Center= -1.9D-01, 2.8D-01, -7.6D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.100278 6 N s 159 -7.982533 7 N s
162 -2.464621 7 N pz 135 -2.371634 6 N pz
107 -1.522168 5 C py 105 1.356642 5 C s
161 1.341084 7 N py 133 1.312236 6 N px
160 1.275890 7 N px 253 -1.177625 11 N pz
Vector 50 Occ=0.000000D+00 E=-1.807279D-01
MO Center= 1.0D-01, -3.8D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.067895 9 C s 105 -1.675569 5 C s
132 -1.453051 6 N s 276 -1.063921 13 H s
14 1.030012 1 O s 41 -0.958648 2 N s
159 0.937542 7 N s 42 0.907932 2 N px
162 0.900184 7 N pz 251 -0.893996 11 N px
Vector 51 Occ=0.000000D+00 E=-1.747023D-01
MO Center= 9.3D-02, 5.9D-01, -1.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.833157 5 C pz 41 -1.999091 2 N s
68 1.982226 3 O s 250 1.730946 11 N s
105 -1.302082 5 C s 84 -1.233495 4 H s
196 1.116582 9 C s 106 -0.943604 5 C px
44 -0.849998 2 N pz 134 0.698702 6 N py
Vector 52 Occ=0.000000D+00 E=-1.604414D-01
MO Center= 8.3D-02, -9.0D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.295016 9 C s 14 -1.489689 1 O s
276 1.311826 13 H s 101 -1.177869 5 C s
198 -1.149600 9 C py 277 -0.918453 13 H s
134 -0.878277 6 N py 43 -0.825403 2 N py
108 0.825079 5 C pz 161 0.818560 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568235D-01
MO Center= 6.6D-01, -7.8D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.052425 2 N s 159 3.142977 7 N s
196 -2.729988 9 C s 108 -2.477219 5 C pz
106 1.746128 5 C px 252 -1.649112 11 N py
68 -1.459863 3 O s 14 -1.290298 1 O s
267 -1.132850 12 H s 134 -1.108218 6 N py
Vector 54 Occ=0.000000D+00 E=-1.529474D-01
MO Center= -3.9D-02, 7.8D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.824102 7 N s 41 2.798388 2 N s
132 -2.790820 6 N s 108 -2.582480 5 C pz
196 -2.306914 9 C s 106 1.853197 5 C px
135 1.673744 6 N pz 198 -1.627936 9 C py
68 -1.428483 3 O s 162 1.209505 7 N pz
Vector 55 Occ=0.000000D+00 E=-1.499021D-01
MO Center= -6.5D-01, -3.0D-01, 1.7D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.826758 2 N pz 41 1.788461 2 N s
68 -1.756283 3 O s 159 1.473847 7 N s
85 -1.459511 4 H s 106 -1.252335 5 C px
43 -1.219424 2 N py 132 -1.207921 6 N s
84 1.073999 4 H s 250 0.994216 11 N s
Vector 56 Occ=0.000000D+00 E=-1.244945D-01
MO Center= -4.9D-01, 4.2D-02, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.272879 6 N s 107 2.620007 5 C py
159 -2.389244 7 N s 161 2.134931 7 N py
176 -1.548422 8 H s 277 1.456068 13 H s
134 -1.386566 6 N py 68 -1.358970 3 O s
41 1.248461 2 N s 135 -1.175462 6 N pz
Vector 57 Occ=0.000000D+00 E=-1.215106D-01
MO Center= -1.6D-01, -3.1D-01, 3.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.978385 5 C s 159 3.781271 7 N s
132 -3.178224 6 N s 250 -2.137653 11 N s
108 -1.799273 5 C pz 162 1.805727 7 N pz
267 -1.652511 12 H s 199 -1.610868 9 C pz
41 -1.426926 2 N s 106 1.423260 5 C px
Vector 58 Occ=0.000000D+00 E=-1.179850D-01
MO Center= 6.7D-01, -1.1D+00, -6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.111222 9 C s 132 3.109679 6 N s
159 -3.048181 7 N s 267 -2.994316 12 H s
105 -2.060189 5 C s 41 -1.952475 2 N s
199 1.940762 9 C pz 252 -1.791306 11 N py
42 1.753785 2 N px 68 1.729767 3 O s
Vector 59 Occ=0.000000D+00 E=-1.147445D-01
MO Center= -7.4D-01, 5.0D-01, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.172489 7 N s 250 -2.851187 11 N s
132 -2.582050 6 N s 160 -1.961742 7 N px
107 -1.215086 5 C py 176 1.216461 8 H s
43 1.181842 2 N py 162 1.001822 7 N pz
14 0.990780 1 O s 267 -0.990128 12 H s
Vector 60 Occ=0.000000D+00 E=-1.076227D-01
MO Center= 4.0D-01, 5.4D-01, -8.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.096137 9 C s 105 -7.185640 5 C s
108 6.709391 5 C pz 199 4.574101 9 C pz
41 -4.194095 2 N s 132 3.999057 6 N s
159 -3.505980 7 N s 106 -3.189615 5 C px
107 -2.087533 5 C py 197 -2.095038 9 C px
Vector 61 Occ=0.000000D+00 E=-1.024956D-01
MO Center= 1.0D-01, 9.7D-01, -7.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.068050 5 C s 132 -5.877559 6 N s
159 5.300435 7 N s 108 -2.484174 5 C pz
199 -2.382358 9 C pz 196 -2.260082 9 C s
106 1.899332 5 C px 176 -1.795054 8 H s
14 1.710601 1 O s 135 1.667659 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.839411D-02
MO Center= 1.1D-01, -1.4D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.244999 9 C s 105 -4.432285 5 C s
107 -4.018063 5 C py 43 3.982913 2 N py
14 3.045241 1 O s 108 2.457381 5 C pz
42 -2.416172 2 N px 199 2.414951 9 C pz
41 -2.270701 2 N s 267 -2.122108 12 H s
Vector 63 Occ=0.000000D+00 E=-9.304292D-02
MO Center= -1.6D-01, 4.4D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.669167 5 C s 196 -6.990560 9 C s
159 -6.770322 7 N s 132 4.828744 6 N s
135 -3.706259 6 N pz 162 -2.775674 7 N pz
176 2.587910 8 H s 43 2.549433 2 N py
250 -2.528356 11 N s 134 2.368646 6 N py
Vector 64 Occ=0.000000D+00 E=-8.125325D-02
MO Center= -3.5D-01, -2.0D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.411842 9 C s 108 5.821526 5 C pz
107 -5.574432 5 C py 41 -4.210975 2 N s
159 -3.972587 7 N s 105 -3.636363 5 C s
250 -2.876772 11 N s 252 2.825413 11 N py
106 -2.758798 5 C px 135 -2.528054 6 N pz
Vector 65 Occ=0.000000D+00 E=-7.157961D-02
MO Center= 5.6D-01, 6.4D-02, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.447322 5 C px 14 2.100579 1 O s
108 1.987388 5 C pz 133 -1.859950 6 N px
253 -1.799211 11 N pz 251 -1.703441 11 N px
43 1.656722 2 N py 68 -1.611795 3 O s
132 -1.584384 6 N s 196 1.562786 9 C s
Vector 66 Occ=0.000000D+00 E=-6.396854D-02
MO Center= -1.3D-01, -1.1D+00, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.761581 7 N s 105 -6.277998 5 C s
41 6.153798 2 N s 43 -2.437679 2 N py
16 -2.031239 1 O py 44 -1.995458 2 N pz
198 -1.939480 9 C py 276 -1.932482 13 H s
108 1.909586 5 C pz 14 -1.675702 1 O s
Vector 67 Occ=0.000000D+00 E=-5.699831D-02
MO Center= -1.2D-01, -7.4D-03, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.867796 7 N s 132 -9.285809 6 N s
41 3.676722 2 N s 105 -3.472204 5 C s
43 3.355817 2 N py 135 3.367525 6 N pz
162 3.218342 7 N pz 71 2.506428 3 O pz
84 -2.464940 4 H s 107 -2.450751 5 C py
Vector 68 Occ=0.000000D+00 E=-5.323034D-02
MO Center= 1.1D-01, -5.7D-01, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.514298 2 N s 105 -6.227491 5 C s
196 -5.998508 9 C s 250 5.375757 11 N s
101 -2.619198 5 C s 159 2.479114 7 N s
68 -2.307086 3 O s 108 -1.827153 5 C pz
133 -1.617162 6 N px 267 1.581521 12 H s
Vector 69 Occ=0.000000D+00 E=-4.942743D-02
MO Center= 4.8D-02, -2.9D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.539536 9 C s 132 -4.852904 6 N s
250 -4.428863 11 N s 159 4.258192 7 N s
253 2.846961 11 N pz 198 -2.270286 9 C py
252 -2.164797 11 N py 44 2.081381 2 N pz
134 -2.009533 6 N py 107 1.974492 5 C py
Vector 70 Occ=0.000000D+00 E=-4.036012D-02
MO Center= 1.3D-01, -3.4D-01, 6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.841963 5 C s 41 -7.052069 2 N s
196 -5.905174 9 C s 159 4.408785 7 N s
161 3.188979 7 N py 68 3.133962 3 O s
267 -2.649610 12 H s 253 -2.612364 11 N pz
276 2.444279 13 H s 175 -2.375621 8 H s
Vector 71 Occ=0.000000D+00 E=-3.680234D-02
MO Center= -1.4D-01, -3.6D-01, -8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.421240 5 C s 196 -11.015641 9 C s
159 9.846506 7 N s 253 -5.018827 11 N pz
132 -4.817675 6 N s 42 4.377025 2 N px
108 -4.333611 5 C pz 41 -4.257800 2 N s
43 -4.046615 2 N py 135 3.890259 6 N pz
Vector 72 Occ=0.000000D+00 E=-2.752613D-02
MO Center= -3.7D-01, -8.2D-01, 9.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.690518 7 N s 132 -6.914279 6 N s
44 -3.819154 2 N pz 105 -3.621566 5 C s
250 -3.203415 11 N s 196 3.057947 9 C s
135 2.737201 6 N pz 43 -2.203843 2 N py
108 2.110942 5 C pz 134 -1.913713 6 N py
Vector 73 Occ=0.000000D+00 E=-2.159855D-02
MO Center= 2.6D-02, 1.3D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.044281 2 N s 250 -6.663153 11 N s
108 -6.361344 5 C pz 132 -6.093478 6 N s
107 4.697458 5 C py 105 -4.632071 5 C s
44 -4.500540 2 N pz 252 -3.233546 11 N py
14 -3.039451 1 O s 198 2.800912 9 C py
Vector 74 Occ=0.000000D+00 E=-1.220259D-02
MO Center= -4.9D-01, 1.6D-01, 5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.873781 11 N s 108 7.665513 5 C pz
196 6.746627 9 C s 159 -6.685159 7 N s
105 -5.880840 5 C s 135 -5.610094 6 N pz
14 4.582596 1 O s 252 -4.488145 11 N py
43 4.447582 2 N py 41 -3.993355 2 N s
Vector 75 Occ=0.000000D+00 E=-8.046600D-03
MO Center= 3.7D-01, 3.3D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.048578 6 N s 41 -7.397408 2 N s
159 -6.705824 7 N s 162 -6.341489 7 N pz
198 -5.419923 9 C py 196 4.905609 9 C s
250 -4.350874 11 N s 107 -4.037726 5 C py
108 3.780715 5 C pz 161 3.527800 7 N py
Vector 76 Occ=0.000000D+00 E= 9.474839D-03
MO Center= 3.2D-01, 3.4D-01, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.424481 5 C s 108 -11.085329 5 C pz
250 -10.390442 11 N s 196 -8.834759 9 C s
159 8.261151 7 N s 106 7.466678 5 C px
43 6.351832 2 N py 68 -6.156364 3 O s
42 -5.760959 2 N px 41 5.608673 2 N s
Vector 77 Occ=0.000000D+00 E= 1.406562D-02
MO Center= -3.7D-01, 3.0D-01, 4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.463584 2 N s 132 -9.416791 6 N s
107 8.854976 5 C py 196 -8.740397 9 C s
105 6.559676 5 C s 14 -5.105109 1 O s
43 -4.653507 2 N py 68 4.547813 3 O s
159 4.461843 7 N s 108 -3.517255 5 C pz
Vector 78 Occ=0.000000D+00 E= 3.028244D-02
MO Center= 4.9D-02, 5.5D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 21.033222 9 C s 132 20.169801 6 N s
41 -15.795170 2 N s 105 -15.586695 5 C s
108 13.773217 5 C pz 159 -12.039000 7 N s
107 -7.935080 5 C py 68 4.052330 3 O s
135 -3.949712 6 N pz 197 -3.819312 9 C px
Vector 79 Occ=0.000000D+00 E= 4.032857D-02
MO Center= 8.6D-01, 7.2D-01, -1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.490128 6 N s 159 -15.328288 7 N s
106 -3.593992 5 C px 162 -3.306092 7 N pz
43 -3.277346 2 N py 135 -3.199288 6 N pz
196 3.028227 9 C s 14 -2.729722 1 O s
68 2.568359 3 O s 133 2.519064 6 N px
Vector 80 Occ=0.000000D+00 E= 4.404182D-02
MO Center= -2.0D-02, 4.7D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.968267 7 N s 132 -6.064375 6 N s
134 -5.119636 6 N py 266 -4.357090 12 H s
252 -4.291128 11 N py 250 4.056754 11 N s
43 -3.468093 2 N py 135 3.160316 6 N pz
107 2.905409 5 C py 162 2.895093 7 N pz
Vector 81 Occ=0.000000D+00 E= 5.186015D-02
MO Center= -1.6D-01, -2.9D-02, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -37.192798 7 N s 132 34.948386 6 N s
41 22.626107 2 N s 135 -10.543654 6 N pz
196 -10.532498 9 C s 162 -10.302058 7 N pz
108 -10.230294 5 C pz 68 -7.759439 3 O s
14 -7.304850 1 O s 44 6.893880 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.526060D-02
MO Center= 3.9D-01, 9.8D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.671849 6 N s 159 -8.272084 7 N s
41 7.723772 2 N s 162 -7.346891 7 N pz
223 -6.214367 10 O s 134 5.345749 6 N py
196 -5.009919 9 C s 105 4.973529 5 C s
160 4.046114 7 N px 135 -3.687734 6 N pz
Vector 83 Occ=0.000000D+00 E= 8.242837D-02
MO Center= 6.2D-01, 3.8D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 37.898009 7 N s 132 -30.831983 6 N s
135 9.380960 6 N pz 161 -9.245859 7 N py
162 8.918951 7 N pz 14 -6.211428 1 O s
223 -5.321253 10 O s 44 -4.914017 2 N pz
196 4.934975 9 C s 42 4.835927 2 N px
Vector 84 Occ=0.000000D+00 E= 8.523163D-02
MO Center= 4.5D-01, 7.3D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.995931 2 N py 105 10.625861 5 C s
159 -10.313733 7 N s 196 -10.316823 9 C s
161 -9.934291 7 N py 250 -9.517725 11 N s
14 9.325741 1 O s 134 9.338460 6 N py
132 8.229588 6 N s 252 -6.410908 11 N py
Vector 85 Occ=0.000000D+00 E= 8.888063D-02
MO Center= 1.4D+00, 9.0D-01, -2.7D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 29.888017 5 C s 196 -28.630263 9 C s
132 -26.868733 6 N s 159 24.306246 7 N s
199 -12.640844 9 C pz 108 -12.500259 5 C pz
135 6.230887 6 N pz 162 6.261383 7 N pz
197 6.032766 9 C px 106 5.848284 5 C px
Vector 86 Occ=0.000000D+00 E= 9.270978D-02
MO Center= 6.2D-01, 3.4D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.521025 7 N s 132 -10.554504 6 N s
252 -7.450952 11 N py 105 5.963321 5 C s
250 -5.477407 11 N s 266 -5.083811 12 H s
41 -4.787487 2 N s 161 -4.353114 7 N py
198 -4.220913 9 C py 196 -3.791251 9 C s
Vector 87 Occ=0.000000D+00 E= 1.107078D-01
MO Center= -3.4D-01, -9.9D-01, 9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.451197 2 N s 159 19.286788 7 N s
132 -18.930784 6 N s 14 -14.485789 1 O s
68 -11.822880 3 O s 196 -9.020959 9 C s
108 -6.796101 5 C pz 135 6.372425 6 N pz
43 -6.271831 2 N py 44 5.948341 2 N pz
Vector 88 Occ=0.000000D+00 E= 1.172274D-01
MO Center= 2.6D-01, 1.8D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.203037 9 C s 68 9.679585 3 O s
159 -8.636529 7 N s 105 -8.539087 5 C s
132 8.429792 6 N s 41 -8.204844 2 N s
108 6.207668 5 C pz 44 -5.926198 2 N pz
106 -3.941741 5 C px 42 3.831825 2 N px
Vector 89 Occ=0.000000D+00 E= 1.574894D-01
MO Center= 1.4D-01, 1.0D-01, -5.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.481929 7 N s 132 -9.712000 6 N s
14 -8.484922 1 O s 196 -8.015154 9 C s
68 7.825605 3 O s 105 6.017273 5 C s
223 5.727260 10 O s 43 -4.942282 2 N py
175 -4.641030 8 H s 42 4.478676 2 N px
Vector 90 Occ=0.000000D+00 E= 1.740955D-01
MO Center= -5.3D-01, -4.1D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.337915 7 N s 132 -35.747727 6 N s
68 -14.678684 3 O s 135 11.946418 6 N pz
14 10.838800 1 O s 162 8.585655 7 N pz
43 8.426707 2 N py 196 -6.371942 9 C s
133 -5.626532 6 N px 134 -5.549588 6 N py
Vector 91 Occ=0.000000D+00 E= 2.019928D-01
MO Center= -4.6D-01, -1.5D+00, 1.6D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.851917 6 N s 43 10.681653 2 N py
14 9.902864 1 O s 68 -9.890452 3 O s
159 9.615162 7 N s 42 -6.105959 2 N px
276 4.658334 13 H s 16 3.678560 1 O py
135 3.014053 6 N pz 107 -2.900483 5 C py
Vector 92 Occ=0.000000D+00 E= 2.245445D-01
MO Center= -7.4D-01, -9.7D-01, 1.4D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.016955 7 N s 41 13.361396 2 N s
132 -12.805105 6 N s 196 -12.557966 9 C s
108 -9.488873 5 C pz 105 8.383228 5 C s
44 7.871153 2 N pz 68 -6.914725 3 O s
135 5.699775 6 N pz 84 -4.938375 4 H s
Vector 93 Occ=0.000000D+00 E= 2.413989D-01
MO Center= 1.2D-01, -2.0D-01, 2.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.951333 6 N s 159 -11.860899 7 N s
68 10.124117 3 O s 14 -7.155153 1 O s
42 6.678885 2 N px 196 6.421195 9 C s
41 -6.282448 2 N s 105 -5.429597 5 C s
43 -5.177010 2 N py 108 5.080903 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.535536D-01
MO Center= 6.6D-02, -7.8D-01, 1.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.620529 11 N s 14 7.934491 1 O s
105 -7.742257 5 C s 68 -7.065090 3 O s
252 -6.159000 11 N py 43 6.061602 2 N py
266 -5.746531 12 H s 196 5.635776 9 C s
253 4.980421 11 N pz 103 4.595229 5 C py
Vector 95 Occ=0.000000D+00 E= 2.681285D-01
MO Center= 6.4D-03, 5.5D-01, -2.6D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.947490 6 N s 250 8.522299 11 N s
159 -8.090949 7 N s 41 -7.174675 2 N s
14 6.339498 1 O s 135 -4.670271 6 N pz
175 -4.403093 8 H s 42 -3.513436 2 N px
161 3.330893 7 N py 108 2.868722 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.750259D-01
MO Center= 5.4D-01, 2.6D-01, -9.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.965539 7 N s 132 -5.635432 6 N s
250 -5.081593 11 N s 196 3.149236 9 C s
175 -2.993906 8 H s 266 2.988895 12 H s
161 2.948138 7 N py 135 2.701728 6 N pz
134 -2.559267 6 N py 276 -2.065840 13 H s
Vector 97 Occ=0.000000D+00 E= 2.783816D-01
MO Center= -7.2D-02, 8.5D-02, -1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.913327 6 N s 159 -5.656869 7 N s
250 4.759739 11 N s 68 -4.607558 3 O s
42 -3.868965 2 N px 14 3.269964 1 O s
135 -3.247643 6 N pz 43 2.764331 2 N py
104 2.606180 5 C pz 134 2.361718 6 N py
Vector 98 Occ=0.000000D+00 E= 2.876871D-01
MO Center= 3.9D-01, 6.5D-01, -7.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -7.694702 11 N s 175 -7.584113 8 H s
161 7.527679 7 N py 266 6.275436 12 H s
132 4.409120 6 N s 105 4.264024 5 C s
252 3.981208 11 N py 162 -3.673188 7 N pz
68 -3.168459 3 O s 198 -3.042784 9 C py
Vector 99 Occ=0.000000D+00 E= 3.024582D-01
MO Center= 4.3D-01, -8.0D-02, -5.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.783289 1 O s 43 5.423490 2 N py
68 -4.095915 3 O s 42 -3.983860 2 N px
105 3.451142 5 C s 196 -3.165089 9 C s
106 2.356788 5 C px 101 -2.080398 5 C s
108 -2.055398 5 C pz 175 -1.993643 8 H s
Vector 100 Occ=0.000000D+00 E= 3.129470D-01
MO Center= -1.5D-01, -1.9D-01, 3.3D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.321246 5 C s 68 -5.698205 3 O s
104 5.481373 5 C pz 250 4.842955 11 N s
108 4.652017 5 C pz 37 -4.567482 2 N s
44 3.849175 2 N pz 105 -3.587258 5 C s
134 3.439662 6 N py 196 3.374946 9 C s
Vector 101 Occ=0.000000D+00 E= 3.279511D-01
MO Center= 7.5D-03, 1.0D-01, 8.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.902254 7 N s 105 8.317798 5 C s
41 -7.109838 2 N s 196 -4.657425 9 C s
14 4.054958 1 O s 134 4.044773 6 N py
135 -3.404907 6 N pz 104 3.113009 5 C pz
250 2.960486 11 N s 103 2.929845 5 C py
Vector 102 Occ=0.000000D+00 E= 3.424195D-01
MO Center= 2.0D-01, 1.2D+00, -9.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.649618 2 N s 101 2.350337 5 C s
68 -1.690463 3 O s 253 -1.650626 11 N pz
14 -1.577901 1 O s 162 1.553704 7 N pz
194 1.506985 9 C py 103 -1.356570 5 C py
266 -1.347441 12 H s 159 -1.075780 7 N s
Vector 103 Occ=0.000000D+00 E= 3.468166D-01
MO Center= 2.5D-01, -8.9D-03, -3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.196177 7 N s 132 -10.398797 6 N s
41 -7.525796 2 N s 250 -6.208207 11 N s
101 -5.388035 5 C s 68 4.974506 3 O s
135 4.484356 6 N pz 194 -4.390077 9 C py
14 3.698591 1 O s 196 3.458655 9 C s
Vector 104 Occ=0.000000D+00 E= 3.696307D-01
MO Center= -4.2D-02, -2.9D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -9.454991 2 N s 14 8.602317 1 O s
43 5.981495 2 N py 250 5.135779 11 N s
132 -5.070834 6 N s 195 -4.045460 9 C pz
159 3.966630 7 N s 105 -3.659664 5 C s
252 3.359614 11 N py 104 -3.006333 5 C pz
Vector 105 Occ=0.000000D+00 E= 3.780146D-01
MO Center= 2.4D-01, 5.0D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.079783 2 N s 196 -7.069091 9 C s
108 -5.534077 5 C pz 192 4.955735 9 C s
14 -4.533294 1 O s 68 -4.498537 3 O s
107 3.770262 5 C py 194 -3.315610 9 C py
162 -3.218480 7 N pz 101 -3.018434 5 C s
Vector 106 Occ=0.000000D+00 E= 3.881342D-01
MO Center= -2.0D-01, 6.5D-01, 7.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.735757 11 N s 41 -4.039283 2 N s
68 3.930595 3 O s 43 -3.719667 2 N py
159 -3.135180 7 N s 107 3.041038 5 C py
132 2.817691 6 N s 108 2.749750 5 C pz
44 -2.724952 2 N pz 162 -2.642620 7 N pz
Vector 107 Occ=0.000000D+00 E= 4.147608D-01
MO Center= 1.4D-02, 7.0D-02, -3.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.924212 5 C s 196 -10.026625 9 C s
101 8.696146 5 C s 41 -7.943674 2 N s
108 -6.411065 5 C pz 159 5.315724 7 N s
223 5.296989 10 O s 132 -4.984395 6 N s
250 -4.678677 11 N s 14 4.477577 1 O s
Vector 108 Occ=0.000000D+00 E= 4.257676D-01
MO Center= 5.1D-01, 6.0D-02, -1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.082506 2 N s 105 11.017385 5 C s
101 9.197611 5 C s 196 -9.231638 9 C s
108 -8.522744 5 C pz 250 -7.151410 11 N s
132 -6.510482 6 N s 68 -6.127992 3 O s
252 -5.754781 11 N py 246 -4.683156 11 N s
Vector 109 Occ=0.000000D+00 E= 4.376199D-01
MO Center= -2.0D-01, 2.5D-01, -7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 16.405241 2 N s 159 -9.151505 7 N s
105 -6.102608 5 C s 161 -5.690737 7 N py
252 -5.565239 11 N py 104 -5.242893 5 C pz
175 5.132876 8 H s 134 5.078136 6 N py
135 -4.540732 6 N pz 250 -4.242453 11 N s
Vector 110 Occ=0.000000D+00 E= 4.569897D-01
MO Center= -2.8D-01, 1.1D+00, 6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.756031 5 C s 108 -3.207004 5 C pz
196 -3.011776 9 C s 44 1.857166 2 N pz
133 1.805889 6 N px 131 -1.668374 6 N pz
135 1.622450 6 N pz 161 1.515583 7 N py
252 1.520718 11 N py 175 -1.379956 8 H s
Vector 111 Occ=0.000000D+00 E= 4.593607D-01
MO Center= 4.0D-02, 6.8D-02, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.202729 9 C s 223 -7.989465 10 O s
101 7.322201 5 C s 132 -6.954277 6 N s
159 5.829581 7 N s 196 5.822683 9 C s
68 4.898781 3 O s 41 -4.684527 2 N s
195 -4.551058 9 C pz 43 -4.521820 2 N py
Vector 112 Occ=0.000000D+00 E= 4.814623D-01
MO Center= 5.9D-02, -6.6D-01, 6.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.435326 5 C s 192 6.402353 9 C s
250 -5.444930 11 N s 196 4.745498 9 C s
252 -4.711130 11 N py 223 -3.550067 10 O s
161 -3.269831 7 N py 134 2.932406 6 N py
195 -2.477750 9 C pz 128 -2.446682 6 N s
Vector 113 Occ=0.000000D+00 E= 4.914260D-01
MO Center= 1.8D-01, -7.9D-02, 9.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.832426 6 N s 159 -11.598394 7 N s
41 -6.893052 2 N s 105 -4.251975 5 C s
250 4.247987 11 N s 103 -4.034893 5 C py
192 -4.004284 9 C s 135 -3.404300 6 N pz
101 -3.359086 5 C s 196 3.281873 9 C s
Vector 114 Occ=0.000000D+00 E= 4.927675D-01
MO Center= -2.9D-01, -8.5D-02, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.761860 2 N s 132 -7.563960 6 N s
103 4.762551 5 C py 105 -3.438629 5 C s
159 3.399343 7 N s 101 -3.189104 5 C s
252 3.185589 11 N py 135 3.159527 6 N pz
161 2.953572 7 N py 108 -2.696771 5 C pz
Vector 115 Occ=0.000000D+00 E= 5.013747D-01
MO Center= -5.9D-01, -2.2D-01, 1.2D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.257245 7 N s 132 23.088937 6 N s
135 -7.482747 6 N pz 196 6.929452 9 C s
105 -6.641184 5 C s 192 6.279255 9 C s
162 -5.759176 7 N pz 223 -5.236383 10 O s
41 4.205269 2 N s 134 3.605150 6 N py
Vector 116 Occ=0.000000D+00 E= 5.221493D-01
MO Center= 1.6D-01, 1.1D+00, -6.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.522358 6 N s 223 -6.302374 10 O s
159 -5.899177 7 N s 250 5.044884 11 N s
195 -4.664488 9 C pz 162 -3.952261 7 N pz
134 3.279165 6 N py 158 3.151898 7 N pz
157 -3.121114 7 N py 194 2.843918 9 C py
Vector 117 Occ=0.000000D+00 E= 5.377502D-01
MO Center= 2.5D-01, 4.5D-03, -6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.808754 7 N s 132 -10.968110 6 N s
192 -8.913378 9 C s 250 7.408089 11 N s
196 -7.287032 9 C s 41 -6.904850 2 N s
248 3.826132 11 N py 161 -3.650954 7 N py
105 3.586578 5 C s 157 -3.300261 7 N py
Vector 118 Occ=0.000000D+00 E= 5.486963D-01
MO Center= 1.0D-01, 4.1D-03, -2.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.366749 2 N s 247 1.724279 11 N px
68 -1.670528 3 O s 101 1.470908 5 C s
192 1.404284 9 C s 105 -1.182170 5 C s
64 1.121764 3 O s 252 -1.022041 11 N py
67 0.990714 3 O pz 83 -0.983967 4 H s
Vector 119 Occ=0.000000D+00 E= 5.599062D-01
MO Center= -6.5D-02, -1.8D-01, 3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.997580 7 N s 132 -5.180923 6 N s
196 -2.015419 9 C s 194 -1.824524 9 C py
161 -1.707317 7 N py 10 1.594640 1 O s
135 1.497437 6 N pz 192 -1.405259 9 C s
68 -1.354616 3 O s 275 -1.353712 13 H s
Vector 120 Occ=0.000000D+00 E= 5.916295D-01
MO Center= 9.2D-02, -1.2D-01, 3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.410642 7 N s 132 -13.462602 6 N s
41 -7.460471 2 N s 155 -5.532616 7 N s
250 4.525871 11 N s 162 4.380715 7 N pz
135 3.574130 6 N pz 101 3.549163 5 C s
246 -3.317383 11 N s 130 3.143376 6 N py
Vector 121 Occ=0.000000D+00 E= 6.014381D-01
MO Center= -5.3D-01, -6.5D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.404063 6 N s 43 3.686535 2 N py
14 3.410829 1 O s 68 -2.995141 3 O s
134 2.696075 6 N py 161 -2.631085 7 N py
135 -2.406180 6 N pz 42 -2.186029 2 N px
103 -2.157734 5 C py 159 -2.122975 7 N s
Vector 122 Occ=0.000000D+00 E= 6.299564D-01
MO Center= 6.2D-02, -3.4D-01, -9.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.516589 6 N s 196 7.460755 9 C s
159 -7.204771 7 N s 105 -7.095247 5 C s
104 -4.759646 5 C pz 101 -4.684078 5 C s
246 -4.429244 11 N s 250 -4.444721 11 N s
43 3.731350 2 N py 192 3.331410 9 C s
Vector 123 Occ=0.000000D+00 E= 6.491796D-01
MO Center= 3.9D-02, -1.7D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.097287 6 N s 159 -10.028921 7 N s
103 -4.881676 5 C py 192 4.595118 9 C s
196 4.263031 9 C s 105 -3.563696 5 C s
128 3.360453 6 N s 155 -3.067140 7 N s
10 2.572719 1 O s 37 -2.545808 2 N s
Vector 124 Occ=0.000000D+00 E= 6.555396D-01
MO Center= 5.3D-02, 4.0D-01, -2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.387489 7 N s 132 -8.977835 6 N s
41 5.578869 2 N s 196 -5.338595 9 C s
105 4.661040 5 C s 252 -4.665468 11 N py
250 -4.571775 11 N s 68 -4.392613 3 O s
161 -4.202123 7 N py 266 -4.044374 12 H s
Vector 125 Occ=0.000000D+00 E= 6.734794D-01
MO Center= -3.5D-01, -1.2D-01, 4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.906236 6 N s 159 -7.731302 7 N s
196 5.730098 9 C s 250 -5.504238 11 N s
105 -4.759838 5 C s 68 -4.625602 3 O s
107 -3.894053 5 C py 252 -3.516168 11 N py
103 -3.268584 5 C py 192 3.005552 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901154D-01
MO Center= 4.0D-01, 1.3D-01, -5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.355651 1 O s 68 -3.222271 3 O s
159 -3.101854 7 N s 132 2.877655 6 N s
43 2.543394 2 N py 155 2.359736 7 N s
195 -2.309041 9 C pz 103 -2.260272 5 C py
38 -2.063330 2 N px 248 2.029894 11 N py
Vector 127 Occ=0.000000D+00 E= 6.953652D-01
MO Center= -3.1D-01, -7.2D-01, 7.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.725231 7 N s 132 -8.092250 6 N s
101 5.683891 5 C s 246 -5.152169 11 N s
41 -4.319682 2 N s 196 3.549541 9 C s
135 2.925681 6 N pz 105 -2.651838 5 C s
108 2.569595 5 C pz 162 2.558722 7 N pz
Vector 128 Occ=0.000000D+00 E= 7.090711D-01
MO Center= -3.9D-01, -1.7D-01, 7.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.847175 6 N s 14 5.633449 1 O s
39 4.394526 2 N py 159 -4.293364 7 N s
103 -4.151872 5 C py 192 -3.550293 9 C s
195 -3.504775 9 C pz 68 -3.368414 3 O s
43 3.102554 2 N py 223 -2.694430 10 O s
Vector 129 Occ=0.000000D+00 E= 7.121083D-01
MO Center= 2.2D-01, 4.1D-01, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.764034 7 N s 132 10.370069 6 N s
196 9.514046 9 C s 161 7.003184 7 N py
105 -6.469839 5 C s 246 -5.692761 11 N s
108 4.234419 5 C pz 37 3.650401 2 N s
175 -3.644990 8 H s 192 3.571891 9 C s
Vector 130 Occ=0.000000D+00 E= 7.175109D-01
MO Center= -1.1D-01, -6.9D-01, 5.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.188805 2 N s 196 -4.249479 9 C s
192 -4.133319 9 C s 37 -4.098029 2 N s
101 3.661308 5 C s 108 -3.451743 5 C pz
107 3.057976 5 C py 159 -2.570945 7 N s
132 -2.216140 6 N s 155 2.178515 7 N s
Vector 131 Occ=0.000000D+00 E= 7.509406D-01
MO Center= -4.9D-01, -2.1D-01, 6.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.473692 1 O s 159 -5.922339 7 N s
101 -5.497659 5 C s 68 -4.572168 3 O s
39 4.410198 2 N py 155 4.234881 7 N s
250 3.924492 11 N s 43 3.530210 2 N py
252 3.040548 11 N py 132 2.785934 6 N s
Vector 132 Occ=0.000000D+00 E= 7.678627D-01
MO Center= -4.4D-01, -2.2D-03, 6.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.697178 7 N s 132 -9.030847 6 N s
135 4.053973 6 N pz 196 3.822999 9 C s
41 -3.372429 2 N s 162 2.944603 7 N pz
134 -2.893353 6 N py 101 2.599503 5 C s
38 -2.466185 2 N px 223 -2.307751 10 O s
Vector 133 Occ=0.000000D+00 E= 7.792692D-01
MO Center= -4.7D-01, -7.3D-01, 1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.299635 5 C s 68 -5.915883 3 O s
44 5.247394 2 N pz 246 -5.098856 11 N s
161 3.684224 7 N py 40 3.290250 2 N pz
43 -3.248001 2 N py 14 -3.121940 1 O s
41 2.964555 2 N s 134 -2.861673 6 N py
Vector 134 Occ=0.000000D+00 E= 7.914028D-01
MO Center= 1.1D-01, 2.6D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.275914 7 N s 132 14.867045 6 N s
14 -4.762156 1 O s 192 4.744035 9 C s
135 -4.637833 6 N pz 68 4.007528 3 O s
43 -3.711054 2 N py 162 -3.577084 7 N pz
101 -3.240205 5 C s 64 2.462354 3 O s
Vector 135 Occ=0.000000D+00 E= 8.007668D-01
MO Center= 1.2D-01, -1.9D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.970174 6 N s 159 -8.582904 7 N s
37 -4.605397 2 N s 246 -3.912836 11 N s
101 3.274012 5 C s 250 -2.813486 11 N s
10 2.729215 1 O s 14 2.557523 1 O s
103 -2.504029 5 C py 41 -2.405497 2 N s
Vector 136 Occ=0.000000D+00 E= 8.174378D-01
MO Center= 1.2D+00, 6.9D-01, -2.3D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.254717 3 O s 192 3.620117 9 C s
14 -3.083223 1 O s 42 2.779477 2 N px
220 2.294130 10 O px 43 -1.874309 2 N py
197 1.780283 9 C px 106 -1.593089 5 C px
101 -1.565548 5 C s 224 -1.493457 10 O px
Vector 137 Occ=0.000000D+00 E= 8.251489D-01
MO Center= 1.1D+00, 5.8D-01, -2.3D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.768731 9 C s 105 7.892467 5 C s
196 -6.557851 9 C s 223 -6.011098 10 O s
159 5.188872 7 N s 132 -5.072140 6 N s
219 -5.045427 10 O s 41 4.818039 2 N s
37 4.596703 2 N s 199 -4.492159 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.496902D-01
MO Center= 8.8D-01, 4.8D-01, -1.8D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.944269 5 C s 246 -3.709393 11 N s
196 -3.040440 9 C s 101 2.878228 5 C s
159 -2.861524 7 N s 198 2.753341 9 C py
192 2.404186 9 C s 37 -2.159454 2 N s
221 2.050656 10 O py 103 -2.027094 5 C py
Vector 139 Occ=0.000000D+00 E= 8.610303D-01
MO Center= 1.6D-01, 4.4D-01, -2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.820231 1 O s 41 -1.555916 2 N s
102 1.184008 5 C px 223 1.159914 10 O s
37 -1.107644 2 N s 38 -1.073973 2 N px
276 -1.006669 13 H s 43 0.972702 2 N py
159 -0.939678 7 N s 12 0.891399 1 O py
Vector 140 Occ=0.000000D+00 E= 8.984403D-01
MO Center= 1.3D-01, 6.6D-02, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.908070 6 N s 159 -8.947194 7 N s
105 -7.779943 5 C s 196 6.341160 9 C s
250 6.130843 11 N s 246 5.911131 11 N s
155 5.290768 7 N s 103 5.129692 5 C py
128 -4.626134 6 N s 101 -4.582190 5 C s
Vector 141 Occ=0.000000D+00 E= 9.152526D-01
MO Center= -9.8D-03, 1.6D-01, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.644880 6 N s 159 -11.509112 7 N s
101 6.449734 5 C s 128 -5.618433 6 N s
196 4.646634 9 C s 155 4.192197 7 N s
103 4.157970 5 C py 68 3.967656 3 O s
135 -3.398907 6 N pz 162 -3.111622 7 N pz
Vector 142 Occ=0.000000D+00 E= 9.408548D-01
MO Center= 2.8D-02, -4.5D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.535938 5 C s 192 -5.943200 9 C s
249 -4.845119 11 N pz 128 -3.614825 6 N s
104 -3.486810 5 C pz 195 -3.278076 9 C pz
247 2.876883 11 N px 194 2.858539 9 C py
155 2.714151 7 N s 14 2.644856 1 O s
Vector 143 Occ=0.000000D+00 E= 9.652016D-01
MO Center= -3.0D-01, -3.3D-01, 5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.121516 2 N s 104 -6.292876 5 C pz
41 5.417223 2 N s 159 -5.156741 7 N s
196 4.557601 9 C s 250 -4.483359 11 N s
105 -4.330284 5 C s 246 -3.977199 11 N s
102 3.580137 5 C px 132 3.200514 6 N s
Vector 144 Occ=0.000000D+00 E= 9.700697D-01
MO Center= -6.6D-01, -6.4D-01, 1.6D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.907417 6 N s 41 -3.072774 2 N s
84 2.572847 4 H s 192 -2.477262 9 C s
246 -2.349233 11 N s 68 2.268891 3 O s
155 -2.240410 7 N s 158 -2.223249 7 N pz
64 -2.178809 3 O s 249 -2.164999 11 N pz
Vector 145 Occ=0.000000D+00 E= 1.007614D+00
MO Center= 3.4D-01, -5.4D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.243624 7 N s 101 9.576288 5 C s
192 -9.373599 9 C s 132 -8.626973 6 N s
249 -6.086744 11 N pz 194 4.283323 9 C py
246 3.536252 11 N s 37 -3.429449 2 N s
41 -3.266112 2 N s 105 3.123869 5 C s
Vector 146 Occ=0.000000D+00 E= 1.022164D+00
MO Center= 6.9D-02, 1.5D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.345066 7 N s 132 -8.756968 6 N s
128 6.319011 6 N s 158 -4.842656 7 N pz
101 4.458323 5 C s 194 -4.163186 9 C py
192 -4.018450 9 C s 161 -3.702569 7 N py
37 -3.385547 2 N s 156 3.065030 7 N px
Vector 147 Occ=0.000000D+00 E= 1.030818D+00
MO Center= 2.6D-01, 2.6D-01, -5.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -2.225528 7 N py 68 2.207725 3 O s
175 2.151263 8 H s 252 -2.120332 11 N py
266 -1.903906 12 H s 159 -1.642116 7 N s
250 -1.505763 11 N s 192 1.315368 9 C s
42 1.124811 2 N px 155 -1.117150 7 N s
Vector 148 Occ=0.000000D+00 E= 1.050217D+00
MO Center= 2.3D-01, 6.2D-01, -6.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.120304 6 N s 158 -4.585098 7 N pz
192 -3.858135 9 C s 41 -2.949965 2 N s
156 2.937947 7 N px 252 2.913774 11 N py
266 2.910965 12 H s 159 2.481055 7 N s
68 2.427664 3 O s 194 -2.080502 9 C py
Vector 149 Occ=0.000000D+00 E= 1.070761D+00
MO Center= -4.1D-01, -5.3D-01, 9.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.185627 6 N s 158 -3.705443 7 N pz
192 -2.621913 9 C s 84 -2.480371 4 H s
194 -2.173720 9 C py 250 -2.105037 11 N s
155 -2.011976 7 N s 156 1.969290 7 N px
246 -1.917706 11 N s 131 -1.754897 6 N pz
Vector 150 Occ=0.000000D+00 E= 1.081410D+00
MO Center= 5.9D-01, 3.9D-01, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.540937 11 N s 250 6.201651 11 N s
266 -4.788825 12 H s 155 -4.160215 7 N s
175 3.782284 8 H s 159 -3.665347 7 N s
194 2.723831 9 C py 161 -2.450586 7 N py
192 -2.279045 9 C s 198 2.122864 9 C py
Vector 151 Occ=0.000000D+00 E= 1.118410D+00
MO Center= -7.8D-03, -2.4D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.390682 5 C s 192 -4.931888 9 C s
249 -4.285005 11 N pz 103 -4.204973 5 C py
248 4.141432 11 N py 194 4.053757 9 C py
155 -2.950049 7 N s 10 2.444378 1 O s
39 2.345549 2 N py 40 2.248072 2 N pz
Vector 152 Occ=0.000000D+00 E= 1.167146D+00
MO Center= 3.1D-01, 6.7D-01, -7.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.163870 6 N s 14 4.417475 1 O s
41 -3.688653 2 N s 101 3.653454 5 C s
159 -3.661808 7 N s 175 -3.590791 8 H s
103 -2.805716 5 C py 161 2.573428 7 N py
249 -2.576499 11 N pz 155 2.554789 7 N s
Vector 153 Occ=0.000000D+00 E= 1.177377D+00
MO Center= 1.9D-01, 6.7D-01, -5.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.404899 6 N s 68 -1.929766 3 O s
159 -1.676082 7 N s 41 1.663331 2 N s
175 -1.632846 8 H s 219 -1.602801 10 O s
44 1.555011 2 N pz 161 1.530058 7 N py
192 1.514586 9 C s 155 1.376500 7 N s
Vector 154 Occ=0.000000D+00 E= 1.235169D+00
MO Center= -6.4D-01, -5.3D-01, 1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.452655 2 N s 68 -11.717614 3 O s
132 -5.090415 6 N s 159 4.536436 7 N s
14 -4.181551 1 O s 64 4.133454 3 O s
44 2.981881 2 N pz 42 -2.825259 2 N px
10 2.467912 1 O s 105 -1.906596 5 C s
Vector 155 Occ=0.000000D+00 E= 1.240821D+00
MO Center= 1.6D-01, -5.5D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.218144 2 N s 14 -10.881380 1 O s
10 3.786951 1 O s 43 -3.546727 2 N py
250 -3.293972 11 N s 108 -3.057121 5 C pz
252 -2.952539 11 N py 246 -2.687051 11 N s
196 -2.510839 9 C s 266 -2.481816 12 H s
Vector 156 Occ=0.000000D+00 E= 1.265586D+00
MO Center= 2.7D-01, 5.3D-01, -7.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.530114 2 N s 159 4.105145 7 N s
132 -3.755984 6 N s 157 -3.541045 7 N py
101 -3.214165 5 C s 161 -3.130894 7 N py
192 -3.104913 9 C s 196 -3.011288 9 C s
37 2.873303 2 N s 250 -2.775681 11 N s
Vector 157 Occ=0.000000D+00 E= 1.276140D+00
MO Center= -6.4D-02, 3.5D-02, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.525785 1 O s 192 -8.238946 9 C s
68 -5.934102 3 O s 43 5.565420 2 N py
248 4.055232 11 N py 155 3.849206 7 N s
42 -3.644016 2 N px 101 -3.623984 5 C s
157 -3.522273 7 N py 41 -3.398609 2 N s
Vector 158 Occ=0.000000D+00 E= 1.311676D+00
MO Center= 2.1D-01, 2.0D-01, -4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.295350 3 O s 41 5.854750 2 N s
192 5.063663 9 C s 219 -4.599397 10 O s
105 -4.071134 5 C s 246 -3.712959 11 N s
43 3.619305 2 N py 196 3.536072 9 C s
195 -3.263323 9 C pz 252 -3.160012 11 N py
Vector 159 Occ=0.000000D+00 E= 1.316482D+00
MO Center= -4.4D-02, 2.0D-01, -5.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.671957 9 C s 68 4.365327 3 O s
132 4.092219 6 N s 14 -4.068581 1 O s
159 -4.084507 7 N s 105 -3.526776 5 C s
246 -3.138575 11 N s 103 -2.217868 5 C py
250 -2.216487 11 N s 42 2.165377 2 N px
Vector 160 Occ=0.000000D+00 E= 1.319405D+00
MO Center= -3.2D-01, -3.5D-01, 6.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.405904 9 C s 68 -3.986318 3 O s
246 -2.929085 11 N s 41 2.819135 2 N s
37 2.301434 2 N s 248 -1.909739 11 N py
40 1.641779 2 N pz 39 -1.585245 2 N py
130 -1.560161 6 N py 43 1.383751 2 N py
Vector 161 Occ=0.000000D+00 E= 1.358152D+00
MO Center= 1.8D-02, -4.6D-01, 2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.020820 2 N s 101 -10.050553 5 C s
104 -9.469167 5 C pz 103 6.335169 5 C py
40 -5.972819 2 N pz 192 5.910705 9 C s
39 4.988539 2 N py 105 -4.724082 5 C s
102 4.486030 5 C px 219 -4.497624 10 O s
Vector 162 Occ=0.000000D+00 E= 1.367966D+00
MO Center= 5.0D-02, 1.4D-01, -8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.661762 9 C s 68 -4.933084 3 O s
128 -4.274299 6 N s 14 3.823965 1 O s
219 -3.364228 10 O s 43 2.814391 2 N py
103 2.531689 5 C py 159 2.173448 7 N s
132 -2.113650 6 N s 10 -2.034757 1 O s
Vector 163 Occ=0.000000D+00 E= 1.396601D+00
MO Center= 3.9D-01, -1.2D-01, -5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.180231 1 O s 68 -8.143127 3 O s
132 -7.962004 6 N s 159 6.869087 7 N s
43 6.272757 2 N py 219 6.231815 10 O s
101 5.756305 5 C s 195 5.777250 9 C pz
105 5.383936 5 C s 42 -4.385086 2 N px
Vector 164 Occ=0.000000D+00 E= 1.408933D+00
MO Center= 7.0D-02, 3.5D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.014344 5 C s 37 -6.842707 2 N s
128 -6.443982 6 N s 158 3.625996 7 N pz
246 -3.572328 11 N s 40 3.486454 2 N pz
157 -3.470455 7 N py 192 3.077296 9 C s
249 -2.839063 11 N pz 252 -2.816091 11 N py
Vector 165 Occ=0.000000D+00 E= 1.445085D+00
MO Center= -7.3D-01, -6.7D-01, 1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.443300 5 C s 68 3.206420 3 O s
246 -2.933229 11 N s 64 -2.888065 3 O s
39 2.778607 2 N py 103 -2.780503 5 C py
250 -2.667441 11 N s 10 2.573818 1 O s
38 -2.483024 2 N px 104 -2.254798 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.460294D+00
MO Center= 4.3D-02, -2.5D-01, 7.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.670558 6 N s 101 -3.594522 5 C s
37 3.346412 2 N s 132 3.295077 6 N s
41 2.379402 2 N s 103 -2.348652 5 C py
104 -2.163493 5 C pz 246 -2.117870 11 N s
39 1.953408 2 N py 102 1.862518 5 C px
Vector 167 Occ=0.000000D+00 E= 1.503350D+00
MO Center= 2.5D-01, 6.7D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.514421 6 N s 101 -6.183329 5 C s
155 -4.805646 7 N s 105 -3.514262 5 C s
37 3.416954 2 N s 246 -3.254187 11 N s
196 3.095273 9 C s 219 -2.991187 10 O s
248 2.905270 11 N py 132 2.885914 6 N s
Vector 168 Occ=0.000000D+00 E= 1.551344D+00
MO Center= 1.6D-01, -2.8D-01, -7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.567313 2 N s 101 -6.248764 5 C s
41 5.967608 2 N s 265 -4.049842 12 H s
155 3.939865 7 N s 159 -3.940176 7 N s
246 3.760885 11 N s 250 -3.445461 11 N s
132 2.995268 6 N s 248 -2.960634 11 N py
Vector 169 Occ=0.000000D+00 E= 1.576679D+00
MO Center= -3.9D-01, -7.9D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.494617 7 N s 246 -3.427986 11 N s
132 -3.072944 6 N s 101 2.986629 5 C s
155 -2.989657 7 N s 192 2.987729 9 C s
68 2.598014 3 O s 14 -2.376528 1 O s
105 2.183850 5 C s 194 -1.990675 9 C py
Vector 170 Occ=0.000000D+00 E= 1.605440D+00
MO Center= -1.3D-01, 5.8D-01, -6.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.443499 5 C s 128 -8.578290 6 N s
246 -6.381601 11 N s 192 5.348896 9 C s
132 -4.389827 6 N s 103 3.931051 5 C py
130 3.230721 6 N py 159 3.046587 7 N s
252 -2.989917 11 N py 104 -2.512802 5 C pz
Vector 171 Occ=0.000000D+00 E= 1.632086D+00
MO Center= 6.1D-01, 5.4D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.676901 7 N s 192 -11.364357 9 C s
246 11.291905 11 N s 128 -8.958519 6 N s
195 -7.387039 9 C pz 132 -6.220204 6 N s
103 6.140715 5 C py 250 5.051845 11 N s
193 4.019456 9 C px 159 3.622139 7 N s
Vector 172 Occ=0.000000D+00 E= 1.663222D+00
MO Center= 2.2D-01, -1.2D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.765609 11 N s 159 7.713504 7 N s
132 -7.428291 6 N s 155 -5.061608 7 N s
101 -4.869881 5 C s 192 -4.874993 9 C s
265 -3.180297 12 H s 161 -2.994802 7 N py
105 -2.968244 5 C s 162 2.667657 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.688131D+00
MO Center= -3.5D-01, 1.0D-01, 5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.705014 7 N s 132 -15.047425 6 N s
155 -11.506701 7 N s 128 9.505537 6 N s
135 5.404679 6 N pz 131 -4.930025 6 N pz
158 -4.682009 7 N pz 162 4.365964 7 N pz
246 3.847510 11 N s 196 -3.585865 9 C s
Vector 174 Occ=0.000000D+00 E= 1.733477D+00
MO Center= -1.5D-02, 7.3D-01, -2.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 7.173613 11 N s 155 -4.684717 7 N s
174 4.336938 8 H s 192 -3.692122 9 C s
196 -3.492000 9 C s 128 3.333048 6 N s
161 -3.328577 7 N py 195 -3.312265 9 C pz
157 -3.099894 7 N py 37 -2.659810 2 N s
Vector 175 Occ=0.000000D+00 E= 1.761287D+00
MO Center= -1.7D-01, -6.3D-01, 6.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.597482 2 N s 132 4.121641 6 N s
101 -3.983073 5 C s 159 -3.865665 7 N s
275 2.474116 13 H s 104 -2.394379 5 C pz
128 -2.206918 6 N s 10 -2.177164 1 O s
39 2.180455 2 N py 192 2.152823 9 C s
Vector 176 Occ=0.000000D+00 E= 1.783534D+00
MO Center= 7.7D-01, 2.8D-01, -1.2D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 2.884229 13 H s 159 2.787490 7 N s
128 2.630005 6 N s 10 -2.344856 1 O s
155 -2.222451 7 N s 101 -1.941880 5 C s
192 1.851385 9 C s 207 1.735480 9 C d 0
11 1.419864 1 O px 105 -1.251976 5 C s
Vector 177 Occ=0.000000D+00 E= 1.806318D+00
MO Center= 4.0D-02, -8.3D-02, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.281858 6 N s 159 5.135119 7 N s
155 -4.329959 7 N s 132 -3.195310 6 N s
275 2.798941 13 H s 131 -2.627975 6 N pz
246 -2.473411 11 N s 158 -2.236855 7 N pz
103 -2.155920 5 C py 135 1.920797 6 N pz
Vector 178 Occ=0.000000D+00 E= 1.865220D+00
MO Center= -2.4D-01, 9.9D-03, 3.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.011857 6 N s 83 4.718985 4 H s
101 -4.191391 5 C s 64 -4.157346 3 O s
250 3.966913 11 N s 105 -3.422835 5 C s
195 -3.321627 9 C pz 219 -3.218209 10 O s
265 2.976081 12 H s 223 -2.852602 10 O s
Vector 179 Occ=0.000000D+00 E= 1.911089D+00
MO Center= -1.1D-01, -1.9D-01, 3.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.671322 5 C s 37 -4.371735 2 N s
103 -4.384410 5 C py 250 -3.949168 11 N s
10 3.794890 1 O s 265 -3.322882 12 H s
174 3.204242 8 H s 40 3.161814 2 N pz
275 -3.144847 13 H s 41 -3.084076 2 N s
Vector 180 Occ=0.000000D+00 E= 1.939908D+00
MO Center= -3.9D-01, -8.0D-01, 9.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.569434 3 O s 41 4.421234 2 N s
83 4.203200 4 H s 275 3.328929 13 H s
104 -3.108764 5 C pz 39 2.586956 2 N py
250 -2.477907 11 N s 12 2.323590 1 O py
37 2.165674 2 N s 128 -2.105265 6 N s
Vector 181 Occ=0.000000D+00 E= 2.012722D+00
MO Center= -2.6D-01, -1.4D+00, 1.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.068670 1 O s 39 5.697904 2 N py
37 -4.091334 2 N s 128 4.015292 6 N s
103 -3.601008 5 C py 38 -3.365974 2 N px
275 -2.858043 13 H s 41 2.837318 2 N s
11 -2.720707 1 O px 12 2.613189 1 O py
Vector 182 Occ=0.000000D+00 E= 2.047920D+00
MO Center= -9.2D-01, -6.2D-01, 1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -7.909658 3 O s 37 7.268934 2 N s
41 -6.274619 2 N s 40 3.169337 2 N pz
132 3.104424 6 N s 65 -2.902003 3 O px
38 -2.836819 2 N px 10 -2.638273 1 O s
196 2.244803 9 C s 246 -2.218601 11 N s
Vector 183 Occ=0.000000D+00 E= 2.130732D+00
MO Center= -2.9D-01, -1.1D+00, 9.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.989641 2 N s 37 -5.113961 2 N s
196 -3.392706 9 C s 108 -3.070602 5 C pz
68 -2.280860 3 O s 12 2.037279 1 O py
44 1.898672 2 N pz 101 1.751243 5 C s
275 1.732774 13 H s 14 -1.607334 1 O s
Vector 184 Occ=0.000000D+00 E= 2.163486D+00
MO Center= 2.3D-01, 3.1D-01, -5.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.552395 2 N s 132 -2.550021 6 N s
37 -2.450184 2 N s 196 -2.457763 9 C s
108 -1.972428 5 C pz 206 -1.739262 9 C d -1
68 -1.719648 3 O s 107 1.712611 5 C py
105 1.639873 5 C s 115 -1.586387 5 C d -1
Vector 185 Occ=0.000000D+00 E= 2.198980D+00
MO Center= 4.3D-02, -2.4D-01, 3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.139294 6 N s 196 3.073301 9 C s
159 -2.800199 7 N s 155 2.205406 7 N s
105 -2.178815 5 C s 68 2.143996 3 O s
219 -1.966078 10 O s 195 -1.656030 9 C pz
118 1.620724 5 C d 2 223 -1.618538 10 O s
Vector 186 Occ=0.000000D+00 E= 2.283384D+00
MO Center= 1.3D+00, 6.7D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.653887 10 O s 192 9.185339 9 C s
195 -4.967245 9 C pz 222 -4.721539 10 O pz
223 -4.529323 10 O s 159 -3.767095 7 N s
132 3.217985 6 N s 104 -3.128215 5 C pz
128 -3.020256 6 N s 155 2.605775 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322053D+00
MO Center= -3.5D-01, -8.5D-01, 9.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.803331 9 C s 14 2.570739 1 O s
43 2.516430 2 N py 68 -2.274786 3 O s
219 1.930941 10 O s 44 1.584132 2 N pz
67 1.553970 3 O pz 12 1.513861 1 O py
196 -1.411509 9 C s 103 -1.398853 5 C py
Vector 188 Occ=0.000000D+00 E= 2.396562D+00
MO Center= 4.9D-01, 4.1D-01, -9.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.082189 3 O s 189 1.444610 9 C px
41 -1.394292 2 N s 42 1.272857 2 N px
196 1.275836 9 C s 44 -1.194810 2 N pz
101 -1.008347 5 C s 185 -0.967069 9 C px
108 0.952289 5 C pz 37 0.865163 2 N s
Vector 189 Occ=0.000000D+00 E= 2.418838D+00
MO Center= -8.0D-01, -1.4D+00, 1.9D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.360050 2 N s 68 -3.872885 3 O s
14 -3.716593 1 O s 108 -3.142121 5 C pz
101 -2.636822 5 C s 37 2.188626 2 N s
107 2.081032 5 C py 196 -1.918262 9 C s
44 1.676879 2 N pz 275 1.565922 13 H s
Vector 190 Occ=0.000000D+00 E= 2.486675D+00
MO Center= -1.6D-02, -2.8D-01, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.821050 1 O s 42 -1.782783 2 N px
68 -1.652940 3 O s 43 1.546088 2 N py
98 -1.184558 5 C px 246 -1.110170 11 N s
132 0.985483 6 N s 103 -0.920874 5 C py
159 -0.897050 7 N s 265 0.870775 12 H s
Vector 191 Occ=0.000000D+00 E= 2.601605D+00
MO Center= 4.0D-01, 6.1D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.461958 12 H s 159 4.222477 7 N s
248 -4.174667 11 N py 101 4.104628 5 C s
132 -3.841941 6 N s 174 3.836256 8 H s
105 3.684273 5 C s 157 -3.532347 7 N py
250 -2.837932 11 N s 14 1.839936 1 O s
Vector 192 Occ=0.000000D+00 E= 2.771184D+00
MO Center= 2.8D-01, 9.3D-01, -8.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.877775 7 N s 132 -6.967735 6 N s
250 6.333399 11 N s 192 -5.906271 9 C s
246 4.721235 11 N s 174 4.443871 8 H s
157 -4.083568 7 N py 41 -3.816885 2 N s
248 3.430622 11 N py 101 -3.216480 5 C s
Vector 193 Occ=0.000000D+00 E= 2.836454D+00
MO Center= 3.8D-01, 2.8D-01, -7.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.413540 7 N s 132 -1.147482 6 N s
41 -0.846385 2 N s 192 -0.802625 9 C s
101 0.742659 5 C s 200 0.623673 9 C d -2
109 -0.588218 5 C d -2 14 0.567374 1 O s
253 -0.437448 11 N pz 275 0.431332 13 H s
Vector 194 Occ=0.000000D+00 E= 2.864253D+00
MO Center= 3.9D-01, 4.3D-01, -8.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.101487 7 N s 246 3.813707 11 N s
132 -3.097034 6 N s 192 -3.027693 9 C s
155 -2.209227 7 N s 219 1.788993 10 O s
196 -1.639177 9 C s 105 1.409551 5 C s
250 -1.366482 11 N s 104 1.337833 5 C pz
Vector 195 Occ=0.000000D+00 E= 2.882202D+00
MO Center= 5.8D-01, 3.7D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.621211 11 N s 128 -2.075411 6 N s
41 -1.864549 2 N s 105 -1.699495 5 C s
108 1.588896 5 C pz 155 1.561420 7 N s
246 -1.492286 11 N s 265 1.480284 12 H s
248 1.286762 11 N py 196 1.145562 9 C s
Vector 196 Occ=0.000000D+00 E= 2.913506D+00
MO Center= 3.4D-01, 1.1D-01, -5.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.128810 5 C s 250 -1.320300 11 N s
104 -1.063483 5 C pz 253 -0.886710 11 N pz
41 0.855205 2 N s 246 -0.737844 11 N s
219 0.732803 10 O s 37 -0.689166 2 N s
174 -0.681443 8 H s 108 -0.662436 5 C pz
Vector 197 Occ=0.000000D+00 E= 2.947855D+00
MO Center= 3.0D-01, -1.4D-02, -4.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.127436 5 C s 128 -3.127119 6 N s
37 -2.457585 2 N s 155 2.146250 7 N s
250 2.119385 11 N s 39 -1.532491 2 N py
41 1.444133 2 N s 246 -1.418132 11 N s
190 -1.340481 9 C py 132 -1.328620 6 N s
Vector 198 Occ=0.000000D+00 E= 3.003849D+00
MO Center= 3.4D-01, 4.8D-01, -7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.926615 6 N s 155 -3.941891 7 N s
103 -2.505744 5 C py 37 -1.824687 2 N s
130 -1.812430 6 N py 250 -1.809557 11 N s
249 -1.701995 11 N pz 99 -1.678309 5 C py
41 1.631612 2 N s 132 1.548717 6 N s
Vector 199 Occ=0.000000D+00 E= 3.015063D+00
MO Center= 4.6D-01, 4.6D-01, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.716538 7 N s 128 -2.173770 6 N s
103 1.798371 5 C py 37 1.522756 2 N s
101 -1.140549 5 C s 40 -1.128448 2 N pz
190 -1.025950 9 C py 130 0.981855 6 N py
249 0.922287 11 N pz 99 0.833899 5 C py
Vector 200 Occ=0.000000D+00 E= 3.088989D+00
MO Center= 4.8D-01, 3.7D-01, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.339860 7 N s 250 -1.840831 11 N s
157 -1.624152 7 N py 206 -1.490352 9 C d -1
194 -1.441237 9 C py 101 1.349683 5 C s
161 -1.223086 7 N py 198 -1.142325 9 C py
196 1.033512 9 C s 174 0.970716 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118313D+00
MO Center= 2.1D-01, -6.5D-02, -2.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.029276 6 N s 37 2.855629 2 N s
101 2.451192 5 C s 103 2.287408 5 C py
265 -2.259656 12 H s 248 -2.177687 11 N py
250 -1.945246 11 N s 132 -1.918094 6 N s
99 1.783464 5 C py 192 1.625729 9 C s
Vector 202 Occ=0.000000D+00 E= 3.129415D+00
MO Center= 3.5D-01, 1.5D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.123473 5 C s 192 -4.085931 9 C s
159 -3.813949 7 N s 249 -3.177182 11 N pz
132 3.120481 6 N s 104 -2.178336 5 C pz
246 -2.005867 11 N s 247 1.548332 11 N px
196 1.497688 9 C s 195 -1.450719 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.182061D+00
MO Center= 5.7D-02, 1.3D+00, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.903648 6 N s 101 1.845848 5 C s
250 -1.728101 11 N s 159 1.703395 7 N s
248 -1.514410 11 N py 105 1.346942 5 C s
41 1.282984 2 N s 246 -1.165505 11 N s
108 -1.012699 5 C pz 196 -1.013872 9 C s
Vector 204 Occ=0.000000D+00 E= 3.219620D+00
MO Center= 4.3D-02, 3.0D-01, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.387783 11 N s 248 3.935311 11 N py
132 3.857783 6 N s 159 -3.426533 7 N s
101 -2.999403 5 C s 105 -2.756227 5 C s
41 -2.741167 2 N s 246 2.600181 11 N s
265 2.573733 12 H s 108 2.244985 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.227118D+00
MO Center= -2.3D-04, 1.3D-01, 1.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.176620 2 N s 37 -3.638014 2 N s
155 -2.682641 7 N s 249 2.374395 11 N pz
161 -2.337009 7 N py 115 -2.161974 5 C d -1
128 2.158277 6 N s 250 -2.134150 11 N s
196 -1.890028 9 C s 248 -1.899400 11 N py
Vector 206 Occ=0.000000D+00 E= 3.304941D+00
MO Center= 4.0D-01, 1.2D-01, -7.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.040296 11 N s 219 -3.869789 10 O s
37 -3.461086 2 N s 195 -2.764846 9 C pz
191 -2.557617 9 C pz 248 2.478138 11 N py
104 1.934220 5 C pz 100 1.610804 5 C pz
155 1.585123 7 N s 194 1.532272 9 C py
Vector 207 Occ=0.000000D+00 E= 3.336318D+00
MO Center= 6.5D-01, -5.9D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.841942 2 N s 41 -0.786151 2 N s
243 0.731932 11 N px 268 0.710893 12 H px
246 -0.652992 11 N s 101 -0.649321 5 C s
239 -0.608221 11 N px 39 0.558675 2 N py
219 0.512339 10 O s 245 0.512465 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.400982D+00
MO Center= -5.1D-01, -9.7D-01, 1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.774069 2 N s 159 -3.688252 7 N s
132 3.145022 6 N s 246 2.188638 11 N s
14 -1.522605 1 O s 101 -1.495922 5 C s
105 -1.402981 5 C s 135 -1.195714 6 N pz
195 -1.154384 9 C pz 223 -1.135497 10 O s
Vector 209 Occ=0.000000D+00 E= 3.408299D+00
MO Center= -5.0D-01, -8.5D-01, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.870166 11 N s 132 2.406637 6 N s
159 -2.337613 7 N s 41 2.170557 2 N s
101 -2.066376 5 C s 250 1.642978 11 N s
248 1.437719 11 N py 68 -1.336567 3 O s
195 -1.161365 9 C pz 223 -1.007974 10 O s
Vector 210 Occ=0.000000D+00 E= 3.435628D+00
MO Center= -1.6D-01, 1.5D+00, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.008039 6 N px 121 -0.769047 6 N px
159 -0.725935 7 N s 108 -0.656984 5 C pz
177 -0.658053 8 H px 133 0.620492 6 N px
41 0.592337 2 N s 127 0.568568 6 N pz
196 -0.530826 9 C s 129 -0.519826 6 N px
Vector 211 Occ=0.000000D+00 E= 3.464133D+00
MO Center= -6.5D-01, -4.5D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.427860 7 N s 132 -2.676828 6 N s
135 1.808464 6 N pz 101 1.572346 5 C s
39 -1.292276 2 N py 134 -1.280176 6 N py
41 -1.247571 2 N s 175 -1.198377 8 H s
248 -1.177395 11 N py 252 1.123808 11 N py
Vector 212 Occ=0.000000D+00 E= 3.508816D+00
MO Center= 5.7D-02, 1.5D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.442954 6 N s 159 -3.479589 7 N s
175 -1.445169 8 H s 192 1.413330 9 C s
161 1.376300 7 N py 162 -1.330985 7 N pz
266 1.290668 12 H s 219 -1.213600 10 O s
252 0.998118 11 N py 157 0.990204 7 N py
Vector 213 Occ=0.000000D+00 E= 3.546909D+00
MO Center= -5.9D-01, -7.4D-01, 1.4D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 1.103106 11 N pz 250 -1.098729 11 N s
266 1.036753 12 H s 128 0.993648 6 N s
155 -0.869238 7 N s 115 -0.799362 5 C d -1
195 0.721639 9 C pz 175 -0.638283 8 H s
104 0.633472 5 C pz 194 -0.601694 9 C py
Vector 214 Occ=0.000000D+00 E= 3.557129D+00
MO Center= -1.9D-01, -9.7D-01, 5.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.393113 7 N s 132 4.100176 6 N s
192 1.724955 9 C s 249 -1.456616 11 N pz
219 -1.182475 10 O s 135 -1.106226 6 N pz
104 -1.100033 5 C pz 247 1.058449 11 N px
43 -1.034492 2 N py 207 1.006336 9 C d 0
Vector 215 Occ=0.000000D+00 E= 3.576284D+00
MO Center= -6.4D-02, 8.5D-01, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.042331 6 N s 152 -0.820712 7 N px
159 -0.760484 7 N s 156 0.731279 7 N px
250 -0.678535 11 N s 125 0.660146 6 N px
148 0.607533 7 N px 128 0.524809 6 N s
154 -0.518332 7 N pz 37 -0.487425 2 N s
Vector 216 Occ=0.000000D+00 E= 3.625762D+00
MO Center= -2.4D-01, -1.2D-01, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.774605 2 N s 132 3.442027 6 N s
159 -3.164246 7 N s 105 -2.991758 5 C s
101 -2.881429 5 C s 196 2.503673 9 C s
192 2.401130 9 C s 246 -2.081991 11 N s
41 2.069498 2 N s 104 -1.966026 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.634579D+00
MO Center= 6.3D-01, -3.5D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.216863 11 N px 41 1.073032 2 N s
132 -1.058856 6 N s 159 0.920429 7 N s
243 -0.853078 11 N px 268 0.747455 12 H px
249 0.736816 11 N pz 239 0.665767 11 N px
14 -0.634510 1 O s 102 -0.593590 5 C px
Vector 218 Occ=0.000000D+00 E= 3.699315D+00
MO Center= -3.4D-01, -4.8D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.269173 5 C s 155 -2.764722 7 N s
192 2.423852 9 C s 37 -2.185686 2 N s
246 -1.730858 11 N s 128 1.618479 6 N s
266 -1.386474 12 H s 159 1.368550 7 N s
41 -1.358726 2 N s 157 1.358311 7 N py
Vector 219 Occ=0.000000D+00 E= 3.718066D+00
MO Center= -3.6D-01, -1.6D-01, 7.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.132526 2 N s 101 -2.446982 5 C s
105 -1.996755 5 C s 196 1.879880 9 C s
104 -1.702362 5 C pz 246 -1.630911 11 N s
159 -1.546430 7 N s 102 1.221930 5 C px
40 -1.199282 2 N pz 249 -1.186048 11 N pz
Vector 220 Occ=0.000000D+00 E= 3.719706D+00
MO Center= -2.0D-01, -5.7D-01, 5.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.858091 5 C s 159 2.574261 7 N s
155 -2.363470 7 N s 128 1.860294 6 N s
37 -1.750904 2 N s 105 1.712026 5 C s
266 -1.669028 12 H s 14 1.404157 1 O s
41 -1.396177 2 N s 158 -1.347314 7 N pz
Vector 221 Occ=0.000000D+00 E= 3.749309D+00
MO Center= -5.9D-01, -8.4D-01, 1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.657199 11 N s 159 2.311152 7 N s
192 -2.226991 9 C s 132 -2.165580 6 N s
104 2.056119 5 C pz 37 -1.880584 2 N s
249 1.397654 11 N pz 84 1.341469 4 H s
196 -1.315010 9 C s 155 1.270169 7 N s
Vector 222 Occ=0.000000D+00 E= 3.833539D+00
MO Center= 6.9D-01, -2.7D-01, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.113529 9 C s 159 -3.726753 7 N s
132 3.482742 6 N s 248 -2.529581 11 N py
196 2.494554 9 C s 246 -2.157428 11 N s
128 -1.725960 6 N s 157 1.713761 7 N py
105 -1.631563 5 C s 195 1.577227 9 C pz
Vector 223 Occ=0.000000D+00 E= 3.846442D+00
MO Center= 2.1D-01, 5.3D-01, -5.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.841837 5 C s 159 3.456416 7 N s
192 3.347299 9 C s 132 -3.176308 6 N s
246 -2.714711 11 N s 249 -2.510378 11 N pz
250 -2.441321 11 N s 158 2.088348 7 N pz
105 1.903912 5 C s 247 1.742857 11 N px
Vector 224 Occ=0.000000D+00 E= 3.906488D+00
MO Center= -4.0D-01, -2.3D-01, 7.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.757141 6 N s 159 -3.882422 7 N s
246 -2.160726 11 N s 250 -1.803092 11 N s
196 1.742886 9 C s 128 1.674853 6 N s
192 1.625117 9 C s 158 -1.519201 7 N pz
10 -1.493644 1 O s 155 -1.400771 7 N s
Vector 225 Occ=0.000000D+00 E= 4.090963D+00
MO Center= -2.6D-01, 2.9D-02, 4.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.212218 6 N s 159 2.228282 7 N s
155 -2.215143 7 N s 101 -1.885892 5 C s
132 -1.479391 6 N s 103 -1.431506 5 C py
246 -1.397123 11 N s 158 -1.317433 7 N pz
131 -1.122340 6 N pz 36 -1.045726 2 N pz
Vector 226 Occ=0.000000D+00 E= 4.271784D+00
MO Center= -3.2D-01, 1.6D-01, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.705334 6 N s 159 4.567879 7 N s
155 -4.063093 7 N s 132 -3.562700 6 N s
37 -1.959045 2 N s 158 -1.931975 7 N pz
41 1.789616 2 N s 192 1.656266 9 C s
131 -1.602336 6 N pz 99 -1.495645 5 C py
Vector 227 Occ=0.000000D+00 E= 4.311313D+00
MO Center= 3.1D-01, 1.2D+00, -9.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.483865 6 N s 159 -3.103575 7 N s
192 -2.438062 9 C s 155 2.401787 7 N s
196 2.224413 9 C s 105 -2.201350 5 C s
219 1.866059 10 O s 128 -1.606177 6 N s
174 -1.567151 8 H s 246 1.270868 11 N s
Vector 228 Occ=0.000000D+00 E= 4.320979D+00
MO Center= -9.2D-02, 1.4D+00, -4.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.797706 7 N s 165 -0.641355 7 N d 0
192 -0.545937 9 C s 68 -0.531507 3 O s
128 -0.525041 6 N s 138 0.497559 6 N d 0
37 -0.445904 2 N s 170 0.441006 7 N d 0
101 0.411585 5 C s 219 0.406618 10 O s
Vector 229 Occ=0.000000D+00 E= 4.363021D+00
MO Center= -1.3D-01, 5.0D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.551755 5 C s 37 -4.331869 2 N s
155 2.139730 7 N s 159 -1.971990 7 N s
103 -1.812111 5 C py 128 -1.541944 6 N s
246 -1.509889 11 N s 158 1.349708 7 N pz
40 1.333526 2 N pz 131 1.147125 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.417417D+00
MO Center= -2.6D-01, 8.7D-01, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.902062 5 C s 37 -0.682555 2 N s
136 -0.515141 6 N d -2 250 0.478509 11 N s
137 -0.462713 6 N d -1 104 0.443667 5 C pz
140 0.421633 6 N d 2 155 0.412490 7 N s
163 -0.412257 7 N d -2 192 -0.403443 9 C s
Vector 231 Occ=0.000000D+00 E= 4.459507D+00
MO Center= 5.7D-02, -2.1D-01, -2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.960711 6 N s 105 -0.612264 5 C s
43 0.553096 2 N py 256 0.530679 11 N d 0
101 -0.522697 5 C s 102 0.522432 5 C px
67 0.473804 3 O pz 14 0.465551 1 O s
257 -0.435250 11 N d 1 50 -0.413517 2 N d -2
Vector 232 Occ=0.000000D+00 E= 4.488076D+00
MO Center= -1.8D-01, 6.1D-02, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.752833 3 O s 10 -0.562752 1 O s
39 -0.514326 2 N py 45 0.503542 2 N d -2
155 -0.470254 7 N s 132 -0.462273 6 N s
50 -0.452413 2 N d -2 68 0.417343 3 O s
46 0.408304 2 N d -1 12 -0.387058 1 O py
Vector 233 Occ=0.000000D+00 E= 4.522928D+00
MO Center= -2.4D-01, 4.9D-02, 3.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.424348 6 N s 101 4.268800 5 C s
155 1.728617 7 N s 103 1.597317 5 C py
246 -1.262851 11 N s 196 1.227531 9 C s
252 -1.120885 11 N py 159 -1.086933 7 N s
130 0.910020 6 N py 158 0.817881 7 N pz
Vector 234 Occ=0.000000D+00 E= 4.542841D+00
MO Center= -8.2D-02, 2.2D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.784522 6 N s 128 0.727280 6 N s
101 -0.519610 5 C s 159 -0.512058 7 N s
103 -0.509155 5 C py 64 -0.477337 3 O s
52 -0.468837 2 N d 0 13 0.459926 1 O pz
9 -0.440320 1 O pz 47 0.440178 2 N d 0
Vector 235 Occ=0.000000D+00 E= 4.574240D+00
MO Center= -4.0D-01, 7.0D-03, 6.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.789488 5 C s 128 -3.857210 6 N s
37 -2.687683 2 N s 105 2.696612 5 C s
246 -2.284055 11 N s 196 -1.647712 9 C s
155 1.613804 7 N s 108 -1.373235 5 C pz
250 -1.312876 11 N s 44 1.219745 2 N pz
Vector 236 Occ=0.000000D+00 E= 4.575303D+00
MO Center= -2.9D-02, 1.8D-01, 6.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.232013 5 C s 37 -1.120606 2 N s
14 -1.007559 1 O s 246 -0.977508 11 N s
43 -0.788338 2 N py 68 0.784211 3 O s
9 -0.761560 1 O pz 42 0.711019 2 N px
13 0.662091 1 O pz 5 0.612252 1 O pz
Vector 237 Occ=0.000000D+00 E= 4.595420D+00
MO Center= -3.9D-01, -2.7D-01, 7.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.135328 7 N s 128 -0.979064 6 N s
196 -0.978974 9 C s 68 -0.819121 3 O s
131 0.804349 6 N pz 105 0.786016 5 C s
132 0.771400 6 N s 9 0.713286 1 O pz
42 -0.706459 2 N px 62 0.683323 3 O py
Vector 238 Occ=0.000000D+00 E= 4.625496D+00
MO Center= 4.7D-01, 5.1D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.024603 6 N s 155 2.759363 7 N s
159 -2.697202 7 N s 246 -2.261772 11 N s
128 -1.563354 6 N s 134 1.493843 6 N py
130 -1.449253 6 N py 131 1.444168 6 N pz
158 1.335153 7 N pz 135 -1.315246 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.655032D+00
MO Center= 7.0D-01, 3.1D-01, -1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.968367 10 O px 212 -0.774715 10 O px
43 0.704239 2 N py 220 -0.682271 10 O px
14 0.596014 1 O s 218 0.538041 10 O pz
155 0.492578 7 N s 116 0.480126 5 C d 0
222 -0.453683 10 O pz 259 0.440116 11 N d -2
Vector 240 Occ=0.000000D+00 E= 4.676795D+00
MO Center= 2.5D-02, -5.4D-02, 4.8D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.849409 6 N s 159 -0.786519 7 N s
246 -0.686949 11 N s 41 0.610226 2 N s
114 0.508703 5 C d -2 130 -0.481036 6 N py
262 -0.455483 11 N d 1 52 -0.448317 2 N d 0
141 0.442474 6 N d -2 261 0.426561 11 N d 0
Vector 241 Occ=0.000000D+00 E= 4.692430D+00
MO Center= -2.7D-01, 1.1D+00, 8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.330831 6 N s 159 -5.261042 7 N s
155 -2.024905 7 N s 37 -1.994266 2 N s
192 1.961900 9 C s 130 -1.531864 6 N py
103 -1.517007 5 C py 128 1.517831 6 N s
195 1.390523 9 C pz 162 -1.329702 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.736811D+00
MO Center= 6.7D-01, 1.5D-01, -1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.859694 5 C s 37 0.846473 2 N s
216 -0.838344 10 O px 212 0.653116 10 O px
259 0.554395 11 N d -2 104 -0.529925 5 C pz
116 0.530800 5 C d 0 254 -0.499318 11 N d -2
68 0.492344 3 O s 128 0.480534 6 N s
Vector 243 Occ=0.000000D+00 E= 4.753635D+00
MO Center= -4.3D-01, -6.5D-01, 9.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.212186 5 C s 105 1.733499 5 C s
41 -1.099928 2 N s 246 -1.063388 11 N s
132 -0.968905 6 N s 196 -0.763510 9 C s
97 0.726931 5 C s 44 0.707936 2 N pz
159 0.696082 7 N s 250 -0.690152 11 N s
Vector 244 Occ=0.000000D+00 E= 4.815675D+00
MO Center= 2.0D-01, 1.2D+00, -7.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.471310 7 N s 128 -2.089087 6 N s
105 -1.975953 5 C s 192 -1.853782 9 C s
132 1.808814 6 N s 104 -1.650396 5 C pz
37 1.416016 2 N s 195 -1.308256 9 C pz
131 1.221283 6 N pz 159 -1.192790 7 N s
Vector 245 Occ=0.000000D+00 E= 4.828935D+00
MO Center= 3.8D-01, -1.7D-01, -5.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.248599 2 N s 101 -2.254781 5 C s
132 -2.095441 6 N s 37 1.745525 2 N s
128 1.598110 6 N s 104 -1.399601 5 C pz
155 -1.291560 7 N s 103 1.269433 5 C py
40 -1.259730 2 N pz 260 -0.980042 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.875557D+00
MO Center= 5.8D-01, -4.0D-01, -8.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.335800 5 C s 246 -1.571550 11 N s
41 -1.292449 2 N s 159 1.248244 7 N s
261 -1.062682 11 N d 0 266 1.066747 12 H s
248 1.055383 11 N py 37 -0.973081 2 N s
196 0.965623 9 C s 262 -0.852725 11 N d 1
Vector 247 Occ=0.000000D+00 E= 4.938207D+00
MO Center= -3.5D-01, 7.8D-02, 5.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.997638 2 N s 64 1.408085 3 O s
103 1.311156 5 C py 10 1.204044 1 O s
128 -1.046667 6 N s 99 1.001100 5 C py
40 -0.987468 2 N pz 104 -0.981026 5 C pz
68 -0.933797 3 O s 50 0.873354 2 N d -2
Vector 248 Occ=0.000000D+00 E= 4.983131D+00
MO Center= -3.8D-01, -9.7D-01, 1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.296902 6 N s 155 -1.324855 7 N s
10 -1.033548 1 O s 118 1.007495 5 C d 2
53 0.937708 2 N d 1 103 -0.861827 5 C py
249 -0.840730 11 N pz 54 0.796578 2 N d 2
14 0.790576 1 O s 7 0.726887 1 O px
Vector 249 Occ=0.000000D+00 E= 4.989096D+00
MO Center= 1.7D-02, 8.7D-01, -3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.389539 7 N s 132 4.363565 6 N s
246 2.140131 11 N s 158 2.042550 7 N pz
131 1.934220 6 N pz 101 -1.846723 5 C s
194 1.650364 9 C py 130 -1.602312 6 N py
135 -1.559308 6 N pz 162 -1.279114 7 N pz
Vector 250 Occ=0.000000D+00 E= 5.068757D+00
MO Center= 1.4D-01, 2.4D-01, -3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.471802 7 N s 265 2.317818 12 H s
104 2.249492 5 C pz 250 1.988032 11 N s
37 -1.957801 2 N s 41 -1.782007 2 N s
248 1.520233 11 N py 105 -1.512324 5 C s
244 1.364680 11 N py 175 1.336356 8 H s
Vector 251 Occ=0.000000D+00 E= 5.131390D+00
MO Center= 5.1D-01, 5.7D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.035293 7 N s 132 -2.245716 6 N s
194 -1.741602 9 C py 157 -1.627703 7 N py
174 1.504274 8 H s 250 -1.381745 11 N s
206 -1.339370 9 C d -1 245 1.272554 11 N pz
161 -1.180947 7 N py 37 -1.166313 2 N s
Vector 252 Occ=0.000000D+00 E= 5.222735D+00
MO Center= -6.5D-01, -7.1D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.096867 7 N s 64 1.792294 3 O s
132 -1.741019 6 N s 68 -1.539163 3 O s
36 -1.029607 2 N pz 100 -0.947751 5 C pz
83 -0.896745 4 H s 265 -0.808937 12 H s
62 -0.789163 3 O py 115 0.768436 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.328894D+00
MO Center= -7.0D-03, -2.3D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.979694 9 C s 14 1.896082 1 O s
155 -1.620465 7 N s 10 -1.476701 1 O s
68 -1.482086 3 O s 37 -1.310239 2 N s
101 1.294915 5 C s 64 1.108312 3 O s
115 -1.072335 5 C d -1 174 1.071085 8 H s
Vector 254 Occ=0.000000D+00 E= 5.413680D+00
MO Center= 1.0D-01, 4.3D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.908656 7 N s 265 2.738285 12 H s
128 -2.536643 6 N s 174 -2.517512 8 H s
250 2.402426 11 N s 248 1.601828 11 N py
249 1.592628 11 N pz 14 1.529367 1 O s
103 1.407819 5 C py 172 -1.411226 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.554608D+00
MO Center= 2.5D-01, -4.2D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.670126 7 N s 246 4.612591 11 N s
132 -4.149997 6 N s 68 -2.134903 3 O s
161 -1.764924 7 N py 14 1.557386 1 O s
192 -1.503877 9 C s 155 -1.451584 7 N s
196 -1.433355 9 C s 265 -1.359535 12 H s
Vector 256 Occ=0.000000D+00 E= 5.602693D+00
MO Center= -1.9D-01, 8.0D-01, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.190559 6 N s 246 -1.736658 11 N s
103 -1.549430 5 C py 14 -1.177041 1 O s
159 -1.123713 7 N s 154 -1.079613 7 N pz
127 -1.011344 6 N pz 153 0.993641 7 N py
250 -0.966906 11 N s 130 -0.959457 6 N py
Vector 257 Occ=0.000000D+00 E= 5.776719D+00
MO Center= 6.7D-01, 2.3D-01, -1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -5.027880 10 O s 132 4.926464 6 N s
159 -4.917600 7 N s 192 3.795270 9 C s
196 2.795166 9 C s 191 -2.316572 9 C pz
41 -2.166099 2 N s 105 -2.035699 5 C s
195 -1.954309 9 C pz 218 -1.759516 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.839361D+00
MO Center= -7.5D-01, -4.7D-01, 1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.854689 10 O s 63 1.555702 3 O pz
41 -1.406072 2 N s 128 1.318727 6 N s
192 -1.267433 9 C s 34 -1.094802 2 N px
36 1.084192 2 N pz 37 -0.993428 2 N s
104 0.993116 5 C pz 191 0.992897 9 C pz
Vector 259 Occ=0.000000D+00 E= 5.860645D+00
MO Center= 1.5D-01, -8.0D-01, 1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.181370 10 O s 192 -2.129175 9 C s
105 1.941703 5 C s 104 1.913409 5 C pz
159 1.921048 7 N s 37 -1.741599 2 N s
41 -1.685659 2 N s 132 -1.664009 6 N s
196 -1.669609 9 C s 191 1.617723 9 C pz
Vector 260 Occ=0.000000D+00 E= 6.413804D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.880458 10 O d -2 228 0.527008 10 O d -1
232 -0.469252 10 O d -2 231 -0.460772 10 O d 2
101 0.313262 5 C s 233 -0.282750 10 O d -1
236 0.246522 10 O d 2 205 0.232714 9 C d -2
37 -0.181202 2 N s 105 0.172519 5 C s
Vector 261 Occ=0.000000D+00 E= 6.450061D+00
MO Center= -4.9D-01, -1.5D+00, 1.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.142994 5 C s 41 -1.832957 2 N s
37 -1.783888 2 N s 105 1.364083 5 C s
132 1.270793 6 N s 159 -1.171588 7 N s
103 -0.917543 5 C py 246 -0.917878 11 N s
40 0.893521 2 N pz 44 0.717074 2 N pz
Vector 262 Occ=0.000000D+00 E= 6.467743D+00
MO Center= -1.8D-01, -3.5D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.270910 5 C s 196 -1.185791 9 C s
195 0.960749 9 C pz 39 -0.840685 2 N py
219 0.828917 10 O s 76 -0.690538 3 O d 2
101 0.679409 5 C s 246 -0.612897 11 N s
108 -0.526500 5 C pz 223 0.515213 10 O s
Vector 263 Occ=0.000000D+00 E= 6.474046D+00
MO Center= 5.5D-01, -2.5D-02, -9.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.157744 9 C s 219 -0.966836 10 O s
195 -0.954659 9 C pz 155 0.907128 7 N s
105 -0.901044 5 C s 159 -0.860110 7 N s
231 0.701459 10 O d 2 246 0.691573 11 N s
128 -0.616807 6 N s 108 0.528765 5 C pz
Vector 264 Occ=0.000000D+00 E= 6.490569D+00
MO Center= 3.8D-02, -1.9D+00, 1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.065198 11 N s 246 0.946868 11 N s
195 -0.863430 9 C pz 19 0.756678 1 O d -1
155 0.753850 7 N s 192 -0.690806 9 C s
64 0.625505 3 O s 219 -0.614247 10 O s
39 -0.567597 2 N py 194 0.555285 9 C py
Vector 265 Occ=0.000000D+00 E= 6.502179D+00
MO Center= -1.3D+00, -4.0D-01, 2.0D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.989867 7 N s 132 -1.473917 6 N s
155 -1.179497 7 N s 128 1.158578 6 N s
37 -1.098917 2 N s 41 -1.002601 2 N s
73 0.875039 3 O d -1 105 0.832231 5 C s
101 0.773601 5 C s 131 -0.750839 6 N pz
Vector 266 Occ=0.000000D+00 E= 6.606924D+00
MO Center= -6.3D-01, -1.3D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.466012 1 O s 64 -1.081288 3 O s
39 0.968264 2 N py 159 0.971984 7 N s
246 -0.966241 11 N s 14 0.908286 1 O s
128 0.905258 6 N s 250 -0.889223 11 N s
11 -0.819447 1 O px 68 -0.779876 3 O s
Vector 267 Occ=0.000000D+00 E= 6.682243D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 4.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.852922 10 O d 0 234 -0.655211 10 O d 0
230 -0.623017 10 O d 1 220 -0.523749 10 O px
235 0.483936 10 O d 1 207 -0.437798 9 C d 0
231 -0.413823 10 O d 2 208 0.360122 9 C d 1
236 0.318927 10 O d 2 222 -0.292069 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.708539D+00
MO Center= -8.0D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.880673 3 O s 37 -1.651188 2 N s
10 1.623544 1 O s 159 -1.445466 7 N s
83 -1.141722 4 H s 40 -1.117320 2 N pz
275 -1.074521 13 H s 66 -1.017860 3 O py
11 -0.982539 1 O px 196 -0.898496 9 C s
Vector 269 Occ=0.000000D+00 E= 6.772345D+00
MO Center= -9.3D-01, -9.5D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.573779 3 O s 14 -2.285635 1 O s
64 2.107080 3 O s 39 -1.623820 2 N py
10 -1.530664 1 O s 43 -1.482388 2 N py
38 1.256215 2 N px 42 1.160616 2 N px
159 -1.024402 7 N s 103 0.933228 5 C py
Vector 270 Occ=0.000000D+00 E= 6.777836D+00
MO Center= -4.8D-01, -1.5D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.488171 2 N s 10 -1.845904 1 O s
64 -1.383545 3 O s 14 -1.115377 1 O s
196 1.008362 9 C s 192 0.990697 9 C s
246 -0.965346 11 N s 132 0.890194 6 N s
12 -0.767132 1 O py 104 -0.760134 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.857839D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.494909 9 C s 219 -2.544248 10 O s
132 2.101117 6 N s 159 -1.897991 7 N s
223 -1.672751 10 O s 222 -1.534859 10 O pz
196 1.120538 9 C s 250 -1.108488 11 N s
246 -1.016696 11 N s 230 0.850281 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.899531D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.316875 9 C d -1 221 1.069230 10 O py
228 -0.988498 10 O d -1 233 0.963715 10 O d -1
248 0.849252 11 N py 246 0.830105 11 N s
192 -0.641478 9 C s 205 -0.589876 9 C d -2
101 -0.524758 5 C s 250 0.513236 11 N s
Vector 273 Occ=0.000000D+00 E= 6.986980D+00
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.562838 1 O s 68 -2.410401 3 O s
12 1.729001 1 O py 43 1.701968 2 N py
39 1.580770 2 N py 275 1.541410 13 H s
67 1.443636 3 O pz 38 -1.206062 2 N px
42 -1.109340 2 N px 83 -1.101758 4 H s
Vector 274 Occ=0.000000D+00 E= 7.020140D+00
MO Center= -9.4D-01, -9.6D-01, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.546834 2 N s 83 -1.482017 4 H s
67 1.468861 3 O pz 68 -1.267150 3 O s
275 -1.055730 13 H s 12 -0.833426 1 O py
10 0.688882 1 O s 91 0.674748 4 H pz
23 0.670994 1 O d -2 18 -0.651383 1 O d -2
Vector 275 Occ=0.000000D+00 E= 2.352976D+01
MO Center= 1.2D-01, 3.2D-02, -1.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.049094 5 C s 92 -1.851902 5 C s
101 -1.715532 5 C s 246 1.240184 11 N s
192 -1.142155 9 C s 37 1.077931 2 N s
184 0.949894 9 C s 97 -0.877290 5 C s
183 -0.858579 9 C s 219 0.839508 10 O s
Vector 276 Occ=0.000000D+00 E= 2.373169D+01
MO Center= 7.0D-01, 5.1D-01, -1.4D+00, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.070125 9 C s 183 -1.855957 9 C s
219 1.775336 10 O s 192 -1.284723 9 C s
188 -1.077706 9 C s 196 1.074035 9 C s
105 -1.000781 5 C s 93 -0.960522 5 C s
195 0.959722 9 C pz 92 0.860776 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498816D+01
MO Center= -2.1D-01, 5.6D-01, 1.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.507690 5 C s 29 -1.368515 2 N s
147 -1.338781 7 N s 28 1.284633 2 N s
146 1.259881 7 N s 120 -1.123407 6 N s
119 1.057690 6 N s 128 -0.865829 6 N s
250 -0.818836 11 N s 192 0.739130 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516505D+01
MO Center= -2.5D-01, 2.3D-01, 3.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.700016 2 N s 28 1.587248 2 N s
147 1.393821 7 N s 146 -1.304717 7 N s
192 -0.647454 9 C s 250 0.630726 11 N s
104 0.573756 5 C pz 120 0.574709 6 N s
119 -0.538100 6 N s 37 -0.521488 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520530D+01
MO Center= 1.1D-01, 4.6D-01, -3.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.461267 11 N s 237 1.369111 11 N s
120 -1.301702 6 N s 119 1.217844 6 N s
147 0.988147 7 N s 146 -0.924045 7 N s
128 -0.827127 6 N s 103 0.697514 5 C py
29 0.688028 2 N s 159 -0.677436 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528581D+01
MO Center= 1.9D-01, 4.1D-01, -4.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.648152 11 N s 237 1.540414 11 N s
120 1.410417 6 N s 119 -1.316334 6 N s
246 -1.014290 11 N s 128 0.937825 6 N s
147 -0.741338 7 N s 146 0.691605 7 N s
195 0.672549 9 C pz 103 -0.607544 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952669D+01
MO Center= -5.3D-01, -1.5D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.153997 2 N s 2 1.863131 1 O s
1 -1.782059 1 O s 56 1.428992 3 O s
55 -1.367046 3 O s 14 -1.075292 1 O s
68 -0.849239 3 O s 10 0.719302 1 O s
64 0.541028 3 O s 108 -0.497038 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.955697D+01
MO Center= -8.7D-01, -1.0D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.855196 3 O s 55 1.773441 3 O s
2 1.433085 1 O s 1 -1.369699 1 O s
68 1.150001 3 O s 14 -0.902171 1 O s
64 -0.821598 3 O s 43 -0.683868 2 N py
10 0.666713 1 O s 132 0.542398 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967379D+01
MO Center= 1.3D+00, 8.3D-01, -2.7D+00, r^2= 3.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.343965 10 O s 210 2.239181 10 O s
195 -0.756429 9 C pz 219 -0.697831 10 O s
128 -0.522592 6 N s 223 -0.441452 10 O s
215 0.423897 10 O s 155 0.390217 7 N s
105 -0.385890 5 C s 193 0.377906 9 C px
center of mass
--------------
x = 0.08147794 y = 0.02047790 z = -0.13205986
moments of inertia (a.u.)
------------------
1733.402901965700 -118.752598278580 528.802528033155
-118.752598278580 1380.261332038186 494.629769557362
528.802528033155 494.629769557362 957.962408029311
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.527398 -2.509715 -2.509715 4.492031
1 0 1 0 -0.711841 -0.016027 -0.016027 -0.679786
1 0 0 1 1.215992 3.843293 3.843293 -6.470595
2 2 0 0 -30.644219 -93.787896 -93.787896 156.931574
2 1 1 0 3.571078 -29.279884 -29.279884 62.130845
2 1 0 1 -7.544228 133.979489 133.979489 -275.503206
2 0 2 0 -9.780335 -184.060664 -184.060664 358.340993
2 0 1 1 -12.835151 124.494703 124.494703 -261.824557
2 0 0 2 -14.610994 -289.588045 -289.588045 564.565097
Line search:
step= 1.00 grad=-1.4D-03 hess= 3.6D-04 energy= -522.557315 mode=downhill
new step= 1.90 predicted energy= -522.557610
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 13
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.03633361 -2.11262769 1.27583572
2 N 7.0000 -0.50943703 -0.86958244 1.18457608
3 O 8.0000 -1.41407561 -0.39270292 2.04047532
4 H 1.0000 -1.19156547 -0.71182966 2.94774390
5 C 6.0000 -0.03817166 -0.10255296 0.22824624
6 N 7.0000 -0.38297303 1.26207829 0.21555626
7 N 7.0000 0.09774765 1.71831190 -0.83221917
8 H 1.0000 -0.01178168 2.71687658 -1.07294125
9 C 6.0000 0.84666800 0.64935970 -1.68643983
10 O 8.0000 1.36532340 0.83369951 -2.70182262
11 N 7.0000 0.64900535 -0.46319117 -0.87036599
12 H 1.0000 0.99515736 -1.38954653 -1.10799128
13 H 1.0000 -0.71840602 -2.72327570 1.64092854
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.6012582273
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
4.2029325057 -1.2598190426 -6.6947021001
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3017.2
Time prior to 1st pass: 3017.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5560271016 -9.92D+02 6.34D-04 1.04D-02 3030.5
d= 0,ls=0.0,diis 2 -522.5575325701 -1.51D-03 9.88D-05 2.90D-04 3043.9
d= 0,ls=0.0,diis 3 -522.5574765133 5.61D-05 6.92D-05 8.31D-04 3057.2
d= 0,ls=0.0,diis 4 -522.5575582507 -8.17D-05 2.22D-05 7.20D-05 3070.5
d= 0,ls=0.0,diis 5 -522.5575650148 -6.76D-06 8.64D-06 1.77D-05 3083.8
d= 0,ls=0.0,diis 6 -522.5575668298 -1.81D-06 2.75D-06 9.91D-07 3098.4
d= 0,ls=0.0,diis 7 -522.5575669255 -9.57D-08 1.19D-06 1.40D-07 3112.5
Total DFT energy = -522.557566925527
One electron energy = -1616.458722867435
Coulomb energy = 689.406427603274
Exchange-Corr. energy = -65.106529888621
Nuclear repulsion energy = 469.601258227256
Numeric. integr. density = 65.999997322472
Total iterative time = 95.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963093D+01
MO Center= -3.6D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469647 1 O s
14 0.029975 1 O s 41 -0.027996 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962406D+01
MO Center= -1.4D+00, -3.9D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469653 3 O s
41 -0.030967 2 N s 68 0.030143 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953505D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551280 10 O s 211 0.469639 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495567D+01
MO Center= -5.1D-01, -8.7D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465562 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487110D+01
MO Center= 9.8D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485147D+01
MO Center= -3.8D-01, 1.3D+00, 2.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557317 6 N s 120 0.465688 6 N s
128 -0.031551 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479824D+01
MO Center= 6.5D-01, -4.6D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557355 11 N s 238 0.465523 11 N s
Vector 8 Occ=2.000000D+00 E=-1.074869D+01
MO Center= -3.8D-02, -1.0D-01, 2.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563004 5 C s 93 0.462920 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073068D+01
MO Center= 8.5D-01, 6.5D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563057 9 C s 184 0.462849 9 C s
219 -0.025383 10 O s
Vector 10 Occ=2.000000D+00 E=-1.637916D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362888 2 N s 6 0.283308 1 O s
60 0.266921 3 O s 41 0.241205 2 N s
10 0.219797 1 O s 64 0.201825 3 O s
37 0.170360 2 N s 14 -0.156012 1 O s
68 -0.143384 3 O s 29 -0.129960 2 N s
Vector 11 Occ=2.000000D+00 E=-1.563509D+00
MO Center= 3.9D-02, 1.0D+00, -4.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.324816 7 N s 124 0.312256 6 N s
128 0.178334 6 N s 155 0.172926 7 N s
97 0.137634 5 C s 188 0.136686 9 C s
242 0.130407 11 N s 246 0.125072 11 N s
147 -0.117714 7 N s 120 -0.113425 6 N s
Vector 12 Occ=2.000000D+00 E=-1.500558D+00
MO Center= -6.9D-01, -1.2D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.383505 3 O s 6 0.371173 1 O s
64 -0.323807 3 O s 10 0.316938 1 O s
68 0.181889 3 O s 14 -0.170366 1 O s
56 0.132267 3 O s 2 -0.128011 1 O s
43 -0.112657 2 N py 35 -0.111250 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487547D+00
MO Center= 1.0D+00, 7.7D-01, -2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.459491 10 O s 219 0.314949 10 O s
188 0.264347 9 C s 211 -0.159822 10 O s
124 -0.123441 6 N s 218 0.106832 10 O pz
184 -0.100456 9 C s 210 -0.100007 10 O s
191 -0.094118 9 C pz 187 -0.089895 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400992D+00
MO Center= 3.1D-01, -3.9D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.376932 11 N s 246 0.251866 11 N s
97 0.237585 5 C s 151 -0.200161 7 N s
238 -0.138122 11 N s 6 -0.113894 1 O s
124 -0.112402 6 N s 10 -0.099315 1 O s
215 -0.099050 10 O s 93 -0.088771 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321715D+00
MO Center= -2.0D-01, -4.6D-01, 5.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.256817 2 N s 242 -0.217775 11 N s
37 0.212301 2 N s 97 0.207368 5 C s
60 -0.197234 3 O s 246 -0.179829 11 N s
64 -0.171515 3 O s 6 -0.166054 1 O s
41 -0.143922 2 N s 10 -0.137372 1 O s
Vector 16 Occ=2.000000D+00 E=-1.210942D+00
MO Center= -6.7D-02, 8.2D-01, -1.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.311905 7 N s 155 0.267259 7 N s
124 -0.261170 6 N s 128 -0.251940 6 N s
33 0.186180 2 N s 37 0.139302 2 N s
99 -0.132533 5 C py 196 0.121083 9 C s
41 -0.120080 2 N s 6 -0.118889 1 O s
Vector 17 Occ=2.000000D+00 E=-1.104733D+00
MO Center= 2.3D-01, 3.5D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.360343 7 N s 132 -0.290767 6 N s
188 -0.223079 9 C s 196 -0.203978 9 C s
244 -0.155757 11 N py 105 0.144137 5 C s
154 0.138930 7 N pz 242 0.137206 11 N s
192 -0.131486 9 C s 126 0.123209 6 N py
Vector 18 Occ=2.000000D+00 E=-1.084377D+00
MO Center= -2.2D-01, -2.0D-01, 4.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.239113 5 C s 33 -0.170823 2 N s
63 0.155160 3 O pz 37 -0.138513 2 N s
245 0.137970 11 N pz 60 0.132875 3 O s
64 0.126213 3 O s 155 0.124100 7 N s
36 -0.121028 2 N pz 101 0.118597 5 C s
Vector 19 Occ=2.000000D+00 E=-1.068075D+00
MO Center= -3.0D-01, -1.0D+00, 9.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.238004 1 O py 35 -0.183872 2 N py
4 0.159206 1 O py 63 0.143563 3 O pz
12 0.140973 1 O py 34 0.129013 2 N px
31 -0.120123 2 N py 275 -0.117165 13 H s
153 -0.105105 7 N py 274 -0.105213 13 H s
Vector 20 Occ=2.000000D+00 E=-1.020100D+00
MO Center= -3.1D-02, -3.7D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.202641 11 N pz 100 0.196082 5 C pz
63 0.156639 3 O pz 34 0.154739 2 N px
188 0.154557 9 C s 241 -0.136376 11 N pz
96 0.133254 5 C pz 243 0.122693 11 N px
249 -0.107393 11 N pz 59 0.105218 3 O pz
Vector 21 Occ=2.000000D+00 E=-9.797091D-01
MO Center= -1.6D-01, 5.6D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184076 7 N py 36 0.174200 2 N pz
127 0.166538 6 N pz 99 0.164372 5 C py
126 -0.134122 6 N py 174 0.133437 8 H s
149 0.127923 7 N py 154 -0.122369 7 N pz
128 0.120544 6 N s 32 0.117253 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.531976D-01
MO Center= -2.7D-01, -2.0D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.160533 2 N py 98 0.149325 5 C px
36 0.138589 2 N pz 61 0.124176 3 O px
154 0.122350 7 N pz 125 0.121707 6 N px
34 0.114576 2 N px 40 0.106332 2 N pz
31 0.105180 2 N py 126 0.102479 6 N py
Vector 23 Occ=2.000000D+00 E=-9.401626D-01
MO Center= 5.5D-01, 3.5D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.254682 11 N py 153 0.203963 7 N py
190 -0.187160 9 C py 265 -0.185727 12 H s
240 0.173552 11 N py 159 0.159194 7 N s
149 0.136447 7 N py 264 -0.129924 12 H s
186 -0.127729 9 C py 132 -0.122506 6 N s
Vector 24 Occ=2.000000D+00 E=-9.092897D-01
MO Center= -1.0D-01, 3.5D-01, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187924 7 N px 125 0.141725 6 N px
61 -0.131994 3 O px 156 0.131504 7 N px
148 0.121518 7 N px 36 -0.118800 2 N pz
64 0.116576 3 O s 189 0.112221 9 C px
127 0.103874 6 N pz 243 0.098390 11 N px
Vector 25 Occ=2.000000D+00 E=-8.910623D-01
MO Center= -5.8D-01, -1.3D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.253176 1 O s 7 0.247615 1 O px
64 0.200769 3 O s 6 0.186873 1 O s
11 0.176713 1 O px 3 0.171841 1 O px
63 -0.171444 3 O pz 60 0.160695 3 O s
37 -0.153830 2 N s 62 0.151694 3 O py
Vector 26 Occ=2.000000D+00 E=-8.518293D-01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.437002 10 O s 215 0.294115 10 O s
218 -0.295319 10 O pz 188 -0.222874 9 C s
214 -0.213947 10 O pz 192 -0.183477 9 C s
191 0.163138 9 C pz 216 0.156455 10 O px
222 -0.152762 10 O pz 105 0.115309 5 C s
Vector 27 Occ=2.000000D+00 E=-8.187969D-01
MO Center= 6.1D-01, 7.4D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.197037 10 O px 189 0.180314 9 C px
125 -0.169755 6 N px 243 0.159316 11 N px
152 -0.148058 7 N px 220 0.148286 10 O px
212 0.132966 10 O px 129 -0.123718 6 N px
247 0.123020 11 N px 185 0.122216 9 C px
Vector 28 Occ=2.000000D+00 E=-8.060863D-01
MO Center= -5.5D-01, -8.4D-01, 1.2D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.211212 3 O py 64 0.198544 3 O s
9 0.193087 1 O pz 7 -0.172417 1 O px
10 -0.169475 1 O s 13 0.164366 1 O pz
66 0.163591 3 O py 61 -0.152965 3 O px
58 0.145683 3 O py 132 -0.144645 6 N s
Vector 29 Occ=2.000000D+00 E=-7.901307D-01
MO Center= -2.3D-01, 5.5D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.348547 6 N s 124 0.199883 6 N s
126 0.161538 6 N py 127 0.159867 6 N pz
61 0.158723 3 O px 217 0.156305 10 O py
101 -0.152161 5 C s 9 -0.141019 1 O pz
155 -0.133315 7 N s 125 -0.130538 6 N px
Vector 30 Occ=2.000000D+00 E=-7.771070D-01
MO Center= -3.0D-01, -7.7D-01, 8.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.244964 1 O pz 13 0.217102 1 O pz
62 -0.181704 3 O py 7 0.175556 1 O px
5 0.167862 1 O pz 66 -0.154736 3 O py
61 -0.145115 3 O px 11 0.142143 1 O px
128 0.140521 6 N s 105 0.131702 5 C s
Vector 31 Occ=2.000000D+00 E=-7.721873D-01
MO Center= -5.0D-02, 6.8D-03, -1.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.226631 3 O py 66 0.196412 3 O py
243 -0.170809 11 N px 58 0.156040 3 O py
98 -0.145710 5 C px 216 0.141643 10 O px
247 -0.140115 11 N px 220 0.110391 10 O px
239 -0.110343 11 N px 100 -0.105711 5 C pz
Vector 32 Occ=2.000000D+00 E=-7.002061D-01
MO Center= 8.7D-01, 8.9D-01, -1.8D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.352714 10 O py 221 0.284434 10 O py
213 0.242415 10 O py 128 -0.172595 6 N s
159 -0.152452 7 N s 41 0.147646 2 N s
127 -0.121064 6 N pz 154 0.113367 7 N pz
216 -0.105745 10 O px 153 0.095935 7 N py
Vector 33 Occ=2.000000D+00 E=-6.756719D-01
MO Center= 4.4D-02, -4.5D-01, 9.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.202422 11 N px 247 0.177184 11 N px
34 -0.174240 2 N px 38 -0.157042 2 N px
216 -0.157233 10 O px 9 0.149293 1 O pz
13 0.147848 1 O pz 239 0.133991 11 N px
36 -0.129646 2 N pz 61 0.128822 3 O px
Vector 34 Occ=0.000000D+00 E=-5.607893D-01
MO Center= -1.3D-01, 6.4D-01, -1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.237915 6 N px 156 -0.234490 7 N px
125 0.232578 6 N px 152 -0.223540 7 N px
34 -0.179465 2 N px 38 -0.173779 2 N px
121 0.153331 6 N px 148 -0.146072 7 N px
36 -0.136767 2 N pz 158 -0.135571 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.067258D-01
MO Center= -1.8D-02, 2.4D-01, 9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.418388 5 C px 98 0.308370 5 C px
129 -0.278459 6 N px 104 0.264118 5 C pz
125 -0.216613 6 N px 94 0.195421 5 C px
38 -0.182145 2 N px 156 0.181011 7 N px
100 0.176728 5 C pz 131 -0.168553 6 N pz
Vector 36 Occ=0.000000D+00 E=-3.632486D-01
MO Center= 8.2D-01, 4.9D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.494867 9 C px 189 0.325287 9 C px
195 0.293803 9 C pz 247 -0.265540 11 N px
220 -0.253707 10 O px 41 0.244847 2 N s
216 -0.212821 10 O px 102 0.208263 5 C px
185 0.207081 9 C px 191 0.191447 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.512640D-01
MO Center= -6.4D-01, -1.3D+00, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.155851 2 N s 37 0.586990 2 N s
68 -0.554809 3 O s 64 -0.428836 3 O s
10 -0.417509 1 O s 14 -0.409322 1 O s
132 -0.336016 6 N s 84 0.322885 4 H s
276 0.271578 13 H s 33 0.243439 2 N s
Vector 38 Occ=0.000000D+00 E=-3.432363D-01
MO Center= -4.7D-01, -8.2D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.686666 6 N s 68 0.611386 3 O s
14 -0.570362 1 O s 276 0.487903 13 H s
10 -0.402596 1 O s 128 0.359037 6 N s
64 0.353659 3 O s 84 -0.337774 4 H s
159 -0.336393 7 N s 41 -0.327332 2 N s
Vector 39 Occ=0.000000D+00 E=-3.248002D-01
MO Center= 3.1D-01, 3.0D-01, -6.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.708387 9 C s 132 -0.676119 6 N s
41 -0.638991 2 N s 155 -0.606543 7 N s
192 0.535711 9 C s 246 -0.527127 11 N s
37 -0.466525 2 N s 266 0.438402 12 H s
162 0.370033 7 N pz 175 0.341652 8 H s
Vector 40 Occ=0.000000D+00 E=-3.155941D-01
MO Center= -7.0D-01, -1.1D+00, 1.7D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.436372 2 N s 37 0.967178 2 N s
159 -0.805716 7 N s 105 -0.636896 5 C s
84 -0.531994 4 H s 44 -0.412943 2 N pz
276 -0.400238 13 H s 134 0.389387 6 N py
33 0.358786 2 N s 16 -0.335116 1 O py
Vector 41 Occ=0.000000D+00 E=-2.906524D-01
MO Center= -4.0D-02, 9.9D-01, -3.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.951096 5 C s 175 -0.675714 8 H s
192 -0.479133 9 C s 159 0.441093 7 N s
155 0.407738 7 N s 132 -0.359724 6 N s
41 0.353599 2 N s 84 -0.345704 4 H s
223 -0.296679 10 O s 44 -0.291170 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.838129D-01
MO Center= 2.1D-01, 1.7D-01, -2.8D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.654422 9 C s 266 -0.607650 12 H s
105 0.541525 5 C s 159 -0.517767 7 N s
132 0.472622 6 N s 276 -0.434741 13 H s
108 0.423808 5 C pz 192 -0.399486 9 C s
101 -0.336045 5 C s 135 -0.334293 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.564027D-01
MO Center= -1.6D-01, -1.1D+00, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.615010 6 N s 159 -1.081659 7 N s
196 -0.900992 9 C s 84 0.759239 4 H s
276 -0.675677 13 H s 14 0.601686 1 O s
162 -0.575019 7 N pz 266 0.551547 12 H s
68 -0.539527 3 O s 250 -0.494438 11 N s
Vector 44 Occ=0.000000D+00 E=-2.440369D-01
MO Center= 1.2D-01, 1.1D-01, -5.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.700529 9 C s 105 -1.027995 5 C s
108 0.880033 5 C pz 192 0.758614 9 C s
250 0.536340 11 N s 253 0.486168 11 N pz
199 0.449797 9 C pz 162 0.364098 7 N pz
132 -0.361611 6 N s 41 -0.325840 2 N s
Vector 45 Occ=0.000000D+00 E=-2.369969D-01
MO Center= 1.4D-01, 5.4D-01, 3.9D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.233373 9 C s 105 -0.909027 5 C s
68 -0.816716 3 O s 192 0.787790 9 C s
84 0.712281 4 H s 14 0.706798 1 O s
276 -0.615502 13 H s 108 -0.548777 5 C pz
107 -0.514037 5 C py 132 0.420349 6 N s
Vector 46 Occ=0.000000D+00 E=-2.298824D-01
MO Center= 5.1D-01, 1.6D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.597932 5 C pz 41 1.466911 2 N s
159 1.304713 7 N s 106 1.072870 5 C px
276 0.832385 13 H s 196 -0.806085 9 C s
107 0.798356 5 C py 14 -0.703063 1 O s
199 -0.671829 9 C pz 135 0.530903 6 N pz
Vector 47 Occ=0.000000D+00 E=-2.126361D-01
MO Center= -3.0D-02, -4.6D-02, -1.5D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.233808 6 N s 41 2.044915 2 N s
107 1.866382 5 C py 159 1.444750 7 N s
14 -1.116960 1 O s 101 0.942562 5 C s
196 -0.883309 9 C s 108 -0.681053 5 C pz
42 0.493317 2 N px 162 0.443868 7 N pz
Vector 48 Occ=0.000000D+00 E=-1.895947D-01
MO Center= 6.0D-02, 3.4D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.332278 6 N s 159 -3.166924 7 N s
135 -1.109609 6 N pz 162 -1.040532 7 N pz
107 -0.727952 5 C py 106 0.693004 5 C px
197 -0.629285 9 C px 84 0.527985 4 H s
71 -0.472650 3 O pz 161 0.429937 7 N py
Vector 49 Occ=0.000000D+00 E=-1.876040D-01
MO Center= -3.2D-01, 1.8D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.276883 6 N s 159 -7.248011 7 N s
162 -2.178972 7 N pz 135 -2.146525 6 N pz
107 -1.387061 5 C py 161 1.290079 7 N py
105 1.265871 5 C s 133 1.244031 6 N px
160 1.239653 7 N px 253 -1.179468 11 N pz
Vector 50 Occ=0.000000D+00 E=-1.799387D-01
MO Center= 2.7D-02, -4.8D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.253084 9 C s 105 -1.968203 5 C s
132 -1.910293 6 N s 159 1.419327 7 N s
41 -1.203447 2 N s 162 1.007890 7 N pz
276 -1.001412 13 H s 42 0.993236 2 N px
14 0.952702 1 O s 251 -0.901558 11 N px
Vector 51 Occ=0.000000D+00 E=-1.742231D-01
MO Center= 1.1D-01, 6.4D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.906518 5 C pz 68 1.934646 3 O s
41 -1.909760 2 N s 250 1.862676 11 N s
84 -1.366640 4 H s 105 -1.056209 5 C s
196 1.042856 9 C s 106 -0.991139 5 C px
159 -0.947583 7 N s 134 0.856934 6 N py
Vector 52 Occ=0.000000D+00 E=-1.598126D-01
MO Center= 4.2D-02, -1.1D+00, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.832160 9 C s 14 -1.638697 1 O s
276 1.437058 13 H s 101 -1.041723 5 C s
198 -1.042756 9 C py 134 -0.983468 6 N py
277 -0.949614 13 H s 250 -0.854076 11 N s
43 -0.807504 2 N py 42 -0.802381 2 N px
Vector 53 Occ=0.000000D+00 E=-1.560296D-01
MO Center= 9.6D-01, -3.1D-01, -1.3D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.906309 2 N s 196 -2.403521 9 C s
252 -1.859769 11 N py 108 -1.571875 5 C pz
198 1.489826 9 C py 159 1.467058 7 N s
107 1.096557 5 C py 106 1.019427 5 C px
161 -0.939006 7 N py 14 -0.901904 1 O s
Vector 54 Occ=0.000000D+00 E=-1.516132D-01
MO Center= -1.9D-01, 5.4D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.362480 7 N s 108 -3.678113 5 C pz
196 -3.682199 9 C s 41 3.460997 2 N s
106 2.714639 5 C px 132 -2.633177 6 N s
135 1.991178 6 N pz 68 -1.227824 3 O s
162 1.182593 7 N pz 198 -1.162322 9 C py
Vector 55 Occ=0.000000D+00 E=-1.498927D-01
MO Center= -7.0D-01, -2.8D-01, 1.8D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.528706 7 N s 41 2.955001 2 N s
132 -2.660231 6 N s 68 -2.158460 3 O s
44 2.008905 2 N pz 85 -1.462306 4 H s
43 -1.219249 2 N py 162 1.192507 7 N pz
14 -1.100960 1 O s 84 1.088713 4 H s
Vector 56 Occ=0.000000D+00 E=-1.244653D-01
MO Center= -5.2D-01, -9.4D-02, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.856580 6 N s 107 2.602697 5 C py
161 2.002952 7 N py 159 -1.826584 7 N s
134 -1.487211 6 N py 176 -1.418940 8 H s
277 1.409966 13 H s 68 -1.333787 3 O s
196 -1.222286 9 C s 41 1.193869 2 N s
Vector 57 Occ=0.000000D+00 E=-1.225387D-01
MO Center= -5.1D-02, -5.6D-01, 6.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.818748 5 C s 159 2.909951 7 N s
132 -2.349138 6 N s 250 -2.283952 11 N s
41 -2.000534 2 N s 267 -1.924492 12 H s
162 1.459890 7 N pz 108 -1.332946 5 C pz
176 1.205902 8 H s 199 -1.199669 9 C pz
Vector 58 Occ=0.000000D+00 E=-1.171744D-01
MO Center= 5.9D-01, -7.4D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.854407 9 C s 132 3.070705 6 N s
159 -2.961681 7 N s 267 -2.674054 12 H s
105 -2.587557 5 C s 199 2.014592 9 C pz
42 1.847057 2 N px 68 1.761897 3 O s
252 -1.642353 11 N py 41 -1.592785 2 N s
Vector 59 Occ=0.000000D+00 E=-1.145479D-01
MO Center= -7.9D-01, 5.3D-01, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.103358 11 N s 159 2.968375 7 N s
132 -2.458893 6 N s 160 -1.827672 7 N px
107 -1.473517 5 C py 176 1.394598 8 H s
43 1.299231 2 N py 267 -1.196560 12 H s
196 1.150601 9 C s 14 1.097106 1 O s
Vector 60 Occ=0.000000D+00 E=-1.069199D-01
MO Center= 4.2D-01, 5.2D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.714900 9 C s 105 -7.909704 5 C s
108 6.849695 5 C pz 199 4.752073 9 C pz
41 -4.025688 2 N s 132 3.725737 6 N s
106 -3.256390 5 C px 159 -3.121975 7 N s
197 -2.120863 9 C px 107 -2.108481 5 C py
Vector 61 Occ=0.000000D+00 E=-1.025606D-01
MO Center= 1.5D-01, 1.2D+00, -9.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.213951 5 C s 132 -5.958349 6 N s
159 5.624464 7 N s 108 -2.853977 5 C pz
196 -2.810060 9 C s 199 -2.606106 9 C pz
106 2.004599 5 C px 176 -1.948007 8 H s
135 1.745917 6 N pz 68 -1.493536 3 O s
Vector 62 Occ=0.000000D+00 E=-9.847006D-02
MO Center= 5.4D-02, -3.4D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.896601 9 C s 43 4.449229 2 N py
107 -4.063092 5 C py 105 -3.341528 5 C s
14 3.293880 1 O s 42 -2.467885 2 N px
267 -2.422290 12 H s 159 -2.405108 7 N s
41 -2.355443 2 N s 108 2.340801 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.236969D-02
MO Center= -1.6D-01, 3.5D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.518782 5 C s 196 -6.812825 9 C s
159 -6.393584 7 N s 132 4.736200 6 N s
135 -3.735393 6 N pz 162 -2.735635 7 N pz
250 -2.581738 11 N s 107 2.551528 5 C py
176 2.408854 8 H s 134 2.219687 6 N py
Vector 64 Occ=0.000000D+00 E=-8.054532D-02
MO Center= -3.0D-01, -1.6D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.096430 9 C s 108 6.292129 5 C pz
107 -5.519778 5 C py 41 -4.795512 2 N s
105 -3.947439 5 C s 159 -3.565359 7 N s
250 -3.094520 11 N s 106 -2.891388 5 C px
252 2.757738 11 N py 44 -2.575472 2 N pz
Vector 65 Occ=0.000000D+00 E=-7.130301D-02
MO Center= 5.3D-01, 4.8D-02, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.600469 5 C px 14 2.104826 1 O s
133 -1.887157 6 N px 68 -1.801076 3 O s
251 -1.808321 11 N px 42 -1.768835 2 N px
108 1.757320 5 C pz 253 -1.675113 11 N pz
43 1.573439 2 N py 132 -1.443951 6 N s
Vector 66 Occ=0.000000D+00 E=-6.349151D-02
MO Center= -1.7D-01, -1.1D+00, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.515582 7 N s 41 6.070973 2 N s
105 -5.825235 5 C s 43 -2.776237 2 N py
16 -2.041005 1 O py 276 -2.012618 13 H s
44 -1.900659 2 N pz 198 -1.867323 9 C py
14 -1.711914 1 O s 267 -1.615776 12 H s
Vector 67 Occ=0.000000D+00 E=-5.626852D-02
MO Center= -9.2D-02, 4.8D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.519757 7 N s 132 -8.670558 6 N s
105 -4.115954 5 C s 41 3.608304 2 N s
43 3.365936 2 N py 162 3.110325 7 N pz
135 3.003952 6 N pz 107 -2.863642 5 C py
71 2.427372 3 O pz 84 -2.314329 4 H s
Vector 68 Occ=0.000000D+00 E=-5.306391D-02
MO Center= 1.7D-01, -5.5D-01, 6.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.175648 2 N s 196 -6.135659 9 C s
105 -5.985997 5 C s 250 5.322314 11 N s
159 2.709736 7 N s 101 -2.625684 5 C s
68 -2.108767 3 O s 108 -1.824369 5 C pz
133 -1.633553 6 N px 267 1.636531 12 H s
Vector 69 Occ=0.000000D+00 E=-4.837614D-02
MO Center= 1.3D-02, -2.9D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.977136 9 C s 132 -4.842593 6 N s
250 -4.610465 11 N s 159 4.119303 7 N s
253 2.850719 11 N pz 107 2.329069 5 C py
134 -2.192849 6 N py 252 -2.169709 11 N py
44 2.144648 2 N pz 198 -2.150416 9 C py
Vector 70 Occ=0.000000D+00 E=-4.038632D-02
MO Center= 7.2D-02, -3.5D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.514771 5 C s 41 -6.197951 2 N s
196 -4.809329 9 C s 159 3.548118 7 N s
161 3.091832 7 N py 68 2.656761 3 O s
267 -2.648245 12 H s 276 2.487218 13 H s
175 -2.288164 8 H s 106 2.257414 5 C px
Vector 71 Occ=0.000000D+00 E=-3.695928D-02
MO Center= -4.9D-02, -3.3D-01, -2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.382103 5 C s 196 -12.404521 9 C s
159 9.192553 7 N s 253 -5.245902 11 N pz
108 -5.056444 5 C pz 41 -4.707606 2 N s
132 -4.114747 6 N s 42 4.094262 2 N px
43 -4.097921 2 N py 135 3.689052 6 N pz
Vector 72 Occ=0.000000D+00 E=-2.710439D-02
MO Center= -3.6D-01, -8.7D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.108511 7 N s 132 -7.508227 6 N s
44 -4.404353 2 N pz 250 -4.161348 11 N s
105 -3.589183 5 C s 196 3.184992 9 C s
135 2.920597 6 N pz 14 -2.108895 1 O s
43 -2.095225 2 N py 134 -1.923880 6 N py
Vector 73 Occ=0.000000D+00 E=-2.126656D-02
MO Center= 3.7D-02, 1.7D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.699688 2 N s 108 -5.635800 5 C pz
132 -5.162038 6 N s 105 -4.979852 5 C s
250 -4.910538 11 N s 107 4.781231 5 C py
44 -4.106652 2 N pz 252 -3.705628 11 N py
43 3.259494 2 N py 198 2.936694 9 C py
Vector 74 Occ=0.000000D+00 E=-1.213449D-02
MO Center= -8.0D-01, -5.7D-03, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.589471 11 N s 108 9.427320 5 C pz
41 -9.090601 2 N s 196 8.340250 9 C s
159 -7.012791 7 N s 105 -6.193777 5 C s
132 5.974682 6 N s 135 -5.881346 6 N pz
14 5.344067 1 O s 106 -4.612575 5 C px
Vector 75 Occ=0.000000D+00 E=-7.711960D-03
MO Center= 5.6D-01, 4.8D-01, -9.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.059563 6 N s 250 -9.278980 11 N s
162 -5.853441 7 N pz 198 -5.435346 9 C py
41 -4.605210 2 N s 159 -4.427933 7 N s
252 3.734748 11 N py 107 -3.650495 5 C py
266 3.459862 12 H s 161 3.419747 7 N py
Vector 76 Occ=0.000000D+00 E= 1.058711D-02
MO Center= 2.6D-01, 3.7D-01, 4.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -9.952652 5 C pz 105 9.754816 5 C s
250 -9.782819 11 N s 159 7.474775 7 N s
43 7.157007 2 N py 68 -6.950985 3 O s
196 -6.970312 9 C s 106 6.911962 5 C px
14 6.229023 1 O s 42 -6.229163 2 N px
Vector 77 Occ=0.000000D+00 E= 1.446134D-02
MO Center= -2.4D-01, 2.6D-01, 4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.589582 2 N s 196 -8.572870 9 C s
132 -8.405228 6 N s 107 7.830639 5 C py
105 7.123767 5 C s 159 3.678706 7 N s
108 -3.570782 5 C pz 14 -3.491015 1 O s
84 -3.400334 4 H s 71 3.138051 3 O pz
Vector 78 Occ=0.000000D+00 E= 3.010387D-02
MO Center= 3.7D-02, 5.5D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 22.166187 9 C s 132 21.260554 6 N s
105 -16.490916 5 C s 41 -15.873211 2 N s
108 14.378802 5 C pz 159 -13.449301 7 N s
107 -8.099935 5 C py 135 -4.568498 6 N pz
106 -4.050553 5 C px 14 3.899029 1 O s
Vector 79 Occ=0.000000D+00 E= 4.045868D-02
MO Center= 8.2D-01, 7.2D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.719095 6 N s 159 -14.951728 7 N s
106 -4.023139 5 C px 196 3.611973 9 C s
135 -3.383571 6 N pz 162 -3.331005 7 N pz
41 -3.051018 2 N s 43 -2.593383 2 N py
68 2.586245 3 O s 133 2.462053 6 N px
Vector 80 Occ=0.000000D+00 E= 4.578779D-02
MO Center= 1.4D-02, 4.1D-01, -3.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 4.758789 6 N py 266 4.347614 12 H s
159 -4.257726 7 N s 43 4.140132 2 N py
252 4.159627 11 N py 107 -3.677119 5 C py
250 -3.317136 11 N s 192 -2.393698 9 C s
161 -2.344314 7 N py 132 2.331371 6 N s
Vector 81 Occ=0.000000D+00 E= 5.270184D-02
MO Center= -7.6D-02, -8.0D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.508414 7 N s 132 34.549966 6 N s
41 22.786375 2 N s 196 -10.563990 9 C s
135 -10.418552 6 N pz 162 -10.153526 7 N pz
108 -10.032262 5 C pz 14 -7.932852 1 O s
68 -6.984267 3 O s 44 6.561185 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.527649D-02
MO Center= 4.1D-01, 1.0D+00, -1.2D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.877075 6 N s 41 7.862586 2 N s
162 -6.961201 7 N pz 159 -6.573721 7 N s
223 -6.521049 10 O s 134 5.771655 6 N py
105 4.998000 5 C s 196 -4.995430 9 C s
43 4.536418 2 N py 160 3.984659 7 N px
Vector 83 Occ=0.000000D+00 E= 8.244286D-02
MO Center= 4.5D-01, 6.3D-01, -6.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.491862 7 N s 132 -27.870285 6 N s
161 -11.204479 7 N py 135 8.134958 6 N pz
162 7.882773 7 N pz 252 -5.410456 11 N py
44 -5.125370 2 N pz 250 -5.050345 11 N s
107 -4.341298 5 C py 196 4.320862 9 C s
Vector 84 Occ=0.000000D+00 E= 8.612116D-02
MO Center= 5.6D-01, 5.8D-01, -8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.674271 7 N s 132 -21.707993 6 N s
43 -10.966242 2 N py 134 -10.762170 6 N py
14 -10.278948 1 O s 135 10.010858 6 N pz
250 8.544014 11 N s 162 8.065361 7 N pz
161 7.278051 7 N py 160 -6.504940 7 N px
Vector 85 Occ=0.000000D+00 E= 8.889801D-02
MO Center= 1.3D+00, 8.3D-01, -2.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 31.828934 5 C s 196 -30.225661 9 C s
132 -25.860331 6 N s 159 23.605010 7 N s
108 -13.157991 5 C pz 199 -13.015082 9 C pz
106 6.433891 5 C px 197 6.121586 9 C px
14 5.610262 1 O s 162 5.615516 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.302897D-02
MO Center= 6.5D-01, 2.9D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.430408 7 N s 132 -8.023684 6 N s
252 -7.884111 11 N py 266 -5.406709 12 H s
250 -5.192374 11 N s 198 -4.676770 9 C py
161 -4.353716 7 N py 41 -3.853249 2 N s
267 -3.628538 12 H s 105 3.042293 5 C s
Vector 87 Occ=0.000000D+00 E= 1.117969D-01
MO Center= -3.4D-01, -1.0D+00, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.546580 2 N s 159 18.790102 7 N s
132 -18.167988 6 N s 14 -14.436256 1 O s
68 -12.486078 3 O s 196 -9.799694 9 C s
108 -7.282481 5 C pz 135 6.183106 6 N pz
43 -6.017469 2 N py 44 6.041666 2 N pz
Vector 88 Occ=0.000000D+00 E= 1.164491D-01
MO Center= 2.4D-01, 2.2D-01, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.218147 9 C s 68 9.802377 3 O s
159 -9.261585 7 N s 132 9.148389 6 N s
105 -8.475780 5 C s 41 -7.341808 2 N s
108 6.129422 5 C pz 44 -5.979309 2 N pz
42 3.939648 2 N px 106 -3.934293 5 C px
Vector 89 Occ=0.000000D+00 E= 1.571951D-01
MO Center= 1.4D-01, 6.6D-02, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.872319 7 N s 14 -8.665778 1 O s
132 -8.346613 6 N s 196 -8.327843 9 C s
68 8.048997 3 O s 105 6.369302 5 C s
223 6.105412 10 O s 43 -5.098315 2 N py
175 -4.540060 8 H s 42 4.455848 2 N px
Vector 90 Occ=0.000000D+00 E= 1.739511D-01
MO Center= -4.8D-01, -3.6D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.096993 7 N s 132 -35.541936 6 N s
68 -14.483337 3 O s 135 11.903302 6 N pz
14 10.726405 1 O s 162 8.452877 7 N pz
43 8.302039 2 N py 196 -7.436704 9 C s
134 -5.534304 6 N py 133 -5.488931 6 N px
Vector 91 Occ=0.000000D+00 E= 2.014131D-01
MO Center= -4.7D-01, -1.4D+00, 1.6D+00, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.642312 6 N s 159 -10.636039 7 N s
43 -10.222705 2 N py 14 -9.732205 1 O s
68 9.510865 3 O s 42 5.926174 2 N px
276 -4.468556 13 H s 16 -3.642931 1 O py
135 -3.391194 6 N pz 107 2.933428 5 C py
Vector 92 Occ=0.000000D+00 E= 2.223215D-01
MO Center= -7.7D-01, -1.0D+00, 1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.233444 7 N s 132 -13.511206 6 N s
41 13.232586 2 N s 196 -12.371906 9 C s
108 -9.293486 5 C pz 105 8.448638 5 C s
44 7.616499 2 N pz 68 -6.857333 3 O s
135 6.050473 6 N pz 134 -4.978466 6 N py
Vector 93 Occ=0.000000D+00 E= 2.420511D-01
MO Center= 1.5D-01, -1.6D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.971849 6 N s 159 -11.468514 7 N s
68 9.764624 3 O s 14 -8.017312 1 O s
42 6.518402 2 N px 43 -5.864767 2 N py
196 5.098078 9 C s 41 -4.952899 2 N s
105 -4.535980 5 C s 106 -4.506007 5 C px
Vector 94 Occ=0.000000D+00 E= 2.544268D-01
MO Center= 8.5D-02, -7.7D-01, 9.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.159715 11 N s 105 -8.129819 5 C s
14 7.878548 1 O s 68 -6.382554 3 O s
196 6.003712 9 C s 252 -6.031352 11 N py
266 -5.779540 12 H s 43 5.697438 2 N py
253 5.038061 11 N pz 103 4.674528 5 C py
Vector 95 Occ=0.000000D+00 E= 2.694287D-01
MO Center= 3.0D-02, 5.3D-01, -2.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.221991 6 N s 159 -9.677531 7 N s
250 8.059755 11 N s 41 -6.932472 2 N s
14 5.982145 1 O s 135 -5.201906 6 N pz
175 -4.101557 8 H s 42 -3.537909 2 N px
161 3.169883 7 N py 108 3.027066 5 C pz
Vector 96 Occ=0.000000D+00 E= 2.750021D-01
MO Center= 5.7D-01, 3.6D-01, -1.0D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.489374 7 N s 132 -3.481612 6 N s
250 -3.495649 11 N s 196 3.070724 9 C s
175 -2.826301 8 H s 161 2.679163 7 N py
266 2.563758 12 H s 276 -1.956666 13 H s
253 1.797353 11 N pz 134 -1.705938 6 N py
Vector 97 Occ=0.000000D+00 E= 2.792447D-01
MO Center= -1.4D-01, -4.8D-02, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.044228 6 N s 159 -5.243563 7 N s
250 5.102098 11 N s 68 -4.580657 3 O s
42 -3.932282 2 N px 14 3.763981 1 O s
43 3.152857 2 N py 135 -3.066167 6 N pz
104 2.467865 5 C pz 196 -2.244839 9 C s
Vector 98 Occ=0.000000D+00 E= 2.878308D-01
MO Center= 4.2D-01, 6.2D-01, -8.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.449459 11 N s 161 -7.652506 7 N py
175 7.650074 8 H s 266 -6.528180 12 H s
105 -4.436654 5 C s 252 -4.065090 11 N py
132 -3.583963 6 N s 162 3.377320 7 N pz
14 -3.133558 1 O s 198 3.085716 9 C py
Vector 99 Occ=0.000000D+00 E= 3.024299D-01
MO Center= 4.2D-01, -1.1D-01, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.279772 1 O s 43 5.660315 2 N py
42 -4.174342 2 N px 68 -4.177632 3 O s
105 3.234295 5 C s 196 -2.824729 9 C s
106 2.142758 5 C px 175 -2.062342 8 H s
101 -1.817023 5 C s 161 1.711654 7 N py
Vector 100 Occ=0.000000D+00 E= 3.154015D-01
MO Center= -1.1D-01, -1.2D-01, 2.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.491761 5 C s 104 5.842943 5 C pz
68 -5.389033 3 O s 250 4.894585 11 N s
37 -4.729871 2 N s 108 4.599847 5 C pz
41 -4.173071 2 N s 44 3.864818 2 N pz
134 3.557825 6 N py 252 3.520886 11 N py
Vector 101 Occ=0.000000D+00 E= 3.297838D-01
MO Center= 5.4D-02, 2.0D-01, -3.9D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.726312 7 N s 105 9.070471 5 C s
196 -5.691000 9 C s 41 -5.260273 2 N s
134 3.966683 6 N py 135 -3.541140 6 N pz
14 3.504450 1 O s 250 3.098598 11 N s
104 2.914223 5 C pz 103 2.535525 5 C py
Vector 102 Occ=0.000000D+00 E= 3.430431D-01
MO Center= 2.0D-01, 1.2D+00, -9.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.237834 2 N s 101 2.182222 5 C s
68 -1.698478 3 O s 162 1.599041 7 N pz
14 -1.364795 1 O s 253 -1.371179 11 N pz
103 -1.348474 5 C py 194 1.282729 9 C py
266 -1.280032 12 H s 134 -1.234100 6 N py
Vector 103 Occ=0.000000D+00 E= 3.487231D-01
MO Center= 1.9D-01, -1.6D-02, -3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.961565 7 N s 132 -9.496443 6 N s
250 -6.487338 11 N s 41 -6.344294 2 N s
101 -6.282819 5 C s 68 5.001580 3 O s
194 -4.688370 9 C py 135 4.181665 6 N pz
253 3.333023 11 N pz 14 3.286036 1 O s
Vector 104 Occ=0.000000D+00 E= 3.674885D-01
MO Center= -5.1D-02, -3.1D-01, 1.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -8.986846 2 N s 14 8.766698 1 O s
43 6.134045 2 N py 132 -5.834366 6 N s
250 4.955962 11 N s 159 4.549067 7 N s
195 -4.079845 9 C pz 252 3.202255 11 N py
105 -3.048726 5 C s 104 -3.030562 5 C pz
Vector 105 Occ=0.000000D+00 E= 3.788833D-01
MO Center= 2.4D-01, 5.3D-01, -1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.596514 2 N s 196 -7.118755 9 C s
108 -5.121485 5 C pz 192 4.917380 9 C s
14 -4.793045 1 O s 68 -4.429705 3 O s
107 3.781261 5 C py 162 -3.149949 7 N pz
194 -3.048042 9 C py 159 2.977960 7 N s
Vector 106 Occ=0.000000D+00 E= 3.877063D-01
MO Center= -2.1D-01, 5.6D-01, 8.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.668716 11 N s 68 4.248560 3 O s
41 -4.175698 2 N s 43 -3.198253 2 N py
107 3.046394 5 C py 44 -3.013953 2 N pz
105 -2.915493 5 C s 108 2.893673 5 C pz
128 -2.686112 6 N s 159 -2.692589 7 N s
Vector 107 Occ=0.000000D+00 E= 4.145615D-01
MO Center= 1.3D-02, 6.8D-02, -3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 16.207336 5 C s 196 -10.389726 9 C s
101 8.960540 5 C s 108 -6.923187 5 C pz
41 -6.682652 2 N s 223 5.830402 10 O s
250 -5.656727 11 N s 132 -5.620410 6 N s
159 5.334987 7 N s 195 4.582478 9 C pz
Vector 108 Occ=0.000000D+00 E= 4.264262D-01
MO Center= 4.8D-01, 2.8D-02, -1.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.703453 2 N s 105 9.903777 5 C s
101 8.833684 5 C s 196 -8.489281 9 C s
108 -8.019160 5 C pz 250 -6.634203 11 N s
68 -6.012179 3 O s 132 -5.914594 6 N s
252 -5.497887 11 N py 246 -4.515059 11 N s
Vector 109 Occ=0.000000D+00 E= 4.358577D-01
MO Center= -2.2D-01, 2.5D-01, 5.5D-04, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 17.309232 2 N s 159 -9.685791 7 N s
105 -6.741508 5 C s 161 -5.880770 7 N py
252 -5.799832 11 N py 134 5.382850 6 N py
175 5.356769 8 H s 104 -5.223597 5 C pz
135 -4.845079 6 N pz 155 4.381599 7 N s
Vector 110 Occ=0.000000D+00 E= 4.560008D-01
MO Center= -2.1D-01, 6.6D-01, 9.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.751493 5 C s 41 -3.161132 2 N s
192 3.120465 9 C s 43 -2.884799 2 N py
159 2.897256 7 N s 135 2.753281 6 N pz
223 -2.710490 10 O s 132 -2.628489 6 N s
42 2.614729 2 N px 105 2.296775 5 C s
Vector 111 Occ=0.000000D+00 E= 4.596508D-01
MO Center= -1.0D-01, 1.1D-01, 4.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.033765 10 O s 196 -6.728360 9 C s
192 -6.297492 9 C s 105 4.585581 5 C s
68 -4.411690 3 O s 101 -4.425416 5 C s
108 -4.221805 5 C pz 132 4.220662 6 N s
195 4.150601 9 C pz 43 4.076394 2 N py
Vector 112 Occ=0.000000D+00 E= 4.787106D-01
MO Center= 1.9D-01, -5.4D-01, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.346874 9 C s 101 7.734456 5 C s
250 -6.026146 11 N s 196 5.599448 9 C s
252 -5.131867 11 N py 223 -4.768449 10 O s
132 -4.411602 6 N s 161 -3.204746 7 N py
219 -2.992190 10 O s 195 -2.956776 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.899839D-01
MO Center= 2.2D-01, 1.6D-01, -1.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.695133 6 N s 159 -8.304215 7 N s
41 -7.701930 2 N s 192 -4.722979 9 C s
103 -4.150013 5 C py 250 3.376655 11 N s
105 -3.069632 5 C s 108 2.750078 5 C pz
135 -2.693064 6 N pz 196 2.698669 9 C s
Vector 114 Occ=0.000000D+00 E= 4.943130D-01
MO Center= -7.8D-02, -1.1D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.144561 6 N s 159 -10.454304 7 N s
41 -9.589705 2 N s 135 -5.257602 6 N pz
103 -4.846590 5 C py 162 -3.611406 7 N pz
196 3.371982 9 C s 108 3.132096 5 C pz
252 -3.062264 11 N py 44 2.928297 2 N pz
Vector 115 Occ=0.000000D+00 E= 5.071864D-01
MO Center= -8.4D-01, -1.7D-01, 1.6D+00, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.265715 7 N s 132 22.387688 6 N s
105 -7.578133 5 C s 135 -6.704856 6 N pz
196 6.586031 9 C s 192 6.022241 9 C s
41 5.740268 2 N s 162 -5.335559 7 N pz
223 -4.742141 10 O s 161 3.538374 7 N py
Vector 116 Occ=0.000000D+00 E= 5.202045D-01
MO Center= 9.4D-02, 1.1D+00, -6.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.884549 6 N s 223 -6.449657 10 O s
159 -5.038316 7 N s 250 4.833483 11 N s
195 -4.776136 9 C pz 162 -3.798413 7 N pz
157 -3.326016 7 N py 134 3.286697 6 N py
158 3.191135 7 N pz 194 2.749384 9 C py
Vector 117 Occ=0.000000D+00 E= 5.398906D-01
MO Center= 2.7D-01, -6.8D-02, -5.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.950695 7 N s 132 -11.104951 6 N s
192 -8.635048 9 C s 196 -7.460394 9 C s
250 6.928989 11 N s 41 -6.594414 2 N s
105 3.880337 5 C s 161 -3.644989 7 N py
248 3.588705 11 N py 157 -3.226082 7 N py
Vector 118 Occ=0.000000D+00 E= 5.493512D-01
MO Center= 2.9D-02, -2.6D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.416420 7 N s 132 -3.051481 6 N s
68 -2.020001 3 O s 247 1.501466 11 N px
101 1.446986 5 C s 41 1.427572 2 N s
67 1.379133 3 O pz 83 -1.220291 4 H s
64 1.171780 3 O s 39 1.082301 2 N py
Vector 119 Occ=0.000000D+00 E= 5.631046D-01
MO Center= 1.7D-02, -7.9D-02, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.254444 7 N s 132 -4.692183 6 N s
194 -1.929735 9 C py 196 -1.851120 9 C s
135 1.731832 6 N pz 41 1.666357 2 N s
10 1.389197 1 O s 68 -1.302170 3 O s
275 -1.240192 13 H s 155 1.225777 7 N s
Vector 120 Occ=0.000000D+00 E= 5.932339D-01
MO Center= 8.4D-02, -6.5D-02, 8.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.405678 7 N s 132 -13.318664 6 N s
41 -7.877742 2 N s 155 -5.509442 7 N s
250 4.651281 11 N s 162 4.265764 7 N pz
246 -3.705327 11 N s 135 3.504408 6 N pz
101 3.451025 5 C s 130 3.298958 6 N py
Vector 121 Occ=0.000000D+00 E= 6.011429D-01
MO Center= -5.4D-01, -6.9D-01, 1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.602031 2 N py 14 3.259150 1 O s
68 -2.842743 3 O s 161 -2.712215 7 N py
132 2.651732 6 N s 134 2.389145 6 N py
252 -2.216656 11 N py 42 -2.087345 2 N px
103 -1.889078 5 C py 135 -1.765347 6 N pz
Vector 122 Occ=0.000000D+00 E= 6.314744D-01
MO Center= 4.4D-02, -3.1D-01, 1.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.723699 6 N s 159 -8.735657 7 N s
196 7.209312 9 C s 105 -6.839684 5 C s
104 -5.079453 5 C pz 250 -4.900564 11 N s
101 -4.824649 5 C s 43 4.399223 2 N py
246 -3.989752 11 N s 41 3.389168 2 N s
Vector 123 Occ=0.000000D+00 E= 6.486864D-01
MO Center= 1.1D-01, -1.1D-01, 1.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.004628 6 N s 159 -5.704074 7 N s
155 -3.984352 7 N s 103 -3.521478 5 C py
250 -3.415740 11 N s 192 3.324860 9 C s
175 3.021864 8 H s 161 -2.897213 7 N py
128 2.541768 6 N s 10 2.494978 1 O s
Vector 124 Occ=0.000000D+00 E= 6.535142D-01
MO Center= -6.4D-02, 3.0D-01, 1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.296586 6 N s 159 -15.368080 7 N s
196 7.514112 9 C s 105 -6.582940 5 C s
41 -5.405209 2 N s 192 4.774222 9 C s
246 -4.126689 11 N s 37 -4.078698 2 N s
103 -4.003800 5 C py 108 4.019415 5 C pz
Vector 125 Occ=0.000000D+00 E= 6.739260D-01
MO Center= -3.4D-01, -2.0D-01, 3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.897412 6 N s 250 -5.775919 11 N s
68 -5.214585 3 O s 196 4.809059 9 C s
159 -4.000521 7 N s 107 -3.965454 5 C py
105 -3.888698 5 C s 252 -3.872587 11 N py
155 -3.337638 7 N s 103 -3.127843 5 C py
Vector 126 Occ=0.000000D+00 E= 6.880773D-01
MO Center= 3.6D-01, 1.4D-01, -5.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.835663 1 O s 68 -3.332368 3 O s
43 2.802554 2 N py 195 -2.467331 9 C pz
155 2.397702 7 N s 103 -2.355354 5 C py
38 -2.329028 2 N px 41 -2.336409 2 N s
39 2.102118 2 N py 250 2.067122 11 N s
Vector 127 Occ=0.000000D+00 E= 6.964115D-01
MO Center= -2.9D-01, -9.7D-01, 7.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.370527 7 N s 132 -5.544768 6 N s
41 -4.654934 2 N s 246 -4.634949 11 N s
101 4.596489 5 C s 196 4.147652 9 C s
105 -3.104809 5 C s 108 2.948071 5 C pz
64 -2.425250 3 O s 40 2.271347 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.089701D-01
MO Center= -2.4D-01, 8.6D-02, 4.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.100151 6 N s 14 5.697824 1 O s
159 -4.479326 7 N s 39 4.215432 2 N py
103 -4.181881 5 C py 195 -4.059418 9 C pz
101 -3.514150 5 C s 246 3.515618 11 N s
223 -3.346402 10 O s 43 3.188240 2 N py
Vector 129 Occ=0.000000D+00 E= 7.142582D-01
MO Center= 8.1D-03, 4.1D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.481637 7 N s 132 -10.202617 6 N s
196 -7.269991 9 C s 161 -6.787278 7 N py
105 5.475153 5 C s 246 5.246900 11 N s
175 3.628137 8 H s 104 2.826099 5 C pz
155 -2.729871 7 N s 199 -2.625267 9 C pz
Vector 130 Occ=0.000000D+00 E= 7.191754D-01
MO Center= -7.4D-02, -5.7D-01, 4.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.653571 9 C s 41 -6.800111 2 N s
37 5.473735 2 N s 132 5.294659 6 N s
108 5.097805 5 C pz 192 5.015189 9 C s
101 -4.550245 5 C s 105 -4.560217 5 C s
107 -2.411514 5 C py 159 -2.377005 7 N s
Vector 131 Occ=0.000000D+00 E= 7.460936D-01
MO Center= -3.9D-01, -4.0D-01, 5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.881733 1 O s 101 -4.881043 5 C s
68 -4.778647 3 O s 39 4.509317 2 N py
250 4.450671 11 N s 155 4.192435 7 N s
159 -4.015381 7 N s 43 3.822015 2 N py
252 3.116075 11 N py 38 -2.954789 2 N px
Vector 132 Occ=0.000000D+00 E= 7.696270D-01
MO Center= -2.9D-01, -1.4D-01, 6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.822933 7 N s 132 -8.703051 6 N s
101 5.421990 5 C s 135 4.403078 6 N pz
134 -3.498714 6 N py 196 3.303007 9 C s
162 2.987830 7 N pz 246 -2.736761 11 N s
41 -2.665834 2 N s 38 -2.541837 2 N px
Vector 133 Occ=0.000000D+00 E= 7.833840D-01
MO Center= -6.0D-01, -5.0D-01, 1.2D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.434636 5 C s 132 6.782843 6 N s
159 -5.977727 7 N s 246 -5.036872 11 N s
44 4.935683 2 N pz 68 -4.731610 3 O s
161 4.209138 7 N py 43 -3.836790 2 N py
14 -3.692004 1 O s 41 3.348438 2 N s
Vector 134 Occ=0.000000D+00 E= 7.911439D-01
MO Center= 1.3D-01, 6.0D-02, -9.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.471715 7 N s 132 15.136980 6 N s
68 5.219609 3 O s 101 -5.166088 5 C s
135 -5.004880 6 N pz 192 4.813492 9 C s
162 -3.622474 7 N pz 14 -3.409846 1 O s
40 -2.712699 2 N pz 43 -2.654831 2 N py
Vector 135 Occ=0.000000D+00 E= 8.048309D-01
MO Center= 9.6D-02, -8.7D-02, -7.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.798505 6 N s 159 -6.605852 7 N s
37 -5.069885 2 N s 101 4.028841 5 C s
14 3.855234 1 O s 246 -3.276317 11 N s
41 -3.212608 2 N s 10 2.719128 1 O s
250 -2.688749 11 N s 103 -2.454840 5 C py
Vector 136 Occ=0.000000D+00 E= 8.168186D-01
MO Center= 1.2D+00, 6.9D-01, -2.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.441676 3 O s 14 -3.105273 1 O s
192 3.046942 9 C s 42 2.915504 2 N px
220 2.212217 10 O px 43 -1.857608 2 N py
106 -1.855494 5 C px 101 -1.705912 5 C s
197 1.641651 9 C px 44 -1.523974 2 N pz
Vector 137 Occ=0.000000D+00 E= 8.255462D-01
MO Center= 1.2D+00, 5.6D-01, -2.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.981393 9 C s 105 7.613460 5 C s
196 -6.181373 9 C s 223 -6.118420 10 O s
219 -5.109910 10 O s 159 4.875468 7 N s
41 4.597054 2 N s 104 -4.455040 5 C pz
132 -4.429550 6 N s 199 -4.345500 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.492086D-01
MO Center= 8.6D-01, 4.9D-01, -1.7D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.271451 5 C s 246 -3.669672 11 N s
196 -3.302665 9 C s 198 2.786856 9 C py
101 2.705720 5 C s 192 2.549458 9 C s
108 -2.186441 5 C pz 103 -2.100434 5 C py
159 -2.065968 7 N s 221 2.051556 10 O py
Vector 139 Occ=0.000000D+00 E= 8.601785D-01
MO Center= 1.6D-01, 4.7D-01, -2.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.124532 1 O s 41 -1.573704 2 N s
159 -1.509479 7 N s 43 1.226430 2 N py
102 1.187932 5 C px 38 -1.039037 2 N px
132 0.988833 6 N s 276 -0.952451 13 H s
12 0.920849 1 O py 223 0.919572 10 O s
Vector 140 Occ=0.000000D+00 E= 8.994148D-01
MO Center= 1.1D-01, 1.8D-01, -2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.370856 6 N s 159 -9.285434 7 N s
105 -7.884909 5 C s 196 6.684851 9 C s
250 5.990103 11 N s 155 5.664490 7 N s
246 5.525009 11 N s 103 5.480510 5 C py
128 -5.228139 6 N s 108 4.689329 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.170048D-01
MO Center= -1.8D-02, -3.0D-02, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.150466 7 N s 132 10.992106 6 N s
101 6.264116 5 C s 128 -4.871615 6 N s
68 4.150684 3 O s 196 3.735383 9 C s
103 3.556598 5 C py 155 3.451181 7 N s
135 -3.370216 6 N pz 162 -2.981428 7 N pz
Vector 142 Occ=0.000000D+00 E= 9.399091D-01
MO Center= 3.3D-02, -3.2D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.809610 5 C s 192 -6.283452 9 C s
249 -4.969027 11 N pz 128 -4.368439 6 N s
104 -3.686563 5 C pz 195 -3.582057 9 C pz
155 3.196418 7 N s 194 3.021867 9 C py
196 2.915300 9 C s 247 2.896176 11 N px
Vector 143 Occ=0.000000D+00 E= 9.610695D-01
MO Center= -3.5D-01, -5.3D-01, 6.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.062621 2 N s 104 -5.734785 5 C pz
41 5.398541 2 N s 196 4.535331 9 C s
105 -4.440878 5 C s 159 -4.325336 7 N s
250 -4.129221 11 N s 246 -3.536828 11 N s
102 3.228916 5 C px 132 2.671507 6 N s
Vector 144 Occ=0.000000D+00 E= 9.727634D-01
MO Center= -5.3D-01, -5.3D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.747678 6 N s 246 -3.199303 11 N s
104 -3.135297 5 C pz 250 -2.601135 11 N s
249 -2.498978 11 N pz 84 2.362205 4 H s
68 2.318780 3 O s 10 -2.282558 1 O s
155 -2.219183 7 N s 41 -2.111593 2 N s
Vector 145 Occ=0.000000D+00 E= 1.007042D+00
MO Center= 3.3D-01, -5.6D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.239829 7 N s 192 -9.707054 9 C s
101 9.599329 5 C s 132 -9.480825 6 N s
249 -6.031136 11 N pz 194 3.988112 9 C py
105 3.348862 5 C s 162 3.311756 7 N pz
37 -3.250057 2 N s 246 3.261689 11 N s
Vector 146 Occ=0.000000D+00 E= 1.022094D+00
MO Center= 5.8D-02, 9.6D-02, -4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.578042 7 N s 132 -7.196843 6 N s
128 6.053651 6 N s 158 -4.996635 7 N pz
194 -4.168926 9 C py 192 -3.527395 9 C s
101 3.000116 5 C s 156 2.911903 7 N px
37 -2.757409 2 N s 131 -2.488627 6 N pz
Vector 147 Occ=0.000000D+00 E= 1.034032D+00
MO Center= 2.0D-01, 3.6D-01, -6.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.538551 7 N s 132 -3.613272 6 N s
161 -3.568829 7 N py 101 3.386577 5 C s
128 3.067105 6 N s 252 -2.428348 11 N py
175 2.367818 8 H s 155 -2.332783 7 N s
68 2.170566 3 O s 250 -2.129094 11 N s
Vector 148 Occ=0.000000D+00 E= 1.053661D+00
MO Center= 2.7D-01, 6.3D-01, -6.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.366137 6 N s 158 -4.136225 7 N pz
266 3.622642 12 H s 192 -3.595591 9 C s
252 3.506384 11 N py 41 -3.073952 2 N s
175 -2.815735 8 H s 156 2.586128 7 N px
159 2.577783 7 N s 68 2.406048 3 O s
Vector 149 Occ=0.000000D+00 E= 1.074088D+00
MO Center= -3.0D-01, -6.5D-01, 8.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.436775 6 N s 250 -3.839299 11 N s
246 -3.629228 11 N s 158 -3.186649 7 N pz
194 -3.088377 9 C py 84 -2.439448 4 H s
266 2.406352 12 H s 253 1.753925 11 N pz
276 1.683947 13 H s 156 1.605684 7 N px
Vector 150 Occ=0.000000D+00 E= 1.080272D+00
MO Center= 5.0D-01, 5.5D-01, -1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.886632 11 N s 250 5.691021 11 N s
155 -4.429442 7 N s 159 -3.895880 7 N s
266 -3.815797 12 H s 175 3.359208 8 H s
128 3.325694 6 N s 192 -3.124094 9 C s
158 -2.235733 7 N pz 161 -2.208916 7 N py
Vector 151 Occ=0.000000D+00 E= 1.119392D+00
MO Center= -2.3D-02, -3.0D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.431445 5 C s 192 -4.849649 9 C s
248 4.201554 11 N py 249 -4.217769 11 N pz
103 -4.083560 5 C py 194 4.071827 9 C py
155 -2.695928 7 N s 41 -2.592720 2 N s
10 2.438441 1 O s 39 2.335260 2 N py
Vector 152 Occ=0.000000D+00 E= 1.168932D+00
MO Center= 3.2D-01, 6.6D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.616069 6 N s 14 4.354608 1 O s
159 -4.099041 7 N s 101 3.937303 5 C s
175 -3.703567 8 H s 41 -3.676357 2 N s
103 -2.850839 5 C py 249 -2.752038 11 N pz
161 2.699424 7 N py 155 2.636049 7 N s
Vector 153 Occ=0.000000D+00 E= 1.178223D+00
MO Center= 1.6D-01, 6.6D-01, -4.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.368477 2 N s 132 2.111777 6 N s
68 -2.024065 3 O s 44 1.592891 2 N pz
159 -1.492215 7 N s 175 -1.368283 8 H s
219 -1.371933 10 O s 161 1.331996 7 N py
250 1.228970 11 N s 155 1.173654 7 N s
Vector 154 Occ=0.000000D+00 E= 1.234880D+00
MO Center= -6.5D-01, -5.2D-01, 1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.725978 2 N s 68 -11.655547 3 O s
132 -5.070073 6 N s 159 4.407172 7 N s
64 4.089263 3 O s 14 -3.677052 1 O s
42 -2.951668 2 N px 44 2.813225 2 N pz
10 2.333621 1 O s 105 -2.068181 5 C s
Vector 155 Occ=0.000000D+00 E= 1.242531D+00
MO Center= 1.6D-01, -5.3D-01, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.965970 2 N s 14 -10.749518 1 O s
10 3.807562 1 O s 43 -3.528538 2 N py
250 -3.474973 11 N s 108 -3.073384 5 C pz
252 -2.874938 11 N py 246 -2.819460 11 N s
196 -2.657248 9 C s 161 -2.444857 7 N py
Vector 156 Occ=0.000000D+00 E= 1.267183D+00
MO Center= 2.6D-01, 6.6D-01, -7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.604172 2 N s 192 -4.277563 9 C s
159 3.936162 7 N s 132 -3.907814 6 N s
157 -3.812728 7 N py 101 -3.360959 5 C s
161 -3.220361 7 N py 155 3.062868 7 N s
39 2.883390 2 N py 37 2.850501 2 N s
Vector 157 Occ=0.000000D+00 E= 1.276976D+00
MO Center= -3.7D-02, -1.8D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.642680 1 O s 192 -7.575675 9 C s
43 5.696393 2 N py 41 -5.296428 2 N s
68 -5.289624 3 O s 248 4.184669 11 N py
42 -3.642722 2 N px 250 3.528995 11 N s
155 3.458557 7 N s 101 -3.269148 5 C s
Vector 158 Occ=0.000000D+00 E= 1.317364D+00
MO Center= 3.7D-01, 3.8D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.620078 2 N s 192 5.481583 9 C s
68 -5.121666 3 O s 105 -4.914791 5 C s
246 -4.920602 11 N s 196 4.862236 9 C s
219 -4.545122 10 O s 252 -3.353313 11 N py
43 3.126927 2 N py 195 -3.053638 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.319032D+00
MO Center= -1.7D-01, -1.7D-02, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.685857 3 O s 41 -4.327138 2 N s
159 -4.341464 7 N s 132 4.115268 6 N s
196 3.378360 9 C s 14 -3.287896 1 O s
192 -2.944871 9 C s 43 -2.539915 2 N py
42 2.524774 2 N px 103 -2.154630 5 C py
Vector 160 Occ=0.000000D+00 E= 1.321518D+00
MO Center= -4.0D-01, -3.2D-01, 7.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.694226 9 C s 246 -2.282831 11 N s
68 -2.076940 3 O s 37 1.911124 2 N s
39 -1.740754 2 N py 40 1.745058 2 N pz
130 -1.676196 6 N py 195 1.637056 9 C pz
14 -1.335296 1 O s 10 -1.323199 1 O s
Vector 161 Occ=0.000000D+00 E= 1.357565D+00
MO Center= 1.0D-02, -4.3D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.390131 2 N s 101 -11.066564 5 C s
104 -9.542096 5 C pz 103 6.187500 5 C py
192 6.043831 9 C s 40 -5.915648 2 N pz
105 -5.436093 5 C s 39 5.269775 2 N py
219 -4.880524 10 O s 102 4.643629 5 C px
Vector 162 Occ=0.000000D+00 E= 1.367959D+00
MO Center= 2.6D-02, 9.8D-02, -3.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.706890 9 C s 68 -5.159177 3 O s
14 3.992050 1 O s 128 -3.939535 6 N s
219 -3.158221 10 O s 43 3.010942 2 N py
103 2.818447 5 C py 132 -2.392948 6 N s
159 2.353474 7 N s 10 -2.289259 1 O s
Vector 163 Occ=0.000000D+00 E= 1.396556D+00
MO Center= 4.2D-01, -1.5D-01, -6.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.038107 1 O s 68 -7.810392 3 O s
132 -7.782465 6 N s 159 6.560872 7 N s
43 6.105596 2 N py 219 5.960628 10 O s
101 5.625026 5 C s 195 5.621720 9 C pz
105 4.933718 5 C s 248 -4.471044 11 N py
Vector 164 Occ=0.000000D+00 E= 1.408874D+00
MO Center= 3.3D-02, 3.9D-01, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.546927 5 C s 128 -6.991576 6 N s
37 -5.720301 2 N s 192 3.944523 9 C s
158 3.760152 7 N pz 157 -3.529460 7 N py
219 -3.049052 10 O s 40 2.919847 2 N pz
246 -2.806661 11 N s 252 -2.798426 11 N py
Vector 165 Occ=0.000000D+00 E= 1.448097D+00
MO Center= -5.6D-01, -7.8D-01, 1.2D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.547770 5 C s 246 -4.183411 11 N s
103 -3.821370 5 C py 250 -3.070045 11 N s
38 -2.906401 2 N px 64 -2.788953 3 O s
10 2.759123 1 O s 39 2.758344 2 N py
104 -2.530568 5 C pz 249 -2.459613 11 N pz
Vector 166 Occ=0.000000D+00 E= 1.464599D+00
MO Center= -1.1D-01, -9.7D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.775129 6 N s 101 5.555773 5 C s
37 -4.064303 2 N s 41 -3.259179 2 N s
155 2.740094 7 N s 132 -2.587495 6 N s
131 1.965179 6 N pz 108 1.768553 5 C pz
68 1.622330 3 O s 44 -1.610048 2 N pz
Vector 167 Occ=0.000000D+00 E= 1.505761D+00
MO Center= 2.9D-01, 6.4D-01, -7.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.307798 6 N s 101 -5.346571 5 C s
155 -4.938143 7 N s 105 -3.544938 5 C s
246 -3.528406 11 N s 196 3.290061 9 C s
219 -3.134819 10 O s 248 2.923873 11 N py
37 2.814426 2 N s 265 2.754206 12 H s
Vector 168 Occ=0.000000D+00 E= 1.551406D+00
MO Center= 1.9D-01, -3.2D-01, -9.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.009980 2 N s 101 -5.866331 5 C s
41 5.255445 2 N s 265 -3.734221 12 H s
250 -3.659426 11 N s 159 -3.164780 7 N s
155 3.125074 7 N s 246 3.047697 11 N s
248 -3.053317 11 N py 195 2.917833 9 C pz
Vector 169 Occ=0.000000D+00 E= 1.582143D+00
MO Center= -3.4D-01, -6.6D-01, 8.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.313424 5 C s 246 -5.377287 11 N s
192 4.452860 9 C s 159 3.947673 7 N s
132 -3.604700 6 N s 37 -3.479040 2 N s
155 -3.184265 7 N s 68 2.675542 3 O s
105 2.534801 5 C s 194 -2.154752 9 C py
Vector 170 Occ=0.000000D+00 E= 1.608489D+00
MO Center= -1.5D-01, 4.8D-01, 5.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.402217 5 C s 128 -7.738710 6 N s
246 -5.785015 11 N s 192 5.072915 9 C s
132 -4.682781 6 N s 103 3.863131 5 C py
159 3.451620 7 N s 130 3.174363 6 N py
252 -2.959266 11 N py 104 -2.557845 5 C pz
Vector 171 Occ=0.000000D+00 E= 1.635388D+00
MO Center= 5.8D-01, 5.6D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.315189 7 N s 192 -11.045531 9 C s
246 10.379065 11 N s 128 -9.594426 6 N s
195 -7.163847 9 C pz 103 6.266969 5 C py
132 -5.958810 6 N s 250 4.791293 11 N s
193 3.895449 9 C px 157 -3.340320 7 N py
Vector 172 Occ=0.000000D+00 E= 1.663106D+00
MO Center= 2.3D-01, -1.1D-01, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.589884 11 N s 159 7.745842 7 N s
132 -7.589072 6 N s 192 -5.248875 9 C s
101 -5.127461 5 C s 155 -4.845125 7 N s
265 -3.410520 12 H s 161 -3.172608 7 N py
105 -2.796840 5 C s 162 2.658482 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.692559D+00
MO Center= -3.5D-01, 1.0D-01, 5.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.902325 7 N s 132 -15.169723 6 N s
155 -11.019672 7 N s 128 9.497618 6 N s
135 5.473224 6 N pz 131 -4.947078 6 N pz
158 -4.660664 7 N pz 246 4.386756 11 N s
162 4.313653 7 N pz 196 -4.139459 9 C s
Vector 174 Occ=0.000000D+00 E= 1.731544D+00
MO Center= -6.3D-02, 6.7D-01, -1.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.810216 11 N s 155 -4.472118 7 N s
174 4.340940 8 H s 192 -3.465429 9 C s
196 -3.454655 9 C s 128 3.333344 6 N s
195 -3.300558 9 C pz 161 -3.189912 7 N py
157 -3.089220 7 N py 101 -2.589432 5 C s
Vector 175 Occ=0.000000D+00 E= 1.761834D+00
MO Center= -1.2D-01, -4.9D-01, 4.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.784523 2 N s 101 -3.866300 5 C s
132 3.738569 6 N s 159 -3.659763 7 N s
128 -2.566636 6 N s 104 -2.449559 5 C pz
250 -2.198989 11 N s 39 2.136388 2 N py
192 1.952205 9 C s 265 -1.908384 12 H s
Vector 176 Occ=0.000000D+00 E= 1.786682D+00
MO Center= 6.8D-01, 1.2D-01, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.174421 13 H s 10 -2.643120 1 O s
101 -2.402569 5 C s 159 2.409419 7 N s
192 2.125157 9 C s 128 2.017564 6 N s
155 -1.980293 7 N s 207 1.683543 9 C d 0
11 1.597049 1 O px 105 -1.467127 5 C s
Vector 177 Occ=0.000000D+00 E= 1.807256D+00
MO Center= 3.8D-02, -9.7D-02, -1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.381707 7 N s 128 5.228133 6 N s
155 -4.243586 7 N s 132 -3.662101 6 N s
275 3.055925 13 H s 131 -2.675159 6 N pz
158 -2.273623 7 N pz 246 -2.252608 11 N s
68 -2.183854 3 O s 135 2.078706 6 N pz
Vector 178 Occ=0.000000D+00 E= 1.865198D+00
MO Center= -1.8D-01, 8.0D-02, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.538962 6 N s 83 4.498432 4 H s
250 4.389577 11 N s 64 -3.984020 3 O s
101 -3.572909 5 C s 105 -3.493376 5 C s
195 -3.494230 9 C pz 219 -3.324420 10 O s
159 -3.209923 7 N s 265 3.207083 12 H s
Vector 179 Occ=0.000000D+00 E= 1.915099D+00
MO Center= -1.3D-01, -1.5D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.771889 5 C s 103 -4.307149 5 C py
37 -4.140948 2 N s 250 -4.106908 11 N s
10 3.557118 1 O s 265 -3.387785 12 H s
40 3.065983 2 N pz 174 2.996638 8 H s
105 2.834132 5 C s 159 2.814510 7 N s
Vector 180 Occ=0.000000D+00 E= 1.943769D+00
MO Center= -4.0D-01, -7.9D-01, 9.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.312138 2 N s 83 4.114700 4 H s
64 -4.026850 3 O s 275 3.518914 13 H s
104 -3.104745 5 C pz 128 -2.534358 6 N s
37 2.504933 2 N s 12 2.180861 1 O py
39 2.180954 2 N py 155 2.151865 7 N s
Vector 181 Occ=0.000000D+00 E= 2.015293D+00
MO Center= -2.5D-01, -1.4D+00, 1.2D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.200748 1 O s 39 5.800322 2 N py
128 4.181807 6 N s 37 -4.150344 2 N s
103 -3.687480 5 C py 38 -3.409084 2 N px
41 3.082094 2 N s 275 -2.827402 13 H s
12 2.729486 1 O py 159 2.716007 7 N s
Vector 182 Occ=0.000000D+00 E= 2.046118D+00
MO Center= -9.5D-01, -6.2D-01, 1.6D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -8.011575 3 O s 37 7.487593 2 N s
41 -6.442451 2 N s 40 3.186442 2 N pz
65 -3.073883 3 O px 38 -3.007110 2 N px
132 2.889398 6 N s 10 -2.706060 1 O s
196 2.418742 9 C s 246 -2.222424 11 N s
Vector 183 Occ=0.000000D+00 E= 2.134974D+00
MO Center= -3.3D-01, -1.1D+00, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.690672 2 N s 37 -4.715027 2 N s
196 -3.451630 9 C s 108 -3.137987 5 C pz
68 -2.542888 3 O s 12 2.118231 1 O py
44 1.923066 2 N pz 275 1.806357 13 H s
14 -1.737277 1 O s 192 -1.692855 9 C s
Vector 184 Occ=0.000000D+00 E= 2.168381D+00
MO Center= 2.7D-01, 3.5D-01, -6.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.186444 2 N s 196 -2.063597 9 C s
132 -2.046165 6 N s 37 -1.965785 2 N s
206 -1.806570 9 C d -1 107 1.646262 5 C py
115 -1.650310 5 C d -1 108 -1.609233 5 C pz
249 1.608401 11 N pz 221 -1.505375 10 O py
Vector 185 Occ=0.000000D+00 E= 2.204850D+00
MO Center= 4.1D-02, -2.5D-01, 3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.037641 6 N s 196 2.990206 9 C s
159 -2.680507 7 N s 105 -2.254377 5 C s
68 2.036600 3 O s 155 2.042342 7 N s
219 -1.890205 10 O s 118 1.649903 5 C d 2
195 -1.643727 9 C pz 223 -1.588407 10 O s
Vector 186 Occ=0.000000D+00 E= 2.284838D+00
MO Center= 1.2D+00, 6.6D-01, -2.4D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.763507 10 O s 192 9.251239 9 C s
195 -5.005615 9 C pz 222 -4.757143 10 O pz
223 -4.574620 10 O s 159 -3.900215 7 N s
132 3.399752 6 N s 104 -3.150559 5 C pz
128 -3.007789 6 N s 155 2.695115 7 N s
Vector 187 Occ=0.000000D+00 E= 2.319870D+00
MO Center= -3.8D-01, -8.0D-01, 9.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 2.884592 9 C s 14 -2.551287 1 O s
43 -2.497046 2 N py 68 2.443154 3 O s
219 -2.096471 10 O s 44 -1.673604 2 N pz
67 -1.606679 3 O pz 12 -1.418288 1 O py
196 1.405169 9 C s 103 1.387310 5 C py
Vector 188 Occ=0.000000D+00 E= 2.398245D+00
MO Center= 5.2D-01, 4.3D-01, -1.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.842540 3 O s 189 1.466196 9 C px
42 1.199284 2 N px 101 -1.136509 5 C s
196 1.126723 9 C s 44 -1.066924 2 N pz
185 -0.974869 9 C px 41 -0.945878 2 N s
37 0.910037 2 N s 195 -0.841503 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.424018D+00
MO Center= -7.9D-01, -1.4D+00, 1.9D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.845850 2 N s 14 -3.804042 1 O s
68 -3.595046 3 O s 101 -2.711613 5 C s
108 -2.718633 5 C pz 37 2.338918 2 N s
107 2.116728 5 C py 196 -1.653173 9 C s
275 1.623091 13 H s 44 1.499653 2 N pz
Vector 190 Occ=0.000000D+00 E= 2.489034D+00
MO Center= -2.3D-02, -2.6D-01, 2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.855683 2 N px 14 1.819222 1 O s
68 -1.785646 3 O s 43 1.549941 2 N py
98 -1.194716 5 C px 132 1.141681 6 N s
246 -1.111379 11 N s 159 -1.061697 7 N s
265 0.956109 12 H s 103 -0.951297 5 C py
Vector 191 Occ=0.000000D+00 E= 2.604813D+00
MO Center= 4.0D-01, 6.0D-01, -8.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.449028 12 H s 248 -4.182172 11 N py
101 4.100028 5 C s 159 4.094615 7 N s
174 3.788507 8 H s 132 -3.736745 6 N s
105 3.697839 5 C s 157 -3.504264 7 N py
250 -2.922797 11 N s 14 1.827768 1 O s
Vector 192 Occ=0.000000D+00 E= 2.778281D+00
MO Center= 2.8D-01, 9.7D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.127777 7 N s 132 -7.167511 6 N s
250 6.238840 11 N s 192 -6.143242 9 C s
246 4.985853 11 N s 174 4.467871 8 H s
157 -4.095566 7 N py 41 -3.902921 2 N s
248 3.427139 11 N py 101 -3.176459 5 C s
Vector 193 Occ=0.000000D+00 E= 2.835473D+00
MO Center= 3.8D-01, 2.9D-01, -7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.543805 7 N s 132 -1.231113 6 N s
41 -0.988850 2 N s 192 -0.801033 9 C s
101 0.755900 5 C s 200 0.636011 9 C d -2
109 -0.582133 5 C d -2 14 0.559753 1 O s
162 0.457681 7 N pz 37 -0.422229 2 N s
Vector 194 Occ=0.000000D+00 E= 2.868678D+00
MO Center= 3.8D-01, 3.7D-01, -8.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.483928 7 N s 246 3.434236 11 N s
192 -2.781037 9 C s 132 -2.762688 6 N s
155 -1.972108 7 N s 219 1.707556 10 O s
196 -1.545300 9 C s 104 1.351956 5 C pz
105 1.333749 5 C s 250 -1.184240 11 N s
Vector 195 Occ=0.000000D+00 E= 2.885438D+00
MO Center= 5.9D-01, 4.1D-01, -1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.789850 11 N s 128 -2.383093 6 N s
41 -1.868540 2 N s 246 -1.831508 11 N s
105 -1.801523 5 C s 155 1.759478 7 N s
108 1.652187 5 C pz 265 1.559616 12 H s
219 -1.330136 10 O s 248 1.305347 11 N py
Vector 196 Occ=0.000000D+00 E= 2.916350D+00
MO Center= 3.4D-01, 1.1D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.048583 5 C s 250 -1.400981 11 N s
104 -1.022060 5 C pz 253 -0.881800 11 N pz
132 -0.740347 6 N s 219 0.696849 10 O s
37 -0.679876 2 N s 246 -0.674971 11 N s
108 -0.659791 5 C pz 135 0.640607 6 N pz
Vector 197 Occ=0.000000D+00 E= 2.948429D+00
MO Center= 3.1D-01, -1.6D-02, -4.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.342765 5 C s 128 -3.163283 6 N s
37 -2.475761 2 N s 155 2.125097 7 N s
250 2.014974 11 N s 132 -1.635436 6 N s
41 1.546697 2 N s 39 -1.503503 2 N py
246 -1.482811 11 N s 190 -1.362578 9 C py
Vector 198 Occ=0.000000D+00 E= 3.004937D+00
MO Center= 3.2D-01, 4.9D-01, -7.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.219513 6 N s 155 -4.113340 7 N s
103 -2.639201 5 C py 250 -1.945625 11 N s
37 -1.896258 2 N s 130 -1.903439 6 N py
41 1.835445 2 N s 99 -1.754261 5 C py
249 -1.743964 11 N pz 132 1.570720 6 N s
Vector 199 Occ=0.000000D+00 E= 3.016944D+00
MO Center= 4.7D-01, 4.5D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.480734 7 N s 128 -1.922718 6 N s
103 1.619985 5 C py 37 1.445158 2 N s
101 -1.097540 5 C s 40 -1.047306 2 N pz
190 -0.917358 9 C py 130 0.825920 6 N py
249 0.788356 11 N pz 174 -0.774541 8 H s
Vector 200 Occ=0.000000D+00 E= 3.087657D+00
MO Center= 4.8D-01, 3.6D-01, -9.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.611054 7 N s 250 -1.957545 11 N s
157 -1.663631 7 N py 206 -1.523314 9 C d -1
194 -1.501848 9 C py 101 1.350233 5 C s
161 -1.229811 7 N py 132 -1.214380 6 N s
198 -1.160551 9 C py 174 1.031867 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118751D+00
MO Center= 2.3D-01, -6.8D-02, -3.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.995211 6 N s 37 2.878603 2 N s
101 2.306999 5 C s 103 2.296133 5 C py
265 -2.250219 12 H s 248 -2.107089 11 N py
132 -1.972238 6 N s 250 -1.818857 11 N s
99 1.802387 5 C py 192 1.515622 9 C s
Vector 202 Occ=0.000000D+00 E= 3.133182D+00
MO Center= 3.5D-01, 1.5D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.128768 5 C s 192 -4.189031 9 C s
159 -3.816761 7 N s 132 3.182433 6 N s
249 -3.197548 11 N pz 104 -2.235272 5 C pz
246 -2.063222 11 N s 196 1.701150 9 C s
247 1.546097 11 N px 195 -1.519632 9 C pz
Vector 203 Occ=0.000000D+00 E= 3.182769D+00
MO Center= 5.7D-02, 1.3D+00, -5.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.830708 5 C s 250 -1.789524 11 N s
132 -1.752588 6 N s 248 -1.526338 11 N py
41 1.517952 2 N s 159 1.501643 7 N s
105 1.310589 5 C s 246 -1.102510 11 N s
108 -1.044690 5 C pz 196 -1.002626 9 C s
Vector 204 Occ=0.000000D+00 E= 3.219284D+00
MO Center= 4.4D-02, 2.5D-01, -1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.747949 11 N s 248 4.303581 11 N py
41 -4.215545 2 N s 132 3.902941 6 N s
101 -3.016182 5 C s 159 -3.006706 7 N s
105 -2.886268 5 C s 265 2.729553 12 H s
108 2.542599 5 C pz 196 2.139148 9 C s
Vector 205 Occ=0.000000D+00 E= 3.230600D+00
MO Center= -2.2D-03, 1.6D-01, 6.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.277131 2 N s 37 -3.533321 2 N s
155 -2.541796 7 N s 249 2.452583 11 N pz
115 -2.206455 5 C d -1 161 -2.149627 7 N py
104 2.101217 5 C pz 246 2.110534 11 N s
128 1.910725 6 N s 68 -1.726415 3 O s
Vector 206 Occ=0.000000D+00 E= 3.306685D+00
MO Center= 4.1D-01, 1.2D-01, -7.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.992761 11 N s 219 -3.816144 10 O s
37 -3.430240 2 N s 195 -2.765807 9 C pz
248 2.554473 11 N py 191 -2.537449 9 C pz
104 1.869342 5 C pz 100 1.607476 5 C pz
155 1.564984 7 N s 194 1.535943 9 C py
Vector 207 Occ=0.000000D+00 E= 3.336824D+00
MO Center= 6.5D-01, -5.8D-01, -8.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.045955 11 N s 37 0.997211 2 N s
243 0.713795 11 N px 268 0.711196 12 H px
219 0.705981 10 O s 41 -0.671343 2 N s
39 0.609007 2 N py 101 -0.601120 5 C s
239 -0.590584 11 N px 64 -0.507194 3 O s
Vector 208 Occ=0.000000D+00 E= 3.400219D+00
MO Center= -5.1D-01, -1.0D+00, 1.1D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.563367 2 N s 159 -3.030370 7 N s
132 2.591693 6 N s 246 2.045250 11 N s
14 -1.612514 1 O s 105 -1.460164 5 C s
101 -1.377325 5 C s 195 -1.147567 9 C pz
223 -1.102053 10 O s 219 -1.078260 10 O s
Vector 209 Occ=0.000000D+00 E= 3.412916D+00
MO Center= -5.0D-01, -9.1D-01, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.986256 11 N s 41 2.374623 2 N s
132 2.299412 6 N s 159 -2.273034 7 N s
101 -2.120073 5 C s 250 1.590427 11 N s
248 1.423241 11 N py 68 -1.301271 3 O s
195 -1.174127 9 C pz 223 -1.049087 10 O s
Vector 210 Occ=0.000000D+00 E= 3.436983D+00
MO Center= -1.5D-01, 1.5D+00, -3.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.013788 6 N px 121 -0.770317 6 N px
41 0.713348 2 N s 108 -0.713212 5 C pz
159 -0.668310 7 N s 177 -0.663783 8 H px
196 -0.612303 9 C s 133 0.605607 6 N px
127 0.572672 6 N pz 105 0.538114 5 C s
Vector 211 Occ=0.000000D+00 E= 3.468618D+00
MO Center= -6.7D-01, -5.3D-01, 1.6D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.619741 7 N s 132 -2.892843 6 N s
101 1.930871 5 C s 135 1.852326 6 N pz
41 -1.514241 2 N s 39 -1.405762 2 N py
134 -1.322791 6 N py 248 -1.121332 11 N py
265 -1.097064 12 H s 252 1.047359 11 N py
Vector 212 Occ=0.000000D+00 E= 3.511843D+00
MO Center= 3.8D-02, 1.4D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.061691 6 N s 159 -3.034335 7 N s
175 -1.576177 8 H s 161 1.422176 7 N py
266 1.424123 12 H s 192 1.384775 9 C s
162 -1.273564 7 N pz 219 -1.139900 10 O s
252 1.094299 11 N py 157 1.049579 7 N py
Vector 213 Occ=0.000000D+00 E= 3.542187D+00
MO Center= -6.2D-01, -6.9D-01, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.100101 11 N s 249 1.039816 11 N pz
266 0.958727 12 H s 128 0.941257 6 N s
155 -0.866161 7 N s 44 -0.746247 2 N pz
115 -0.731455 5 C d -1 195 0.702820 9 C pz
86 -0.667657 4 H px 175 -0.606719 8 H s
Vector 214 Occ=0.000000D+00 E= 3.559981D+00
MO Center= -1.3D-01, -7.8D-01, 3.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.853797 7 N s 132 4.619802 6 N s
192 1.761041 9 C s 249 -1.494604 11 N pz
135 -1.291321 6 N pz 219 -1.289900 10 O s
68 1.091363 3 O s 104 -1.095315 5 C pz
207 1.080913 9 C d 0 247 1.068169 11 N px
Vector 215 Occ=0.000000D+00 E= 3.575691D+00
MO Center= -6.3D-02, 8.7D-01, -2.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.247003 6 N s 159 -0.972878 7 N s
152 -0.830080 7 N px 156 0.743857 7 N px
125 0.660269 6 N px 148 0.611976 7 N px
250 -0.557770 11 N s 154 -0.514128 7 N pz
38 -0.492776 2 N px 243 0.482361 11 N px
Vector 216 Occ=0.000000D+00 E= 3.627512D+00
MO Center= -2.3D-01, -1.6D-01, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.834936 2 N s 105 -2.993615 5 C s
132 2.987007 6 N s 101 -2.902532 5 C s
159 -2.766507 7 N s 196 2.496376 9 C s
192 2.248729 9 C s 41 2.031001 2 N s
246 -2.019767 11 N s 155 1.970397 7 N s
Vector 217 Occ=0.000000D+00 E= 3.635949D+00
MO Center= 6.2D-01, -3.4D-01, -8.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.376969 2 N s 247 1.257301 11 N px
132 -0.868943 6 N s 243 -0.836656 11 N px
159 0.763057 7 N s 14 -0.744309 1 O s
268 0.734499 12 H px 249 0.722174 11 N pz
239 0.655212 11 N px 271 -0.526897 12 H px
Vector 218 Occ=0.000000D+00 E= 3.700813D+00
MO Center= -4.3D-01, -8.7D-01, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.235379 5 C s 37 -2.453347 2 N s
155 -2.255922 7 N s 192 2.190828 9 C s
246 -1.349008 11 N s 128 1.309651 6 N s
159 1.287934 7 N s 266 -1.237283 12 H s
41 -1.207197 2 N s 157 1.132405 7 N py
Vector 219 Occ=0.000000D+00 E= 3.716573D+00
MO Center= -4.2D-01, 6.0D-02, 7.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.638647 2 N s 101 -1.749318 5 C s
105 -1.710987 5 C s 196 1.713912 9 C s
246 -1.633804 11 N s 104 -1.330696 5 C pz
159 -1.196856 7 N s 40 -1.077559 2 N pz
108 1.055837 5 C pz 250 1.003279 11 N s
Vector 220 Occ=0.000000D+00 E= 3.724109D+00
MO Center= -8.4D-02, -4.5D-01, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.022809 5 C s 155 -2.703280 7 N s
159 2.524364 7 N s 128 2.119319 6 N s
37 -1.753827 2 N s 266 -1.757633 12 H s
41 -1.651189 2 N s 105 1.649559 5 C s
14 1.467215 1 O s 158 -1.454855 7 N pz
Vector 221 Occ=0.000000D+00 E= 3.748316D+00
MO Center= -5.0D-01, -7.2D-01, 1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.752926 11 N s 159 2.689390 7 N s
132 -2.499542 6 N s 192 -2.283792 9 C s
104 2.173367 5 C pz 37 -2.043190 2 N s
196 -1.505937 9 C s 249 1.507876 11 N pz
155 1.425680 7 N s 84 1.297863 4 H s
Vector 222 Occ=0.000000D+00 E= 3.836762D+00
MO Center= 6.5D-01, -1.1D-01, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.319430 9 C s 159 -3.407487 7 N s
132 3.232636 6 N s 248 -2.620525 11 N py
196 2.515447 9 C s 246 -2.316430 11 N s
157 1.791069 7 N py 128 -1.770884 6 N s
195 1.603090 9 C pz 105 -1.565709 5 C s
Vector 223 Occ=0.000000D+00 E= 3.850933D+00
MO Center= 2.4D-01, 3.7D-01, -5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.674958 5 C s 159 3.931518 7 N s
132 -3.637955 6 N s 192 2.719487 9 C s
249 -2.640272 11 N pz 246 -2.543473 11 N s
250 -2.316892 11 N s 158 2.077141 7 N pz
105 2.030798 5 C s 247 1.752952 11 N px
Vector 224 Occ=0.000000D+00 E= 3.912426D+00
MO Center= -4.1D-01, -2.7D-01, 7.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.924743 6 N s 159 -4.113052 7 N s
246 -2.264464 11 N s 196 1.929169 9 C s
192 1.862806 9 C s 250 -1.848814 11 N s
128 1.549847 6 N s 10 -1.512157 1 O s
158 -1.469197 7 N pz 35 -1.385339 2 N py
Vector 225 Occ=0.000000D+00 E= 4.092004D+00
MO Center= -2.5D-01, 2.9D-02, 4.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.369282 6 N s 155 -2.402983 7 N s
159 2.321926 7 N s 101 -1.973361 5 C s
103 -1.498509 5 C py 132 -1.478910 6 N s
246 -1.447168 11 N s 158 -1.352116 7 N pz
131 -1.175941 6 N pz 134 -1.068207 6 N py
Vector 226 Occ=0.000000D+00 E= 4.271789D+00
MO Center= -3.2D-01, 1.4D-01, 5.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.718176 6 N s 159 4.427279 7 N s
155 -4.093062 7 N s 132 -3.409209 6 N s
37 -1.999484 2 N s 158 -1.941118 7 N pz
41 1.773874 2 N s 192 1.709876 9 C s
131 -1.625965 6 N pz 99 -1.497510 5 C py
Vector 227 Occ=0.000000D+00 E= 4.308729D+00
MO Center= 3.3D-01, 1.2D+00, -9.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.371707 6 N s 159 -3.057750 7 N s
192 -2.673322 9 C s 155 2.596564 7 N s
105 -2.187965 5 C s 196 2.185090 9 C s
219 1.988478 10 O s 128 -1.799267 6 N s
174 -1.575395 8 H s 246 1.307503 11 N s
Vector 228 Occ=0.000000D+00 E= 4.321269D+00
MO Center= -9.4D-02, 1.4D+00, -3.9D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 0.700718 7 N s 165 -0.630200 7 N d 0
68 -0.558293 3 O s 128 -0.530718 6 N s
138 0.506774 6 N d 0 166 0.427767 7 N d 1
170 0.417673 7 N d 0 101 0.403984 5 C s
156 -0.380929 7 N px 139 -0.374561 6 N d 1
Vector 229 Occ=0.000000D+00 E= 4.362437D+00
MO Center= -1.3D-01, 5.2D-01, 5.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.430463 5 C s 37 -4.300701 2 N s
155 2.089911 7 N s 159 -1.964008 7 N s
103 -1.849273 5 C py 246 -1.539897 11 N s
128 -1.430461 6 N s 158 1.338121 7 N pz
40 1.307484 2 N pz 131 1.135200 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.416965D+00
MO Center= -2.6D-01, 8.8D-01, 1.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.860083 5 C s 37 -0.658008 2 N s
136 -0.520396 6 N d -2 250 0.487462 11 N s
137 -0.462950 6 N d -1 192 -0.442215 9 C s
140 0.421943 6 N d 2 104 0.419157 5 C pz
155 0.417109 7 N s 163 -0.411438 7 N d -2
Vector 231 Occ=0.000000D+00 E= 4.462647D+00
MO Center= 6.8D-02, -2.2D-01, -3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.979188 6 N s 105 -0.668198 5 C s
101 -0.629789 5 C s 43 0.589815 2 N py
102 0.543119 5 C px 256 0.532845 11 N d 0
67 0.515955 3 O pz 14 0.479861 1 O s
257 -0.439024 11 N d 1 196 0.418969 9 C s
Vector 232 Occ=0.000000D+00 E= 4.488108D+00
MO Center= -1.8D-01, 6.7D-02, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.725246 3 O s 45 0.505617 2 N d -2
10 -0.481148 1 O s 50 -0.455484 2 N d -2
132 -0.449637 6 N s 39 -0.429525 2 N py
155 -0.424130 7 N s 46 0.421860 2 N d -1
68 0.402331 3 O s 51 -0.383009 2 N d -1
Vector 233 Occ=0.000000D+00 E= 4.523220D+00
MO Center= -2.3D-01, 4.4D-02, 3.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.620328 5 C s 128 -4.509782 6 N s
103 1.645873 5 C py 155 1.653791 7 N s
246 -1.359030 11 N s 196 1.250058 9 C s
252 -1.134934 11 N py 130 0.993526 6 N py
37 -0.851967 2 N s 266 -0.840933 12 H s
Vector 234 Occ=0.000000D+00 E= 4.541404D+00
MO Center= -8.1D-02, 1.9D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.831663 6 N s 159 -0.553568 7 N s
192 0.526507 9 C s 52 -0.498635 2 N d 0
64 -0.491686 3 O s 47 0.487846 2 N d 0
246 -0.485225 11 N s 43 -0.477378 2 N py
10 0.459522 1 O s 14 -0.453381 1 O s
Vector 235 Occ=0.000000D+00 E= 4.574253D+00
MO Center= -2.3D-02, -2.6D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.489241 5 C s 37 -1.984333 2 N s
128 -1.765129 6 N s 246 -1.670189 11 N s
105 1.273373 5 C s 14 -1.064433 1 O s
9 -0.937957 1 O pz 250 -0.857562 11 N s
192 0.849044 9 C s 43 -0.817846 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576568D+00
MO Center= -3.0D-01, 3.0D-01, 3.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.062566 5 C s 128 -2.887907 6 N s
105 2.158768 5 C s 37 -1.964581 2 N s
246 -1.612804 11 N s 196 -1.517219 9 C s
68 -1.288300 3 O s 41 1.257958 2 N s
108 -1.210664 5 C pz 155 1.194841 7 N s
Vector 237 Occ=0.000000D+00 E= 4.596070D+00
MO Center= -4.8D-01, -1.7D-01, 7.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.763050 6 N s 101 -1.555593 5 C s
105 -1.545529 5 C s 155 -1.512782 7 N s
196 1.417108 9 C s 68 1.110282 3 O s
131 -1.045944 6 N pz 159 0.963051 7 N s
108 0.948801 5 C pz 132 -0.934642 6 N s
Vector 238 Occ=0.000000D+00 E= 4.627421D+00
MO Center= 4.7D-01, 4.6D-01, -9.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.982118 6 N s 155 2.692089 7 N s
159 -2.634541 7 N s 246 -2.423474 11 N s
128 -1.573545 6 N s 134 1.518385 6 N py
130 -1.410092 6 N py 131 1.390708 6 N pz
135 -1.308170 6 N pz 158 1.278889 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.655277D+00
MO Center= 7.2D-01, 2.9D-01, -1.4D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.973602 10 O px 212 -0.778955 10 O px
43 0.747203 2 N py 220 -0.691644 10 O px
14 0.610682 1 O s 218 0.537290 10 O pz
155 0.499081 7 N s 116 0.483672 5 C d 0
68 -0.467523 3 O s 222 -0.454952 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.676460D+00
MO Center= 1.4D-02, -5.3D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.970970 6 N s 159 -0.804450 7 N s
246 -0.687931 11 N s 41 0.552261 2 N s
114 0.516150 5 C d -2 52 -0.495044 2 N d 0
130 -0.461206 6 N py 141 0.448424 6 N d -2
262 -0.428313 11 N d 1 192 0.425843 9 C s
Vector 241 Occ=0.000000D+00 E= 4.693244D+00
MO Center= -2.6D-01, 1.1D+00, 8.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.130774 6 N s 159 -5.047546 7 N s
155 -2.041267 7 N s 37 -1.967502 2 N s
192 1.858760 9 C s 128 1.538457 6 N s
103 -1.504335 5 C py 130 -1.508197 6 N py
195 1.349398 9 C pz 162 -1.273569 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.739926D+00
MO Center= 6.4D-01, 1.5D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.332408 5 C s 37 -0.921015 2 N s
216 0.835792 10 O px 212 -0.650091 10 O px
105 0.621773 5 C s 128 -0.592688 6 N s
104 0.524849 5 C pz 259 -0.520744 11 N d -2
132 -0.515054 6 N s 159 0.510092 7 N s
Vector 243 Occ=0.000000D+00 E= 4.756428D+00
MO Center= -4.0D-01, -6.7D-01, 9.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.057402 5 C s 105 1.627445 5 C s
41 -1.130071 2 N s 132 -1.126170 6 N s
246 -1.073475 11 N s 159 0.906225 7 N s
250 -0.725112 11 N s 97 0.719855 5 C s
196 -0.672137 9 C s 130 0.668456 6 N py
Vector 244 Occ=0.000000D+00 E= 4.813613D+00
MO Center= 1.9D-01, 1.3D+00, -8.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.580276 7 N s 128 -2.142679 6 N s
132 2.081548 6 N s 105 -1.941332 5 C s
192 -1.814299 9 C s 104 -1.537120 5 C pz
159 -1.422986 7 N s 37 1.326172 2 N s
195 -1.319349 9 C pz 131 1.282310 6 N pz
Vector 245 Occ=0.000000D+00 E= 4.830143D+00
MO Center= 3.6D-01, -2.9D-01, -4.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.239851 5 C s 41 2.157649 2 N s
37 1.837021 2 N s 132 -1.833593 6 N s
104 -1.538893 5 C pz 128 1.349108 6 N s
40 -1.308468 2 N pz 103 1.300341 5 C py
260 -1.033409 11 N d -1 155 -1.007793 7 N s
Vector 246 Occ=0.000000D+00 E= 4.880738D+00
MO Center= 6.1D-01, -3.8D-01, -8.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.377197 5 C s 246 -1.525821 11 N s
41 -1.377272 2 N s 159 1.241290 7 N s
266 1.123125 12 H s 248 1.078764 11 N py
261 -1.054224 11 N d 0 196 1.008039 9 C s
37 -0.976505 2 N s 244 -0.852928 11 N py
Vector 247 Occ=0.000000D+00 E= 4.945595D+00
MO Center= -3.3D-01, 1.6D-01, 4.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.945863 2 N s 128 -1.359948 6 N s
64 1.324405 3 O s 10 1.290452 1 O s
103 1.291312 5 C py 99 0.958820 5 C py
40 -0.945862 2 N pz 104 -0.915649 5 C pz
192 0.893869 9 C s 39 0.874288 2 N py
Vector 248 Occ=0.000000D+00 E= 4.980657D+00
MO Center= -3.3D-02, -5.3D-01, 3.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.214115 6 N s 159 -2.205756 7 N s
194 1.326644 9 C py 130 -1.312906 6 N py
103 -1.239847 5 C py 128 1.195801 6 N s
10 -1.159309 1 O s 249 -1.142395 11 N pz
260 -1.109182 11 N d -1 101 -0.958136 5 C s
Vector 249 Occ=0.000000D+00 E= 4.987669D+00
MO Center= -3.7D-01, 4.2D-01, 4.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.779726 6 N s 159 -3.754608 7 N s
128 -2.030197 6 N s 131 1.941393 6 N pz
155 1.895427 7 N s 158 1.863554 7 N pz
246 1.851442 11 N s 101 -1.498895 5 C s
135 -1.405532 6 N pz 162 -1.201675 7 N pz
Vector 250 Occ=0.000000D+00 E= 5.075633D+00
MO Center= 1.3D-01, 1.4D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.396970 7 N s 265 2.355631 12 H s
104 2.324183 5 C pz 37 -2.053959 2 N s
250 2.023913 11 N s 41 -1.841406 2 N s
248 1.564310 11 N py 105 -1.512523 5 C s
244 1.353016 11 N py 108 1.330278 5 C pz
Vector 251 Occ=0.000000D+00 E= 5.142644D+00
MO Center= 5.1D-01, 5.6D-01, -1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.168865 7 N s 132 -2.417980 6 N s
194 -1.732009 9 C py 157 -1.672672 7 N py
174 1.540063 8 H s 250 -1.424785 11 N s
206 -1.357945 9 C d -1 245 1.251178 11 N pz
161 -1.225837 7 N py 37 -1.187320 2 N s
Vector 252 Occ=0.000000D+00 E= 5.224268D+00
MO Center= -6.4D-01, -6.8D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.804006 3 O s 159 1.750759 7 N s
68 -1.508325 3 O s 132 -1.465901 6 N s
36 -1.020024 2 N pz 100 -0.991759 5 C pz
83 -0.902474 4 H s 265 -0.857120 12 H s
115 0.847740 5 C d -1 155 0.742797 7 N s
Vector 253 Occ=0.000000D+00 E= 5.329953D+00
MO Center= -4.6D-02, -2.7D-01, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.958171 1 O s 192 1.966202 9 C s
68 -1.630243 3 O s 155 -1.516175 7 N s
10 -1.487665 1 O s 101 1.174074 5 C s
64 1.162797 3 O s 37 -1.140461 2 N s
196 1.112979 9 C s 115 -1.046543 5 C d -1
Vector 254 Occ=0.000000D+00 E= 5.412030D+00
MO Center= 1.2D-01, 5.0D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.050863 7 N s 265 2.680940 12 H s
128 -2.628082 6 N s 174 -2.540984 8 H s
250 2.352743 11 N s 249 1.611404 11 N pz
248 1.531456 11 N py 103 1.507567 5 C py
14 1.446753 1 O s 172 -1.428009 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.555594D+00
MO Center= 2.6D-01, -4.5D-01, -2.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.637867 7 N s 246 -4.610397 11 N s
132 4.224546 6 N s 68 2.118856 3 O s
161 1.730556 7 N py 192 1.704533 9 C s
196 1.548492 9 C s 14 -1.534878 1 O s
128 1.360838 6 N s 265 1.328647 12 H s
Vector 256 Occ=0.000000D+00 E= 5.602047D+00
MO Center= -2.0D-01, 8.0D-01, 3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.191903 6 N s 246 -1.830545 11 N s
103 -1.583798 5 C py 159 -1.372483 7 N s
14 -1.115090 1 O s 154 -1.084373 7 N pz
127 -1.009572 6 N pz 153 1.013385 7 N py
130 -0.965984 6 N py 132 0.945623 6 N s
Vector 257 Occ=0.000000D+00 E= 5.782490D+00
MO Center= 4.7D-01, 2.1D-01, -9.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.986448 6 N s 159 -4.964530 7 N s
219 -4.845378 10 O s 192 3.642210 9 C s
196 2.780178 9 C s 41 -2.303411 2 N s
191 -2.197955 9 C pz 105 -1.971526 5 C s
195 -1.956350 9 C pz 218 -1.671402 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.839766D+00
MO Center= -5.0D-01, -3.2D-01, 8.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.797923 10 O s 192 -1.922860 9 C s
191 1.447304 9 C pz 63 1.428319 3 O pz
41 -1.260323 2 N s 128 1.230999 6 N s
34 -1.062617 2 N px 36 1.036317 2 N pz
104 1.018226 5 C pz 218 0.997130 10 O pz
Vector 259 Occ=0.000000D+00 E= 5.877526D+00
MO Center= 9.7D-02, -9.4D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.085187 10 O s 159 2.123900 7 N s
192 -2.100368 9 C s 105 1.915226 5 C s
132 -1.876156 6 N s 104 1.859450 5 C pz
196 -1.714048 9 C s 37 -1.684094 2 N s
8 -1.597329 1 O py 191 1.551945 9 C pz
Vector 260 Occ=0.000000D+00 E= 6.416042D+00
MO Center= 1.3D+00, 8.2D-01, -2.7D+00, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.881728 10 O d -2 228 0.524920 10 O d -1
232 -0.471627 10 O d -2 231 -0.463128 10 O d 2
101 0.285703 5 C s 233 -0.282257 10 O d -1
236 0.248513 10 O d 2 205 0.236946 9 C d -2
37 -0.165724 2 N s 105 0.161795 5 C s
Vector 261 Occ=0.000000D+00 E= 6.452136D+00
MO Center= -2.7D-01, -1.7D+00, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.993106 5 C s 41 -1.778986 2 N s
37 -1.700922 2 N s 105 1.207562 5 C s
132 1.180860 6 N s 103 -1.007932 5 C py
246 -0.974859 11 N s 40 0.958334 2 N pz
159 -0.962684 7 N s 21 0.672130 1 O d 1
Vector 262 Occ=0.000000D+00 E= 6.469629D+00
MO Center= -7.7D-01, -6.5D-01, 1.3D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.140908 5 C s 105 1.064283 5 C s
159 -0.879489 7 N s 39 -0.874460 2 N py
76 -0.779705 3 O d 2 195 0.773669 9 C pz
196 -0.747696 9 C s 246 -0.677406 11 N s
132 0.640503 6 N s 219 0.619487 10 O s
Vector 263 Occ=0.000000D+00 E= 6.475122D+00
MO Center= 1.0D+00, 3.0D-01, -1.9D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.538548 9 C s 105 -1.374155 5 C s
195 -1.184643 9 C pz 219 -1.149501 10 O s
155 1.040949 7 N s 159 -0.899950 7 N s
246 0.849583 11 N s 231 0.801732 10 O d 2
108 0.703400 5 C pz 223 -0.658086 10 O s
Vector 264 Occ=0.000000D+00 E= 6.493663D+00
MO Center= -1.2D-01, -1.7D+00, 1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.068813 11 N s 155 0.890806 7 N s
195 -0.831602 9 C pz 246 0.758857 11 N s
39 -0.746882 2 N py 41 -0.745969 2 N s
19 0.686069 1 O d -1 64 0.685859 3 O s
159 -0.649416 7 N s 219 -0.615765 10 O s
Vector 265 Occ=0.000000D+00 E= 6.506581D+00
MO Center= -1.3D+00, -5.0D-01, 2.0D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.878077 7 N s 132 -1.464905 6 N s
37 -1.217284 2 N s 155 -1.058488 7 N s
128 1.040880 6 N s 41 -0.966088 2 N s
73 0.926135 3 O d -1 105 0.896366 5 C s
101 0.887566 5 C s 131 -0.728137 6 N pz
Vector 266 Occ=0.000000D+00 E= 6.611096D+00
MO Center= -7.4D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.392019 1 O s 64 -1.124877 3 O s
39 1.015680 2 N py 246 -0.934831 11 N s
14 0.894008 1 O s 128 0.892478 6 N s
68 -0.853241 3 O s 159 0.844116 7 N s
250 -0.814517 11 N s 11 -0.761618 1 O px
Vector 267 Occ=0.000000D+00 E= 6.684168D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.848710 10 O d 0 234 -0.654005 10 O d 0
230 -0.627219 10 O d 1 220 -0.533896 10 O px
235 0.488718 10 O d 1 207 -0.448531 9 C d 0
231 -0.415587 10 O d 2 208 0.356141 9 C d 1
236 0.321402 10 O d 2 222 -0.289498 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.700849D+00
MO Center= -7.9D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.801023 3 O s 10 1.631758 1 O s
159 -1.631664 7 N s 37 -1.506471 2 N s
40 -1.143810 2 N pz 275 -1.087408 13 H s
83 -1.042679 4 H s 11 -0.991921 1 O px
41 0.932056 2 N s 66 -0.927522 3 O py
Vector 269 Occ=0.000000D+00 E= 6.766379D+00
MO Center= -1.3D+00, -5.2D-01, 2.0D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.517853 3 O s 68 2.464206 3 O s
37 -1.904619 2 N s 14 -1.576556 1 O s
39 -1.412918 2 N py 38 1.127012 2 N px
43 -1.106155 2 N py 65 1.025571 3 O px
83 -1.028144 4 H s 42 0.999173 2 N px
Vector 270 Occ=0.000000D+00 E= 6.784116D+00
MO Center= -1.3D-01, -2.0D+00, 1.3D+00, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.036678 2 N s 10 -2.302168 1 O s
14 -1.950275 1 O s 132 1.125313 6 N s
43 -1.119136 2 N py 192 1.034739 9 C s
196 0.990593 9 C s 159 -0.982870 7 N s
68 0.939066 3 O s 39 -0.934388 2 N py
Vector 271 Occ=0.000000D+00 E= 6.860759D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.418766 9 C s 219 -2.468055 10 O s
132 2.053053 6 N s 159 -1.837345 7 N s
223 -1.652370 10 O s 222 -1.508878 10 O pz
250 -1.137221 11 N s 196 1.088404 9 C s
246 -0.959355 11 N s 230 0.847966 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.904190D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.342001 9 C d -1 221 1.086946 10 O py
228 -0.990778 10 O d -1 233 0.971960 10 O d -1
248 0.846791 11 N py 246 0.803155 11 N s
192 -0.628940 9 C s 205 -0.608520 9 C d -2
155 -0.546663 7 N s 157 0.511752 7 N py
Vector 273 Occ=0.000000D+00 E= 6.984307D+00
MO Center= -4.7D-01, -1.6D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.581519 1 O s 68 -2.405870 3 O s
12 1.725404 1 O py 43 1.724408 2 N py
275 1.645259 13 H s 39 1.537635 2 N py
67 1.383112 3 O pz 38 -1.214357 2 N px
42 -1.105663 2 N px 159 0.985952 7 N s
Vector 274 Occ=0.000000D+00 E= 7.021307D+00
MO Center= -9.8D-01, -9.4D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.604705 2 N s 83 -1.531261 4 H s
67 1.502704 3 O pz 68 -1.266187 3 O s
275 -0.970295 13 H s 12 -0.837310 1 O py
159 0.755670 7 N s 91 0.709004 4 H pz
23 0.662270 1 O d -2 18 -0.628600 1 O d -2
Vector 275 Occ=0.000000D+00 E= 2.353543D+01
MO Center= 1.1D-01, 2.1D-02, -9.5D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.061921 5 C s 92 -1.863083 5 C s
101 -1.735771 5 C s 246 1.285372 11 N s
192 -1.185435 9 C s 37 1.073655 2 N s
184 0.923279 9 C s 97 -0.888501 5 C s
219 0.841204 10 O s 183 -0.834357 9 C s
Vector 276 Occ=0.000000D+00 E= 2.374349D+01
MO Center= 7.0D-01, 5.2D-01, -1.4D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.083794 9 C s 183 -1.867332 9 C s
219 1.824385 10 O s 192 -1.320228 9 C s
188 -1.103595 9 C s 196 1.068866 9 C s
105 -1.005375 5 C s 195 0.991092 9 C pz
93 -0.933954 5 C s 92 0.836568 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498927D+01
MO Center= -2.0D-01, 5.7D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.500299 5 C s 29 -1.358348 2 N s
147 -1.337966 7 N s 28 1.275071 2 N s
146 1.259053 7 N s 120 -1.135209 6 N s
119 1.068771 6 N s 128 -0.855841 6 N s
250 -0.831981 11 N s 192 0.781224 9 C s
Vector 278 Occ=0.000000D+00 E= 3.516636D+01
MO Center= -2.3D-01, 2.4D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.686424 2 N s 28 1.574526 2 N s
147 1.419798 7 N s 146 -1.328972 7 N s
250 0.620631 11 N s 192 -0.607198 9 C s
104 0.554765 5 C pz 41 -0.527562 2 N s
120 0.525878 6 N s 37 -0.497341 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520672D+01
MO Center= 8.6D-02, 4.6D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.422791 11 N s 120 1.332216 6 N s
237 -1.333020 11 N s 119 -1.246330 6 N s
147 -0.966321 7 N s 146 0.903586 7 N s
128 0.843377 6 N s 29 -0.740296 2 N s
103 -0.725334 5 C py 28 0.690342 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528769D+01
MO Center= 2.1D-01, 3.8D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.672760 11 N s 237 1.563348 11 N s
120 1.391406 6 N s 119 -1.298513 6 N s
246 -1.016866 11 N s 128 0.939376 6 N s
147 -0.722262 7 N s 146 0.673759 7 N s
195 0.668880 9 C pz 103 -0.608685 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952654D+01
MO Center= -6.0D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.176035 2 N s 2 1.798874 1 O s
1 -1.720639 1 O s 56 1.508489 3 O s
55 -1.443133 3 O s 14 -1.062434 1 O s
68 -0.872666 3 O s 10 0.701690 1 O s
64 0.561031 3 O s 108 -0.508770 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.955897D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.792761 3 O s 55 1.713714 3 O s
2 1.513344 1 O s 1 -1.446370 1 O s
68 1.098195 3 O s 14 -0.933744 1 O s
64 -0.792771 3 O s 10 0.696041 1 O s
43 -0.691027 2 N py 132 0.560698 6 N s
Vector 283 Occ=0.000000D+00 E= 4.968155D+01
MO Center= 1.3D+00, 8.2D-01, -2.7D+00, r^2= 2.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.345844 10 O s 210 2.240632 10 O s
195 -0.747374 9 C pz 219 -0.686697 10 O s
128 -0.528085 6 N s 223 -0.444957 10 O s
215 0.426418 10 O s 155 0.390977 7 N s
193 0.374381 9 C px 105 -0.364258 5 C s
center of mass
--------------
x = 0.07682556 y = 0.01104270 z = -0.13566359
moments of inertia (a.u.)
------------------
1723.778567563420 -121.086645849698 525.772695931447
-121.086645849698 1367.116106476281 493.960420990773
525.772695931447 493.960420990773 962.969511023033
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.500000 -2.351466 -2.351466 4.202933
1 0 1 0 -0.675479 0.292170 0.292170 -1.259819
1 0 0 1 1.227034 3.960868 3.960868 -6.694702
2 2 0 0 -30.754879 -93.968062 -93.968062 157.181244
2 1 1 0 3.412459 -29.832995 -29.832995 63.078448
2 1 0 1 -7.377487 133.245811 133.245811 -273.869108
2 0 2 0 -9.698167 -185.082717 -185.082717 360.467267
2 0 1 1 -12.653081 124.269498 124.269498 -261.192077
2 0 0 2 -14.614715 -286.145971 -286.145971 557.677227
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.068661 -3.992287 2.410980 -0.001228 0.001330 0.000690
2 N -0.962696 -1.643273 2.238524 -0.001710 -0.003849 -0.004585
3 O -2.672215 -0.742101 3.855939 -0.000574 0.005587 -0.002190
4 H -2.251732 -1.345163 5.570428 0.000032 -0.003778 0.000752
5 C -0.072134 -0.193797 0.431323 0.008049 0.008356 0.004565
6 N -0.723714 2.384982 0.407342 -0.002315 -0.004517 -0.000462
7 N 0.184716 3.247139 -1.572666 -0.001656 0.006147 -0.000324
8 H -0.022264 5.134152 -2.027565 0.000169 0.000195 0.000035
9 C 1.599971 1.227112 -3.186909 0.006187 -0.002501 -0.006524
10 O 2.580087 1.575464 -5.105704 -0.006785 -0.003035 0.012095
11 N 1.226442 -0.875304 -1.644753 -0.000235 -0.002318 -0.006594
12 H 1.880575 -2.625862 -2.093800 -0.001468 0.000327 0.000433
13 H -1.357591 -5.146245 3.100905 0.001536 -0.001944 0.002107
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.72 |
----------------------------------------
| WALL | 0.03 | 28.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -522.55756693 -1.3D-03 0.01416 0.00224 0.05037 0.18931 3155.3
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33316 0.00087
2 Stretch 1 13 0.98560 0.00092
3 Stretch 2 3 1.33355 0.00009
4 Stretch 2 5 1.31339 -0.00010
5 Stretch 3 4 0.98716 0.00192
6 Stretch 5 6 1.40758 -0.00146
7 Stretch 5 11 1.34507 0.00070
8 Stretch 6 7 1.23979 -0.00010
9 Stretch 7 8 1.03299 0.00016
10 Stretch 7 9 1.55988 0.00260
11 Stretch 9 10 1.15498 -0.01416
12 Stretch 9 11 1.39385 -0.00399
13 Stretch 11 12 1.01707 -0.00090
14 Bend 1 2 3 122.02104 -0.00002
15 Bend 1 2 5 117.84239 0.00124
16 Bend 2 1 13 110.94436 0.00229
17 Bend 2 3 4 108.74552 -0.00157
18 Bend 2 5 6 119.00321 -0.00048
19 Bend 2 5 11 128.42217 -0.00152
20 Bend 3 2 5 120.12597 -0.00123
21 Bend 5 6 7 105.62874 -0.00044
22 Bend 5 11 9 109.67253 -0.00060
23 Bend 5 11 12 127.51072 -0.00012
24 Bend 6 5 11 112.19261 0.00185
25 Bend 6 7 8 120.76765 0.00117
26 Bend 6 7 9 113.37764 -0.00232
27 Bend 7 9 10 125.99078 -0.00037
28 Bend 7 9 11 99.10665 0.00148
29 Bend 8 7 9 125.85466 0.00114
30 Bend 9 11 12 122.81594 0.00072
31 Bend 10 9 11 134.89346 -0.00112
32 Torsion 1 2 3 4 40.03496 -0.00170
33 Torsion 1 2 5 6 -171.60352 0.00010
34 Torsion 1 2 5 11 16.08816 0.00150
35 Torsion 2 5 6 7 -174.79622 0.00066
36 Torsion 2 5 11 9 174.34569 -0.00062
37 Torsion 2 5 11 12 -5.97732 -0.00058
38 Torsion 3 2 1 13 31.49533 -0.00062
39 Torsion 3 2 5 6 7.23571 -0.00055
40 Torsion 3 2 5 11 -165.07261 0.00085
41 Torsion 4 3 2 5 -138.75446 -0.00104
42 Torsion 5 2 1 13 -149.68881 -0.00129
43 Torsion 5 6 7 8 -179.42036 0.00022
44 Torsion 5 6 7 9 0.49925 0.00039
45 Torsion 5 11 9 7 -1.14851 -0.00049
46 Torsion 5 11 9 10 179.94998 0.00002
47 Torsion 6 5 11 9 1.60863 0.00084
48 Torsion 6 5 11 12 -178.71438 0.00087
49 Torsion 6 7 9 10 179.42255 -0.00040
50 Torsion 6 7 9 11 0.38433 0.00007
51 Torsion 7 6 5 11 -1.29884 -0.00075
52 Torsion 7 9 11 12 179.15636 -0.00053
53 Torsion 8 7 9 10 -0.66267 -0.00022
54 Torsion 8 7 9 11 -179.70089 0.00025
55 Torsion 10 9 11 12 0.25486 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3157.3
Time prior to 1st pass: 3157.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5573090031 -9.92D+02 5.26D-04 7.90D-03 3171.4
d= 0,ls=0.0,diis 2 -522.5584155221 -1.11D-03 9.40D-05 3.63D-04 3184.5
d= 0,ls=0.0,diis 3 -522.5583279062 8.76D-05 6.84D-05 1.29D-03 3197.8
d= 0,ls=0.0,diis 4 -522.5584491732 -1.21D-04 1.59D-05 4.39D-05 3212.0
d= 0,ls=0.0,diis 5 -522.5584524425 -3.27D-06 7.60D-06 1.27D-05 3225.8
d= 0,ls=0.0,diis 6 -522.5584535816 -1.14D-06 3.11D-06 1.42D-06 3240.1
d= 0,ls=0.0,diis 7 -522.5584537325 -1.51D-07 1.21D-06 2.30D-07 3254.3
Total DFT energy = -522.558453732526
One electron energy = -1617.041573353420
Coulomb energy = 689.684448722141
Exchange-Corr. energy = -65.110933741725
Nuclear repulsion energy = 469.909604640478
Numeric. integr. density = 65.999997965217
Total iterative time = 97.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.963011D+01
MO Center= -4.2D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469646 1 O s
14 0.029880 1 O s 41 -0.028035 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962364D+01
MO Center= -1.4D+00, -4.1D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551331 3 O s 56 0.469648 3 O s
41 -0.031773 2 N s 68 0.030193 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953518D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469646 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495611D+01
MO Center= -5.1D-01, -8.7D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557507 2 N s 29 0.465553 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487284D+01
MO Center= 9.3D-02, 1.7D+00, -8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557311 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485184D+01
MO Center= -3.8D-01, 1.3D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465689 6 N s
128 -0.031651 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479852D+01
MO Center= 6.5D-01, -4.6D-01, -8.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557355 11 N s 238 0.465519 11 N s
Vector 8 Occ=2.000000D+00 E=-1.074900D+01
MO Center= -5.5D-02, -1.1D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563002 5 C s 93 0.462913 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073172D+01
MO Center= 8.4D-01, 6.5D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563069 9 C s 184 0.462861 9 C s
Vector 10 Occ=2.000000D+00 E=-1.641021D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363753 2 N s 6 0.281289 1 O s
60 0.269043 3 O s 41 0.243403 2 N s
10 0.217205 1 O s 64 0.203258 3 O s
37 0.168461 2 N s 14 -0.154718 1 O s
68 -0.144104 3 O s 29 -0.130284 2 N s
Vector 11 Occ=2.000000D+00 E=-1.565741D+00
MO Center= 3.0D-02, 1.0D+00, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.326779 7 N s 124 0.313081 6 N s
128 0.178711 6 N s 155 0.173184 7 N s
97 0.138132 5 C s 188 0.133964 9 C s
242 0.130268 11 N s 246 0.126743 11 N s
147 -0.118414 7 N s 120 -0.113768 6 N s
Vector 12 Occ=2.000000D+00 E=-1.502171D+00
MO Center= -7.0D-01, -1.2D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.383946 3 O s 6 0.372754 1 O s
64 -0.324995 3 O s 10 0.317726 1 O s
68 0.180628 3 O s 14 -0.169050 1 O s
56 0.132487 3 O s 2 -0.128596 1 O s
35 -0.112005 2 N py 43 -0.110574 2 N py
Vector 13 Occ=2.000000D+00 E=-1.483753D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461476 10 O s 219 0.318942 10 O s
188 0.267079 9 C s 211 -0.160411 10 O s
124 -0.121663 6 N s 218 0.106099 10 O pz
184 -0.101340 9 C s 210 -0.100366 10 O s
191 -0.092446 9 C pz 187 -0.087806 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401295D+00
MO Center= 3.1D-01, -3.4D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.375791 11 N s 246 0.249671 11 N s
97 0.239652 5 C s 151 -0.201870 7 N s
238 -0.137694 11 N s 6 -0.113919 1 O s
124 -0.109704 6 N s 215 -0.103049 10 O s
10 -0.099023 1 O s 93 -0.089597 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321706D+00
MO Center= -2.0D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.254841 2 N s 242 -0.217508 11 N s
37 0.212275 2 N s 97 0.208035 5 C s
60 -0.194972 3 O s 246 -0.181614 11 N s
64 -0.170649 3 O s 6 -0.165864 1 O s
41 -0.144580 2 N s 10 -0.136809 1 O s
Vector 16 Occ=2.000000D+00 E=-1.212875D+00
MO Center= -7.1D-02, 8.1D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.310171 7 N s 155 0.265816 7 N s
124 -0.262974 6 N s 128 -0.252585 6 N s
33 0.186967 2 N s 37 0.140678 2 N s
99 -0.132756 5 C py 196 0.125729 9 C s
41 -0.121262 2 N s 6 -0.120072 1 O s
Vector 17 Occ=2.000000D+00 E=-1.107006D+00
MO Center= 2.2D-01, 3.7D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359734 7 N s 132 -0.289698 6 N s
188 -0.223204 9 C s 196 -0.204543 9 C s
244 -0.153174 11 N py 105 0.144259 5 C s
154 0.139275 7 N pz 242 0.138262 11 N s
192 -0.131383 9 C s 126 0.125029 6 N py
Vector 18 Occ=2.000000D+00 E=-1.086145D+00
MO Center= -2.6D-01, -1.9D-01, 4.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235814 5 C s 33 -0.168545 2 N s
63 0.167266 3 O pz 37 -0.135481 2 N s
60 0.135194 3 O s 245 0.134007 11 N pz
64 0.127292 3 O s 155 0.122180 7 N s
36 -0.121076 2 N pz 101 0.117203 5 C s
Vector 19 Occ=2.000000D+00 E=-1.068540D+00
MO Center= -3.1D-01, -1.1D+00, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.243094 1 O py 35 -0.183567 2 N py
4 0.162732 1 O py 12 0.143205 1 O py
63 0.138429 3 O pz 34 0.129749 2 N px
31 -0.119987 2 N py 275 -0.118747 13 H s
153 -0.108610 7 N py 274 -0.107060 13 H s
Vector 20 Occ=2.000000D+00 E=-1.022283D+00
MO Center= 3.0D-03, -3.7D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.204526 11 N pz 100 0.196613 5 C pz
188 0.155329 9 C s 63 0.151152 3 O pz
34 0.147329 2 N px 241 -0.137778 11 N pz
96 0.133735 5 C pz 243 0.127960 11 N px
249 -0.107664 11 N pz 36 -0.102028 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.818033D-01
MO Center= -1.8D-01, 5.4D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185495 7 N py 36 0.175429 2 N pz
127 0.164968 6 N pz 99 0.164141 5 C py
174 0.133905 8 H s 126 -0.133104 6 N py
149 0.128879 7 N py 128 0.123820 6 N s
154 -0.121571 7 N pz 32 0.118101 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.545003D-01
MO Center= -2.8D-01, -1.8D-01, 5.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.164288 2 N py 98 0.147577 5 C px
36 0.135181 2 N pz 125 0.124768 6 N px
61 0.123771 3 O px 154 0.119668 7 N pz
34 0.113141 2 N px 31 0.107477 2 N py
40 0.103143 2 N pz 126 0.099409 6 N py
Vector 23 Occ=2.000000D+00 E=-9.410724D-01
MO Center= 5.6D-01, 3.0D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258564 11 N py 153 0.198414 7 N py
190 -0.187867 9 C py 265 -0.188523 12 H s
240 0.176284 11 N py 159 0.150549 7 N s
149 0.132549 7 N py 264 -0.131940 12 H s
186 -0.128140 9 C py 132 -0.112771 6 N s
Vector 24 Occ=2.000000D+00 E=-9.111063D-01
MO Center= -9.9D-02, 3.5D-01, 3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.189964 7 N px 125 0.142690 6 N px
156 0.131990 7 N px 61 -0.130900 3 O px
148 0.122766 7 N px 36 -0.116916 2 N pz
64 0.111119 3 O s 189 0.110421 9 C px
127 0.106042 6 N pz 243 0.096575 11 N px
Vector 25 Occ=2.000000D+00 E=-8.902578D-01
MO Center= -5.8D-01, -1.3D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.252330 1 O s 7 0.248374 1 O px
64 0.202953 3 O s 6 0.186911 1 O s
11 0.177559 1 O px 3 0.172371 1 O px
63 -0.172585 3 O pz 60 0.162019 3 O s
37 -0.154478 2 N s 62 0.144812 3 O py
Vector 26 Occ=2.000000D+00 E=-8.510750D-01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432430 10 O s 215 0.294121 10 O s
218 -0.291799 10 O pz 188 -0.223138 9 C s
214 -0.211084 10 O pz 192 -0.184117 9 C s
191 0.164595 9 C pz 216 0.162275 10 O px
222 -0.152017 10 O pz 212 0.117031 10 O px
Vector 27 Occ=2.000000D+00 E=-8.174025D-01
MO Center= 6.0D-01, 7.1D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.187334 10 O px 189 0.179413 9 C px
125 -0.166135 6 N px 243 0.165105 11 N px
152 -0.152415 7 N px 220 0.142017 10 O px
247 0.127641 11 N px 212 0.126294 10 O px
129 -0.121916 6 N px 185 0.121249 9 C px
Vector 28 Occ=2.000000D+00 E=-8.045221D-01
MO Center= -5.4D-01, -8.2D-01, 1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.202954 3 O py 64 0.198965 3 O s
9 0.195649 1 O pz 13 0.166732 1 O pz
7 -0.165386 1 O px 10 -0.165307 1 O s
61 -0.161228 3 O px 66 0.157406 3 O py
132 -0.140906 6 N s 58 0.139942 3 O py
Vector 29 Occ=2.000000D+00 E=-7.899011D-01
MO Center= -2.7D-01, 4.8D-01, 2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.343416 6 N s 124 0.194477 6 N s
61 0.162673 3 O px 101 -0.157022 5 C s
126 0.156822 6 N py 127 0.155406 6 N pz
217 0.149058 10 O py 9 -0.144200 1 O pz
125 -0.133867 6 N px 65 0.131484 3 O px
Vector 30 Occ=2.000000D+00 E=-7.772947D-01
MO Center= -2.5D-01, -7.0D-01, 8.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.243195 1 O pz 13 0.215441 1 O pz
62 -0.177513 3 O py 7 0.169292 1 O px
5 0.166640 1 O pz 66 -0.151355 3 O py
128 0.148991 6 N s 11 0.136514 1 O px
61 -0.132338 3 O px 105 0.131577 5 C s
Vector 31 Occ=2.000000D+00 E=-7.720627D-01
MO Center= -8.7D-02, -3.6D-03, 4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.236776 3 O py 66 0.204657 3 O py
58 0.163011 3 O py 243 -0.158729 11 N px
98 -0.141980 5 C px 216 0.136879 10 O px
247 -0.131983 11 N px 128 -0.112777 6 N s
220 0.107487 10 O px 100 -0.103272 5 C pz
Vector 32 Occ=2.000000D+00 E=-6.997273D-01
MO Center= 9.0D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.356598 10 O py 221 0.288177 10 O py
213 0.245200 10 O py 128 -0.166082 6 N s
159 -0.156996 7 N s 41 0.150220 2 N s
127 -0.118159 6 N pz 154 0.112384 7 N pz
216 -0.111194 10 O px 153 0.093386 7 N py
Vector 33 Occ=2.000000D+00 E=-6.759910D-01
MO Center= 5.5D-02, -4.5D-01, 7.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.198659 11 N px 34 -0.177550 2 N px
247 0.174506 11 N px 38 -0.160368 2 N px
216 -0.156385 10 O px 9 0.150248 1 O pz
13 0.148720 1 O pz 239 0.131578 11 N px
61 0.127769 3 O px 36 -0.126292 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.621528D-01
MO Center= -1.3D-01, 6.3D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.239622 6 N px 125 0.234840 6 N px
156 -0.233191 7 N px 152 -0.222700 7 N px
34 -0.181202 2 N px 38 -0.174868 2 N px
121 0.154746 6 N px 148 -0.145479 7 N px
36 -0.134425 2 N pz 158 -0.134046 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.056913D-01
MO Center= -3.2D-02, 2.5D-01, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.417737 5 C px 98 0.306812 5 C px
129 -0.281683 6 N px 104 0.268248 5 C pz
125 -0.216758 6 N px 94 0.194234 5 C px
38 -0.184596 2 N px 156 0.183435 7 N px
100 0.181193 5 C pz 40 -0.166175 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.647263D-01
MO Center= 7.9D-01, 4.9D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.501112 9 C px 189 0.329226 9 C px
195 0.279901 9 C pz 247 -0.265903 11 N px
220 -0.251919 10 O px 102 0.221532 5 C px
216 -0.212818 10 O px 185 0.210152 9 C px
191 0.186951 9 C pz 243 -0.168533 11 N px
Vector 37 Occ=0.000000D+00 E=-3.494066D-01
MO Center= -6.2D-01, -1.3D+00, 1.5D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.144208 2 N s 68 -0.555523 3 O s
37 0.539712 2 N s 14 -0.425590 1 O s
10 -0.422392 1 O s 64 -0.422979 3 O s
84 0.335790 4 H s 132 -0.325828 6 N s
276 0.281526 13 H s 33 0.215674 2 N s
Vector 38 Occ=0.000000D+00 E=-3.415935D-01
MO Center= -4.9D-01, -7.8D-01, 1.1D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.659593 6 N s 68 0.637715 3 O s
14 -0.540024 1 O s 276 0.473133 13 H s
10 -0.386440 1 O s 41 -0.385359 2 N s
64 0.373705 3 O s 84 -0.364472 4 H s
128 0.340062 6 N s 159 -0.337169 7 N s
Vector 39 Occ=0.000000D+00 E=-3.233495D-01
MO Center= 3.0D-01, 2.8D-01, -6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.721387 6 N s 196 -0.708903 9 C s
155 0.604633 7 N s 41 0.546263 2 N s
192 -0.522130 9 C s 246 0.501858 11 N s
266 -0.437964 12 H s 37 0.404134 2 N s
162 -0.371862 7 N pz 14 -0.357424 1 O s
Vector 40 Occ=0.000000D+00 E=-3.120458D-01
MO Center= -6.4D-01, -1.0D+00, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.548509 2 N s 37 1.040017 2 N s
159 -0.855503 7 N s 105 -0.711423 5 C s
84 -0.468073 4 H s 44 -0.396178 2 N pz
134 0.392425 6 N py 33 0.388652 2 N s
276 -0.367423 13 H s 16 -0.348342 1 O py
Vector 41 Occ=0.000000D+00 E=-2.906080D-01
MO Center= -6.8D-02, 9.7D-01, -3.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.868916 5 C s 175 -0.673103 8 H s
41 0.492837 2 N s 192 -0.472870 9 C s
155 0.411186 7 N s 159 0.394252 7 N s
84 -0.358691 4 H s 132 -0.349492 6 N s
44 -0.326694 2 N pz 176 -0.299727 8 H s
Vector 42 Occ=0.000000D+00 E=-2.838587D-01
MO Center= 2.2D-01, 2.7D-02, -2.4D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.653196 9 C s 266 -0.620931 12 H s
105 0.530851 5 C s 159 -0.505629 7 N s
132 0.469197 6 N s 276 -0.449160 13 H s
108 0.433210 5 C pz 192 -0.406442 9 C s
101 -0.343718 5 C s 135 -0.341554 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.568988D-01
MO Center= -2.3D-01, -1.1D+00, 4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.522510 6 N s 159 -0.991450 7 N s
196 -0.891030 9 C s 84 0.748854 4 H s
276 -0.652917 13 H s 14 0.561613 1 O s
266 0.534071 12 H s 162 -0.529785 7 N pz
68 -0.525167 3 O s 250 -0.486847 11 N s
Vector 44 Occ=0.000000D+00 E=-2.431291D-01
MO Center= 1.6D-01, 1.0D-01, -5.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.560228 9 C s 105 -0.864427 5 C s
108 0.838569 5 C pz 192 0.714853 9 C s
132 -0.592924 6 N s 250 0.498412 11 N s
253 0.450322 11 N pz 199 0.447615 9 C pz
162 0.427849 7 N pz 106 0.335567 5 C px
Vector 45 Occ=0.000000D+00 E=-2.368562D-01
MO Center= 1.5D-01, 6.2D-01, -3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.335887 9 C s 105 -1.030668 5 C s
192 0.858633 9 C s 68 -0.847568 3 O s
84 0.701100 4 H s 14 0.696672 1 O s
276 -0.579795 13 H s 107 -0.543905 5 C py
108 -0.536433 5 C pz 128 0.429706 6 N s
Vector 46 Occ=0.000000D+00 E=-2.302389D-01
MO Center= 5.3D-01, 1.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.548320 5 C pz 41 1.457747 2 N s
159 1.210734 7 N s 106 1.036551 5 C px
107 0.822778 5 C py 196 -0.822231 9 C s
276 0.822022 13 H s 14 -0.706969 1 O s
199 -0.654845 9 C pz 223 -0.486098 10 O s
Vector 47 Occ=0.000000D+00 E=-2.119463D-01
MO Center= -3.4D-02, -2.6D-02, -1.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.247455 6 N s 41 -2.019892 2 N s
107 -1.887308 5 C py 159 -1.460719 7 N s
14 1.137151 1 O s 101 -0.961813 5 C s
196 0.888772 9 C s 108 0.656479 5 C pz
42 -0.487558 2 N px 162 -0.445813 7 N pz
Vector 48 Occ=0.000000D+00 E=-1.899148D-01
MO Center= 1.2D-01, 4.3D-01, 6.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.124963 6 N s 159 -3.943864 7 N s
135 -1.300647 6 N pz 162 -1.270881 7 N pz
107 -0.806205 5 C py 106 0.692300 5 C px
161 0.650429 7 N py 105 0.578492 5 C s
197 -0.564263 9 C px 41 0.542011 2 N s
Vector 49 Occ=0.000000D+00 E=-1.883419D-01
MO Center= -3.9D-01, 9.9D-02, -3.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.733340 6 N s 159 -6.748307 7 N s
162 -2.015563 7 N pz 135 -1.982845 6 N pz
107 -1.336440 5 C py 105 1.265280 5 C s
160 1.215770 7 N px 161 1.209820 7 N py
133 1.177156 6 N px 253 -1.170942 11 N pz
Vector 50 Occ=0.000000D+00 E=-1.800718D-01
MO Center= -1.8D-02, -5.2D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.090545 6 N s 196 -1.775347 9 C s
159 -1.741086 7 N s 105 1.539379 5 C s
41 1.082413 2 N s 162 -1.060697 7 N pz
276 1.016117 13 H s 42 -0.977993 2 N px
14 -0.956302 1 O s 251 0.873846 11 N px
Vector 51 Occ=0.000000D+00 E=-1.738866D-01
MO Center= 1.2D-01, 6.5D-01, -2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.928559 5 C pz 68 1.911813 3 O s
41 -1.848324 2 N s 250 1.846265 11 N s
84 -1.360240 4 H s 159 -1.166609 7 N s
196 1.060300 9 C s 105 -1.005312 5 C s
106 -0.949341 5 C px 134 0.932476 6 N py
Vector 52 Occ=0.000000D+00 E=-1.599683D-01
MO Center= 3.1D-02, -1.1D+00, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.996549 9 C s 14 -1.535783 1 O s
276 1.418862 13 H s 101 -1.058181 5 C s
198 -1.026176 9 C py 250 -0.959556 11 N s
277 -0.939853 13 H s 134 -0.916762 6 N py
42 -0.845168 2 N px 197 -0.751081 9 C px
Vector 53 Occ=0.000000D+00 E=-1.557314D-01
MO Center= 9.9D-01, -2.1D-01, -1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.815646 2 N s 196 -2.445089 9 C s
252 -1.875003 11 N py 198 1.584444 9 C py
108 -1.518405 5 C pz 159 1.263280 7 N s
107 1.083689 5 C py 161 -0.985701 7 N py
106 0.970247 5 C px 101 0.884783 5 C s
Vector 54 Occ=0.000000D+00 E=-1.515263D-01
MO Center= -2.4D-01, 4.2D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.952003 9 C s 108 3.853253 5 C pz
159 -3.762300 7 N s 41 -3.259155 2 N s
106 -2.918108 5 C px 132 2.126449 6 N s
135 -1.853480 6 N pz 198 1.058522 9 C py
199 0.991658 9 C pz 267 0.994451 12 H s
Vector 55 Occ=0.000000D+00 E=-1.494895D-01
MO Center= -6.7D-01, -2.2D-01, 1.7D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.626436 7 N s 41 3.914942 2 N s
132 -3.283735 6 N s 68 -2.458462 3 O s
44 2.112403 2 N pz 162 1.469832 7 N pz
85 -1.360726 4 H s 14 -1.298088 1 O s
43 -1.258705 2 N py 196 -1.227123 9 C s
Vector 56 Occ=0.000000D+00 E=-1.256413D-01
MO Center= -6.5D-01, -4.7D-01, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.241490 5 C py 132 2.184030 6 N s
161 1.681625 7 N py 134 -1.545923 6 N py
44 1.345402 2 N pz 277 1.228984 13 H s
196 -1.156557 9 C s 105 1.083006 5 C s
159 -1.063004 7 N s 176 -1.056117 8 H s
Vector 57 Occ=0.000000D+00 E=-1.230904D-01
MO Center= 1.9D-02, -2.8D-01, 5.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.462700 5 C s 159 3.187362 7 N s
132 -2.937565 6 N s 41 -2.164822 2 N s
250 -2.094984 11 N s 267 -1.781260 12 H s
162 1.511960 7 N pz 107 -1.503823 5 C py
176 1.492547 8 H s 161 -1.423365 7 N py
Vector 58 Occ=0.000000D+00 E=-1.162878D-01
MO Center= 7.2D-01, -8.4D-01, -1.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.200681 9 C s 267 -2.883925 12 H s
132 2.393190 6 N s 159 -2.144038 7 N s
105 -1.828082 5 C s 199 1.707353 9 C pz
68 1.667574 3 O s 42 1.658911 2 N px
252 -1.583489 11 N py 41 -1.382128 2 N s
Vector 59 Occ=0.000000D+00 E=-1.141953D-01
MO Center= -9.0D-01, 7.0D-01, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.098199 11 N s 159 -2.750118 7 N s
132 2.489462 6 N s 160 1.705191 7 N px
176 -1.548337 8 H s 43 -1.524372 2 N py
107 1.529033 5 C py 42 1.340131 2 N px
14 -1.236911 1 O s 161 1.051107 7 N py
Vector 60 Occ=0.000000D+00 E=-1.067084D-01
MO Center= 4.0D-01, 5.0D-01, -9.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.977250 9 C s 105 -8.019115 5 C s
108 6.913386 5 C pz 199 4.789649 9 C pz
41 -4.023005 2 N s 132 3.875407 6 N s
106 -3.284121 5 C px 159 -3.263467 7 N s
107 -2.228830 5 C py 197 -2.119621 9 C px
Vector 61 Occ=0.000000D+00 E=-1.023939D-01
MO Center= 2.1D-01, 1.1D+00, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.793400 5 C s 132 -5.953231 6 N s
159 5.502256 7 N s 196 -3.438988 9 C s
108 -3.132178 5 C pz 199 -2.853683 9 C pz
106 2.141391 5 C px 176 -1.826670 8 H s
68 -1.664767 3 O s 135 1.668138 6 N pz
Vector 62 Occ=0.000000D+00 E=-9.888864D-02
MO Center= 3.7D-02, -2.9D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.440354 9 C s 43 4.581961 2 N py
107 -3.919145 5 C py 14 3.303148 1 O s
159 -3.101717 7 N s 105 -2.924777 5 C s
267 -2.461955 12 H s 41 -2.428351 2 N s
42 -2.298006 2 N px 108 2.238682 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.243852D-02
MO Center= -2.0D-01, 3.3D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.299655 5 C s 196 -6.693002 9 C s
159 -6.369668 7 N s 132 5.045350 6 N s
135 -3.898520 6 N pz 162 -2.667468 7 N pz
250 -2.663814 11 N s 107 2.596482 5 C py
176 2.320112 8 H s 160 2.250825 7 N px
Vector 64 Occ=0.000000D+00 E=-8.239818D-02
MO Center= -2.6D-01, -9.4D-02, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.558773 9 C s 108 6.387905 5 C pz
107 -5.495843 5 C py 41 -4.980993 2 N s
105 -4.473984 5 C s 159 -3.501438 7 N s
250 -3.013538 11 N s 106 -2.948907 5 C px
252 2.806178 11 N py 44 -2.707206 2 N pz
Vector 65 Occ=0.000000D+00 E=-7.074171D-02
MO Center= 3.9D-01, 2.9D-02, 4.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.505383 5 C px 14 2.347082 1 O s
108 2.252935 5 C pz 68 -2.011424 3 O s
42 -1.949194 2 N px 196 1.899883 9 C s
251 -1.841516 11 N px 133 -1.819680 6 N px
43 1.701373 2 N py 253 -1.549205 11 N pz
Vector 66 Occ=0.000000D+00 E=-6.342859D-02
MO Center= -9.4D-02, -1.1D+00, -5.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -5.661141 5 C s 41 5.303320 2 N s
159 5.302303 7 N s 43 -3.149167 2 N py
44 -2.091416 2 N pz 276 -2.084285 13 H s
16 -2.005255 1 O py 198 -1.862711 9 C py
132 1.847877 6 N s 108 1.787161 5 C pz
Vector 67 Occ=0.000000D+00 E=-5.642683D-02
MO Center= -4.8D-03, 1.1D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.912840 7 N s 132 -8.317822 6 N s
105 -5.566205 5 C s 41 4.474860 2 N s
43 3.137506 2 N py 107 -3.029371 5 C py
162 3.033216 7 N pz 135 2.827987 6 N pz
71 2.338060 3 O pz 250 2.248466 11 N s
Vector 68 Occ=0.000000D+00 E=-5.307413D-02
MO Center= 1.3D-01, -5.7D-01, 5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.561442 2 N s 196 -6.899627 9 C s
250 5.603697 11 N s 105 -5.415677 5 C s
101 -2.624133 5 C s 68 -1.996820 3 O s
159 1.919163 7 N s 108 -1.848931 5 C pz
267 1.796689 12 H s 252 1.614527 11 N py
Vector 69 Occ=0.000000D+00 E=-4.846615D-02
MO Center= -9.3D-03, -4.0D-01, -5.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.784775 9 C s 132 -4.190970 6 N s
159 4.015060 7 N s 250 -3.703502 11 N s
253 2.806489 11 N pz 105 -2.356077 5 C s
107 2.162227 5 C py 134 -2.120673 6 N py
44 2.097593 2 N pz 252 -2.090740 11 N py
Vector 70 Occ=0.000000D+00 E=-3.971644D-02
MO Center= -9.8D-03, -4.5D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.483380 5 C s 41 -4.765488 2 N s
196 -3.223896 9 C s 161 2.868670 7 N py
267 -2.658279 12 H s 159 2.626380 7 N s
276 2.638037 13 H s 106 2.352666 5 C px
42 -2.337155 2 N px 15 2.222754 1 O px
Vector 71 Occ=0.000000D+00 E=-3.697916D-02
MO Center= 1.1D-01, -2.4D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 16.691359 5 C s 196 -13.117766 9 C s
159 9.534071 7 N s 41 -6.162447 2 N s
253 -5.420990 11 N pz 108 -4.951471 5 C pz
43 -3.806761 2 N py 132 -3.611560 6 N s
135 3.489181 6 N pz 42 3.422657 2 N px
Vector 72 Occ=0.000000D+00 E=-2.793159D-02
MO Center= -3.3D-01, -8.7D-01, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.348595 7 N s 132 -8.507978 6 N s
250 -5.388149 11 N s 44 -4.774611 2 N pz
41 3.365291 2 N s 135 3.358140 6 N pz
14 -2.833347 1 O s 105 -2.743763 5 C s
43 -2.477954 2 N py 196 2.123305 9 C s
Vector 73 Occ=0.000000D+00 E=-2.106699D-02
MO Center= 4.8D-02, 1.5D-01, 2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.055366 2 N s 108 -6.034418 5 C pz
132 -5.203589 6 N s 107 5.105363 5 C py
105 -4.698084 5 C s 250 -4.350955 11 N s
44 -3.930963 2 N pz 252 -3.841201 11 N py
198 3.307478 9 C py 43 3.014130 2 N py
Vector 74 Occ=0.000000D+00 E=-1.297561D-02
MO Center= -8.2D-01, -8.1D-02, 5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.049056 11 N s 108 9.506019 5 C pz
196 8.838343 9 C s 41 -8.547750 2 N s
159 -7.576155 7 N s 105 -7.059837 5 C s
132 6.521483 6 N s 135 -5.838790 6 N pz
106 -4.875326 5 C px 14 4.633323 1 O s
Vector 75 Occ=0.000000D+00 E=-6.794921D-03
MO Center= 4.8D-01, 4.9D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.199905 6 N s 250 -10.068991 11 N s
162 -5.785937 7 N pz 198 -5.153619 9 C py
159 -4.671094 7 N s 252 3.661664 11 N py
266 3.454579 12 H s 107 -3.316308 5 C py
161 3.295192 7 N py 41 -3.239985 2 N s
Vector 76 Occ=0.000000D+00 E= 1.039724D-02
MO Center= 1.8D-01, 3.8D-01, 4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.206818 11 N s 108 8.539131 5 C pz
105 -8.247910 5 C s 43 -7.551541 2 N py
159 -7.183776 7 N s 68 6.744685 3 O s
14 -6.608060 1 O s 106 -6.514505 5 C px
42 6.272423 2 N px 196 5.229394 9 C s
Vector 77 Occ=0.000000D+00 E= 1.528484D-02
MO Center= -2.7D-01, 2.9D-01, 4.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.079537 2 N s 132 -7.982828 6 N s
196 -7.941937 9 C s 107 7.773634 5 C py
105 6.511228 5 C s 14 -3.389610 1 O s
84 -3.327292 4 H s 68 3.148344 3 O s
71 3.088169 3 O pz 159 2.684676 7 N s
Vector 78 Occ=0.000000D+00 E= 3.052379D-02
MO Center= 4.4D-02, 5.6D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 22.297092 9 C s 132 22.059801 6 N s
41 -16.513432 2 N s 105 -16.420531 5 C s
108 15.169449 5 C pz 159 -14.807186 7 N s
107 -8.045261 5 C py 135 -5.106757 6 N pz
106 -4.672312 5 C px 68 4.006563 3 O s
Vector 79 Occ=0.000000D+00 E= 3.983959D-02
MO Center= 7.8D-01, 7.1D-01, -1.8D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.331398 6 N s 159 -13.902988 7 N s
106 -3.968485 5 C px 196 3.290468 9 C s
162 -3.211339 7 N pz 135 -3.187653 6 N pz
41 -3.129676 2 N s 68 2.422305 3 O s
133 2.285545 6 N px 197 2.263086 9 C px
Vector 80 Occ=0.000000D+00 E= 4.580401D-02
MO Center= 3.9D-02, 3.8D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.973035 2 N py 134 4.564594 6 N py
266 4.489162 12 H s 252 4.215695 11 N py
107 -3.978964 5 C py 14 3.152865 1 O s
250 -3.063231 11 N s 161 -2.781473 7 N py
192 -2.578690 9 C s 41 -2.554401 2 N s
Vector 81 Occ=0.000000D+00 E= 5.282383D-02
MO Center= -7.8D-02, -2.8D-02, 2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.664836 7 N s 132 34.794348 6 N s
41 23.270360 2 N s 196 -11.048069 9 C s
135 -10.529947 6 N pz 108 -10.358413 5 C pz
162 -10.275325 7 N pz 14 -7.700324 1 O s
68 -7.065231 3 O s 105 6.829266 5 C s
Vector 82 Occ=0.000000D+00 E= 7.607537D-02
MO Center= 4.7D-01, 1.1D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.634718 2 N s 132 7.150607 6 N s
223 -6.911888 10 O s 162 -6.469029 7 N pz
134 6.035886 6 N py 43 4.987713 2 N py
196 -4.886652 9 C s 105 4.722239 5 C s
159 -4.657681 7 N s 68 -4.202767 3 O s
Vector 83 Occ=0.000000D+00 E= 8.338790D-02
MO Center= 4.1D-01, 6.9D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.746514 7 N s 132 -27.971015 6 N s
161 -12.046664 7 N py 162 8.277563 7 N pz
135 7.922008 6 N pz 252 -6.496901 11 N py
250 -6.449850 11 N s 44 -5.692629 2 N pz
196 4.770324 9 C s 107 -4.360372 5 C py
Vector 84 Occ=0.000000D+00 E= 8.642302D-02
MO Center= 5.5D-01, 4.3D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.200006 7 N s 132 -22.657838 6 N s
14 -11.235827 1 O s 43 -11.125544 2 N py
134 -10.775257 6 N py 135 10.548674 6 N pz
162 8.381764 7 N pz 250 8.325389 11 N s
105 -7.169580 5 C s 196 6.925707 9 C s
Vector 85 Occ=0.000000D+00 E= 8.936513D-02
MO Center= 1.3D+00, 7.9D-01, -2.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 32.508427 5 C s 196 -30.902067 9 C s
132 -26.808854 6 N s 159 25.023384 7 N s
108 -13.537624 5 C pz 199 -13.158948 9 C pz
106 6.618726 5 C px 197 6.464145 9 C px
14 5.742049 1 O s 162 5.678614 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.428594D-02
MO Center= 6.1D-01, 1.9D-01, -1.0D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 -7.281977 11 N py 159 6.915064 7 N s
266 -5.299690 12 H s 198 -4.901011 9 C py
250 -3.994109 11 N s 267 -3.309045 12 H s
41 -3.143211 2 N s 161 -2.785272 7 N py
132 -2.653161 6 N s 68 2.530665 3 O s
Vector 87 Occ=0.000000D+00 E= 1.137234D-01
MO Center= -2.7D-01, -9.7D-01, 9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.344192 2 N s 159 18.726243 7 N s
132 -18.383923 6 N s 14 -13.693161 1 O s
68 -13.321868 3 O s 196 -12.605112 9 C s
108 -8.962129 5 C pz 105 7.099514 5 C s
44 6.742295 2 N pz 107 6.071314 5 C py
Vector 88 Occ=0.000000D+00 E= 1.155199D-01
MO Center= 1.9D-01, 2.2D-01, -2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.107850 3 O s 159 -8.794936 7 N s
132 8.416723 6 N s 196 7.996074 9 C s
105 -6.513213 5 C s 41 -6.305150 2 N s
44 -5.441022 2 N pz 108 4.959148 5 C pz
42 3.393666 2 N px 106 -3.291118 5 C px
Vector 89 Occ=0.000000D+00 E= 1.552806D-01
MO Center= 1.4D-01, 1.4D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.441636 7 N s 132 -10.595765 6 N s
196 -9.009186 9 C s 14 -8.660990 1 O s
68 7.436167 3 O s 105 6.805861 5 C s
223 6.117189 10 O s 43 -5.189401 2 N py
175 -4.703837 8 H s 42 4.288030 2 N px
Vector 90 Occ=0.000000D+00 E= 1.726401D-01
MO Center= -4.9D-01, -3.6D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.215628 7 N s 132 -35.862648 6 N s
68 -15.435111 3 O s 135 11.990712 6 N pz
14 11.398839 1 O s 43 8.774703 2 N py
162 8.478186 7 N pz 196 -7.832634 9 C s
105 5.726970 5 C s 42 -5.592842 2 N px
Vector 91 Occ=0.000000D+00 E= 2.013755D-01
MO Center= -4.8D-01, -1.4D+00, 1.6D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.574719 6 N s 159 -9.776953 7 N s
43 -9.277128 2 N py 14 -8.983125 1 O s
68 8.303386 3 O s 42 5.538930 2 N px
276 -4.515990 13 H s 16 -3.541273 1 O py
135 -3.068670 6 N pz 107 2.723432 5 C py
Vector 92 Occ=0.000000D+00 E= 2.201175D-01
MO Center= -7.4D-01, -1.0D+00, 1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.795601 7 N s 41 13.077885 2 N s
132 -13.106934 6 N s 196 -11.670333 9 C s
108 -8.882046 5 C pz 105 7.954192 5 C s
44 7.230617 2 N pz 68 -6.117610 3 O s
135 6.012349 6 N pz 134 -4.974645 6 N py
Vector 93 Occ=0.000000D+00 E= 2.422128D-01
MO Center= 6.6D-02, -1.5D-01, 2.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.226563 6 N s 159 -12.091787 7 N s
68 10.619499 3 O s 14 -8.465327 1 O s
42 6.904353 2 N px 43 -6.360086 2 N py
41 -5.820799 2 N s 196 5.478989 9 C s
105 -5.015913 5 C s 106 -4.801036 5 C px
Vector 94 Occ=0.000000D+00 E= 2.526667D-01
MO Center= 9.2D-02, -7.3D-01, 1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.878111 11 N s 105 -7.723724 5 C s
14 7.110420 1 O s 252 -5.952213 11 N py
196 5.828681 9 C s 266 -5.705673 12 H s
68 -5.570868 3 O s 43 5.101298 2 N py
253 5.102499 11 N pz 103 4.763564 5 C py
Vector 95 Occ=0.000000D+00 E= 2.702667D-01
MO Center= 1.0D-01, 5.1D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.603454 6 N s 159 -11.045827 7 N s
250 8.404907 11 N s 41 -6.505047 2 N s
14 5.861686 1 O s 135 -5.864814 6 N pz
42 -4.014230 2 N px 175 -4.026800 8 H s
162 -3.634147 7 N pz 44 3.393185 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.747979D-01
MO Center= 5.2D-01, 4.2D-01, -1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.024870 7 N s 175 -2.836305 8 H s
161 2.511133 7 N py 276 -2.132648 13 H s
196 2.064094 9 C s 266 1.955841 12 H s
84 -1.857311 4 H s 253 1.708422 11 N pz
101 1.649370 5 C s 71 1.615200 3 O pz
Vector 97 Occ=0.000000D+00 E= 2.792414D-01
MO Center= -1.4D-01, -7.9D-02, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -5.543178 11 N s 68 5.112364 3 O s
159 3.984297 7 N s 14 -3.689363 1 O s
132 -3.702374 6 N s 42 3.665993 2 N px
43 -3.484593 2 N py 266 2.445371 12 H s
101 2.429948 5 C s 196 2.411698 9 C s
Vector 98 Occ=0.000000D+00 E= 2.874114D-01
MO Center= 3.6D-01, 5.9D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.163971 11 N s 161 -7.620076 7 N py
175 7.629825 8 H s 266 -6.299745 12 H s
105 -4.810163 5 C s 252 -3.707450 11 N py
14 -3.581582 1 O s 43 -3.343613 2 N py
246 2.949046 11 N s 198 2.864659 9 C py
Vector 99 Occ=0.000000D+00 E= 3.025212D-01
MO Center= 4.3D-01, -1.4D-01, -5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.583066 1 O s 43 5.041427 2 N py
68 -4.396550 3 O s 42 -4.227286 2 N px
105 3.956276 5 C s 196 -3.174190 9 C s
175 -2.175866 8 H s 106 2.071929 5 C px
44 1.811493 2 N pz 161 1.778599 7 N py
Vector 100 Occ=0.000000D+00 E= 3.150851D-01
MO Center= -5.9D-02, -1.7D-02, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.890437 5 C s 104 6.193020 5 C pz
41 -5.512263 2 N s 37 -4.632486 2 N s
250 4.620132 11 N s 108 4.517873 5 C pz
68 -4.319538 3 O s 252 3.917248 11 N py
134 3.884229 6 N py 266 3.816425 12 H s
Vector 101 Occ=0.000000D+00 E= 3.301191D-01
MO Center= 9.4D-02, 2.0D-01, -6.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.692281 7 N s 105 -8.848226 5 C s
196 5.751123 9 C s 135 3.899024 6 N pz
134 -3.672673 6 N py 41 3.593685 2 N s
132 -3.249946 6 N s 107 -2.915466 5 C py
250 -2.909238 11 N s 14 -2.828441 1 O s
Vector 102 Occ=0.000000D+00 E= 3.430278D-01
MO Center= 2.4D-01, 1.3D+00, -9.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.641175 7 N s 162 1.855397 7 N pz
41 1.619938 2 N s 134 -1.440280 6 N py
132 -1.366484 6 N s 135 0.876809 6 N pz
103 -0.844396 5 C py 266 -0.846033 12 H s
105 -0.809797 5 C s 101 0.782380 5 C s
Vector 103 Occ=0.000000D+00 E= 3.503026D-01
MO Center= 1.2D-01, -8.6D-02, -2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.838138 7 N s 101 -7.862060 5 C s
132 -7.716203 6 N s 250 -6.986523 11 N s
68 5.193965 3 O s 194 -5.139549 9 C py
41 -4.893714 2 N s 135 3.538981 6 N pz
253 3.466951 11 N pz 103 3.345823 5 C py
Vector 104 Occ=0.000000D+00 E= 3.682749D-01
MO Center= -5.6D-02, -3.0D-01, 3.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.294771 1 O s 41 -7.598668 2 N s
43 6.165623 2 N py 250 5.013735 11 N s
132 -4.898610 6 N s 159 4.127602 7 N s
105 -4.036337 5 C s 195 -4.050653 9 C pz
101 -3.574731 5 C s 252 3.039147 11 N py
Vector 105 Occ=0.000000D+00 E= 3.765087D-01
MO Center= 2.0D-01, 2.2D-01, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.733386 2 N s 196 -7.509627 9 C s
14 -5.844397 1 O s 68 -5.705659 3 O s
108 -5.313581 5 C pz 192 5.166399 9 C s
104 3.592663 5 C pz 107 3.354114 5 C py
194 -3.200794 9 C py 105 3.135136 5 C s
Vector 106 Occ=0.000000D+00 E= 3.853987D-01
MO Center= -2.2D-01, 7.1D-01, -1.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 3.776848 5 C py 250 3.784907 11 N s
68 3.661347 3 O s 43 -3.164545 2 N py
162 -3.097634 7 N pz 101 -2.952967 5 C s
44 -2.905703 2 N pz 128 -2.887190 6 N s
103 2.872026 5 C py 105 -2.813627 5 C s
Vector 107 Occ=0.000000D+00 E= 4.153740D-01
MO Center= 2.0D-02, 5.8D-02, -3.5D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.280725 5 C s 196 -12.056088 9 C s
101 10.048457 5 C s 108 -8.545592 5 C pz
132 -6.997902 6 N s 250 -6.825816 11 N s
223 5.993318 10 O s 159 5.455893 7 N s
44 5.046028 2 N pz 195 4.708705 9 C pz
Vector 108 Occ=0.000000D+00 E= 4.262454D-01
MO Center= 3.7D-01, 1.1D-01, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.386592 5 C s 196 -7.540726 9 C s
101 6.327534 5 C s 108 -5.916594 5 C pz
132 -4.542938 6 N s 68 -4.184692 3 O s
44 4.047100 2 N pz 41 3.714824 2 N s
250 -3.382088 11 N s 159 3.178320 7 N s
Vector 109 Occ=0.000000D+00 E= 4.346840D-01
MO Center= -1.7D-01, 2.3D-01, 2.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.726932 2 N s 159 -8.329260 7 N s
252 -7.372033 11 N py 161 -6.718323 7 N py
134 6.163967 6 N py 250 -6.191171 11 N s
104 -5.870299 5 C pz 175 5.549810 8 H s
107 5.174501 5 C py 128 -5.004280 6 N s
Vector 110 Occ=0.000000D+00 E= 4.545509D-01
MO Center= -2.0D-01, 7.0D-01, 3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.058605 2 N s 159 -3.932132 7 N s
101 -3.606382 5 C s 192 -3.541705 9 C s
43 3.482619 2 N py 132 3.169139 6 N s
135 -3.156118 6 N pz 223 3.046178 10 O s
42 -2.897006 2 N px 68 -2.687341 3 O s
Vector 111 Occ=0.000000D+00 E= 4.599436D-01
MO Center= -1.2D-01, 1.1D-01, 3.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -6.623960 10 O s 196 6.479623 9 C s
192 6.201401 9 C s 101 4.860035 5 C s
132 -4.705684 6 N s 68 4.131632 3 O s
105 -4.118271 5 C s 43 -3.954892 2 N py
195 -3.920407 9 C pz 108 3.896415 5 C pz
Vector 112 Occ=0.000000D+00 E= 4.814086D-01
MO Center= 2.3D-01, -6.5D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.599773 9 C s 101 7.264354 5 C s
250 -6.440135 11 N s 196 5.464665 9 C s
252 -5.002216 11 N py 223 -4.733002 10 O s
219 -2.973858 10 O s 195 -2.796302 9 C pz
161 -2.772162 7 N py 248 -2.604312 11 N py
Vector 113 Occ=0.000000D+00 E= 4.882680D-01
MO Center= 1.4D-01, 2.2D-01, 4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.206611 6 N s 159 -5.529311 7 N s
41 -5.417131 2 N s 192 -4.642153 9 C s
250 3.119320 11 N s 103 -3.083557 5 C py
101 -2.668733 5 C s 105 -2.611840 5 C s
223 2.140632 10 O s 248 2.065210 11 N py
Vector 114 Occ=0.000000D+00 E= 4.939041D-01
MO Center= -2.3D-02, -1.5D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.559301 6 N s 159 -12.604000 7 N s
41 -11.114214 2 N s 135 -5.948222 6 N pz
103 -5.514724 5 C py 196 4.238943 9 C s
108 3.882283 5 C pz 162 -3.848832 7 N pz
44 3.107910 2 N pz 252 -2.959089 11 N py
Vector 115 Occ=0.000000D+00 E= 5.085982D-01
MO Center= -8.5D-01, -2.0D-01, 1.7D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -24.862166 7 N s 132 22.813075 6 N s
105 -8.188223 5 C s 196 6.843318 9 C s
135 -6.731620 6 N pz 41 5.594151 2 N s
192 5.362120 9 C s 162 -5.086430 7 N pz
223 -3.880418 10 O s 161 3.723817 7 N py
Vector 116 Occ=0.000000D+00 E= 5.202472D-01
MO Center= 5.9D-02, 1.1D+00, -7.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.383873 6 N s 223 -6.945478 10 O s
159 -5.683669 7 N s 195 -5.095600 9 C pz
250 4.681721 11 N s 162 -3.969826 7 N pz
134 3.521134 6 N py 157 -3.476687 7 N py
158 3.137247 7 N pz 128 -2.763151 6 N s
Vector 117 Occ=0.000000D+00 E= 5.391755D-01
MO Center= 2.3D-01, -5.7D-02, -4.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.950978 7 N s 132 -11.220009 6 N s
192 -8.770713 9 C s 196 -7.482149 9 C s
250 6.943093 11 N s 41 -6.861539 2 N s
105 3.896778 5 C s 161 -3.717607 7 N py
248 3.436855 11 N py 157 -3.237644 7 N py
Vector 118 Occ=0.000000D+00 E= 5.496481D-01
MO Center= 3.8D-02, -2.1D-02, -9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.356875 7 N s 132 -4.775972 6 N s
68 -2.209337 3 O s 135 1.628252 6 N pz
67 1.536335 3 O pz 162 1.446312 7 N pz
247 1.345309 11 N px 83 -1.273286 4 H s
134 -1.154865 6 N py 39 1.129192 2 N py
Vector 119 Occ=0.000000D+00 E= 5.625014D-01
MO Center= 9.3D-02, -2.1D-02, 3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.805915 7 N s 132 -5.134431 6 N s
196 -2.549806 9 C s 194 -2.004881 9 C py
135 1.742643 6 N pz 41 1.349485 2 N s
10 1.302948 1 O s 108 -1.300394 5 C pz
275 -1.223779 13 H s 249 1.179900 11 N pz
Vector 120 Occ=0.000000D+00 E= 5.926088D-01
MO Center= 1.1D-01, -9.2D-02, 4.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.150723 7 N s 132 -13.162423 6 N s
41 -8.123245 2 N s 155 -5.658795 7 N s
250 4.811171 11 N s 162 4.173989 7 N pz
246 -3.601085 11 N s 101 3.504916 5 C s
135 3.393651 6 N pz 130 3.273422 6 N py
Vector 121 Occ=0.000000D+00 E= 6.014626D-01
MO Center= -5.6D-01, -6.1D-01, 1.1D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.079000 2 N py 68 -3.025630 3 O s
132 2.852821 6 N s 14 2.625163 1 O s
161 -2.394757 7 N py 134 2.289680 6 N py
42 -2.076801 2 N px 103 -1.999712 5 C py
252 -1.883026 11 N py 135 -1.716426 6 N pz
Vector 122 Occ=0.000000D+00 E= 6.289787D-01
MO Center= 7.7D-02, -4.3D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.903881 6 N s 159 -6.583176 7 N s
196 6.072530 9 C s 105 -5.957984 5 C s
104 -5.403652 5 C pz 250 -5.077209 11 N s
43 4.908451 2 N py 101 -4.378853 5 C s
41 3.871471 2 N s 246 -3.751138 11 N s
Vector 123 Occ=0.000000D+00 E= 6.475916D-01
MO Center= 1.1D-01, -2.5D-02, 1.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.167683 6 N s 159 -4.445884 7 N s
250 -4.109655 11 N s 155 -4.047662 7 N s
161 -3.405072 7 N py 103 -3.314071 5 C py
175 3.146490 8 H s 252 -2.881174 11 N py
192 2.682483 9 C s 10 2.604214 1 O s
Vector 124 Occ=0.000000D+00 E= 6.522580D-01
MO Center= -9.8D-02, 2.9D-01, 3.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.966648 6 N s 159 -16.585126 7 N s
196 8.346591 9 C s 105 -7.354908 5 C s
192 5.048333 9 C s 41 -4.867417 2 N s
246 -4.504764 11 N s 108 4.206810 5 C pz
37 -4.116856 2 N s 103 -4.107170 5 C py
Vector 125 Occ=0.000000D+00 E= 6.746623D-01
MO Center= -4.0D-01, -3.4D-01, 5.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.860722 6 N s 68 -4.977819 3 O s
250 -4.865471 11 N s 196 4.723591 9 C s
159 -4.337234 7 N s 107 -3.924747 5 C py
105 -3.693783 5 C s 103 -3.398389 5 C py
252 -3.248082 11 N py 155 -3.144010 7 N s
Vector 126 Occ=0.000000D+00 E= 6.891156D-01
MO Center= 4.3D-01, 1.4D-01, -6.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.273256 1 O s 68 -2.803516 3 O s
195 -2.753387 9 C pz 250 2.716539 11 N s
155 2.631314 7 N s 43 2.378754 2 N py
41 -1.999675 2 N s 248 1.951249 11 N py
252 1.899842 11 N py 38 -1.847864 2 N px
Vector 127 Occ=0.000000D+00 E= 6.964960D-01
MO Center= -2.7D-01, -1.0D+00, 7.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.919762 7 N s 41 -4.980986 2 N s
101 4.995552 5 C s 246 -4.812646 11 N s
132 -4.759625 6 N s 196 4.341136 9 C s
105 -3.320103 5 C s 108 3.054768 5 C pz
40 2.634340 2 N pz 64 -2.569607 3 O s
Vector 128 Occ=0.000000D+00 E= 7.070359D-01
MO Center= -5.5D-02, 2.3D-01, 9.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.845420 6 N s 14 5.680905 1 O s
101 -4.896045 5 C s 195 -4.403442 9 C pz
246 4.386215 11 N s 103 -4.101031 5 C py
39 3.918930 2 N py 159 -3.865452 7 N s
223 -3.787087 10 O s 43 3.370738 2 N py
Vector 129 Occ=0.000000D+00 E= 7.137079D-01
MO Center= -1.7D-01, 2.8D-01, 2.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.741564 7 N s 132 10.794141 6 N s
161 6.111836 7 N py 196 6.047799 9 C s
105 -4.668431 5 C s 246 -4.244143 11 N s
175 -3.130301 8 H s 104 -3.036334 5 C pz
155 2.849696 7 N s 199 2.247404 9 C pz
Vector 130 Occ=0.000000D+00 E= 7.189855D-01
MO Center= -2.0D-01, -3.6D-01, 4.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.427840 9 C s 41 -7.376626 2 N s
108 6.339869 5 C pz 105 -6.004722 5 C s
37 5.963575 2 N s 192 5.371843 9 C s
132 5.272490 6 N s 101 -4.631241 5 C s
159 -3.675703 7 N s 106 -3.203200 5 C px
Vector 131 Occ=0.000000D+00 E= 7.447806D-01
MO Center= -3.2D-01, -4.9D-01, 5.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.981871 1 O s 68 -4.727479 3 O s
101 -4.671672 5 C s 39 4.459501 2 N py
250 4.371004 11 N s 43 3.952769 2 N py
155 3.972440 7 N s 159 -3.846924 7 N s
252 3.047072 11 N py 192 -2.963177 9 C s
Vector 132 Occ=0.000000D+00 E= 7.696270D-01
MO Center= -3.9D-01, -1.2D-01, 7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.186235 7 N s 132 -10.055914 6 N s
101 5.566602 5 C s 135 4.777901 6 N pz
134 -3.522836 6 N py 162 3.285060 7 N pz
196 3.015299 9 C s 38 -2.794403 2 N px
41 -2.622938 2 N s 246 -2.555937 11 N s
Vector 133 Occ=0.000000D+00 E= 7.850803D-01
MO Center= -5.2D-01, -4.9D-01, 1.0D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.162190 6 N s 159 -8.020476 7 N s
101 6.809903 5 C s 246 -5.214171 11 N s
44 4.862692 2 N pz 161 4.590384 7 N py
68 -4.398922 3 O s 43 -3.901815 2 N py
14 -3.605504 1 O s 41 2.966715 2 N s
Vector 134 Occ=0.000000D+00 E= 7.902755D-01
MO Center= 1.4D-01, 1.1D-02, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.942625 6 N s 159 -12.949988 7 N s
68 5.802168 3 O s 101 -5.471095 5 C s
192 4.586591 9 C s 135 -4.366209 6 N pz
14 -3.503883 1 O s 162 -2.986209 7 N pz
40 -2.885505 2 N pz 38 2.852681 2 N px
Vector 135 Occ=0.000000D+00 E= 8.068889D-01
MO Center= 8.5D-03, -1.5D-01, 7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.196256 6 N s 159 -7.304268 7 N s
37 -5.319445 2 N s 14 4.211608 1 O s
41 -4.128580 2 N s 101 2.918405 5 C s
10 2.597330 1 O s 246 -2.459001 11 N s
250 -2.415244 11 N s 103 -2.393051 5 C py
Vector 136 Occ=0.000000D+00 E= 8.167169D-01
MO Center= 1.2D+00, 6.9D-01, -2.3D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.325750 3 O s 192 3.135130 9 C s
14 -3.028846 1 O s 42 2.802059 2 N px
220 2.217034 10 O px 43 -1.759461 2 N py
106 -1.745759 5 C px 197 1.654375 9 C px
101 -1.547310 5 C s 224 -1.475833 10 O px
Vector 137 Occ=0.000000D+00 E= 8.264042D-01
MO Center= 1.2D+00, 5.5D-01, -2.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.058015 9 C s 105 7.876853 5 C s
196 -6.443542 9 C s 223 -6.084163 10 O s
219 -5.084703 10 O s 159 4.915413 7 N s
41 4.511736 2 N s 104 -4.405452 5 C pz
132 -4.407159 6 N s 199 -4.415858 9 C pz
Vector 138 Occ=0.000000D+00 E= 8.487521D-01
MO Center= 8.4D-01, 4.9D-01, -1.7D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.679490 5 C s 196 -3.696420 9 C s
246 -3.473431 11 N s 198 2.863960 9 C py
192 2.696456 9 C s 101 2.637515 5 C s
108 -2.408387 5 C pz 103 -2.160368 5 C py
221 1.995739 10 O py 225 -1.893589 10 O py
Vector 139 Occ=0.000000D+00 E= 8.620764D-01
MO Center= 2.0D-01, 5.4D-01, -3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.546182 7 N s 14 -1.951546 1 O s
132 -1.617505 6 N s 41 1.279740 2 N s
43 -1.218166 2 N py 134 -1.138546 6 N py
37 1.129297 2 N s 102 -1.086997 5 C px
105 -1.037430 5 C s 135 0.945908 6 N pz
Vector 140 Occ=0.000000D+00 E= 8.992544D-01
MO Center= 1.1D-01, 1.8D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.778146 6 N s 159 -8.575492 7 N s
105 -7.475438 5 C s 196 6.298312 9 C s
250 5.811314 11 N s 155 5.707704 7 N s
246 5.468044 11 N s 103 5.369767 5 C py
128 -5.125951 6 N s 108 4.471888 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.174514D-01
MO Center= -6.8D-02, 1.4D-02, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.635108 7 N s 132 11.493704 6 N s
101 6.248233 5 C s 128 -5.005531 6 N s
68 4.362477 3 O s 196 3.926892 9 C s
155 3.652581 7 N s 135 -3.631784 6 N pz
103 3.586597 5 C py 162 -3.143065 7 N pz
Vector 142 Occ=0.000000D+00 E= 9.385437D-01
MO Center= 7.2D-03, -3.7D-01, 2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.715196 5 C s 192 -6.222974 9 C s
249 -5.042312 11 N pz 128 -4.504760 6 N s
104 -4.071478 5 C pz 195 -3.636230 9 C pz
155 3.324295 7 N s 14 3.218889 1 O s
194 3.102669 9 C py 247 2.981009 11 N px
Vector 143 Occ=0.000000D+00 E= 9.621055D-01
MO Center= -3.2D-01, -5.7D-01, 5.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.837655 2 N s 104 -5.929936 5 C pz
159 -4.846144 7 N s 41 4.704391 2 N s
196 4.613032 9 C s 105 -4.314202 5 C s
250 -4.231218 11 N s 246 -3.906480 11 N s
102 3.292900 5 C px 132 3.131824 6 N s
Vector 144 Occ=0.000000D+00 E= 9.758368D-01
MO Center= -5.5D-01, -5.8D-01, 1.4D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.947384 6 N s 246 -3.465959 11 N s
104 -2.859019 5 C pz 250 -2.660465 11 N s
68 2.407783 3 O s 84 2.357181 4 H s
155 -2.299859 7 N s 10 -2.256470 1 O s
41 -2.255477 2 N s 64 -2.068216 3 O s
Vector 145 Occ=0.000000D+00 E= 1.003376D+00
MO Center= 3.4D-01, -5.1D-01, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.850086 7 N s 192 -9.574083 9 C s
101 9.468748 5 C s 132 -9.240760 6 N s
249 -6.119989 11 N pz 194 4.030348 9 C py
162 3.294029 7 N pz 105 3.214237 5 C s
135 3.138812 6 N pz 37 -3.026447 2 N s
Vector 146 Occ=0.000000D+00 E= 1.022834D+00
MO Center= 5.5D-02, 1.6D-01, -5.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.758100 7 N s 132 -7.324957 6 N s
128 6.051965 6 N s 158 -5.037098 7 N pz
192 -4.384332 9 C s 194 -3.830057 9 C py
101 3.734613 5 C s 37 -2.970115 2 N s
156 2.945728 7 N px 103 -2.509464 5 C py
Vector 147 Occ=0.000000D+00 E= 1.037417D+00
MO Center= 2.4D-01, 3.5D-01, -6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.695433 7 N s 161 -3.563808 7 N py
132 -2.961245 6 N s 128 2.747119 6 N s
252 -2.686047 11 N py 175 2.524319 8 H s
101 2.398182 5 C s 266 -2.274652 12 H s
155 -2.209109 7 N s 250 -2.089661 11 N s
Vector 148 Occ=0.000000D+00 E= 1.055837D+00
MO Center= 2.5D-01, 6.8D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.881777 6 N s 158 -4.434710 7 N pz
192 -3.843171 9 C s 266 3.364419 12 H s
41 -3.320421 2 N s 252 3.266297 11 N py
159 3.037893 7 N s 156 2.773253 7 N px
175 -2.702749 8 H s 68 2.384481 3 O s
Vector 149 Occ=0.000000D+00 E= 1.074505D+00
MO Center= -8.8D-02, -6.3D-01, 4.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.187758 11 N s 246 4.981315 11 N s
194 3.865915 9 C py 128 -3.398601 6 N s
266 -3.150194 12 H s 158 2.519847 7 N pz
253 -2.202400 11 N pz 84 2.033997 4 H s
43 -1.748641 2 N py 276 -1.746524 13 H s
Vector 150 Occ=0.000000D+00 E= 1.079555D+00
MO Center= 3.0D-01, 4.6D-01, -6.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 5.070415 11 N s 250 4.837171 11 N s
155 -4.482232 7 N s 159 -4.139727 7 N s
128 3.921129 6 N s 266 -3.239943 12 H s
175 3.159236 8 H s 192 -2.858554 9 C s
158 -2.627151 7 N pz 161 -2.117372 7 N py
Vector 151 Occ=0.000000D+00 E= 1.120001D+00
MO Center= -5.6D-02, -3.0D-01, 2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.355542 5 C s 192 -5.073031 9 C s
248 4.249965 11 N py 249 -4.224063 11 N pz
103 -4.171970 5 C py 194 3.791240 9 C py
41 -3.038790 2 N s 155 -2.810535 7 N s
68 2.405987 3 O s 39 2.390271 2 N py
Vector 152 Occ=0.000000D+00 E= 1.172259D+00
MO Center= 3.3D-01, 6.7D-01, -8.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.017621 6 N s 101 4.503460 5 C s
159 -4.448347 7 N s 14 4.216878 1 O s
175 -3.905714 8 H s 41 -3.884233 2 N s
103 -3.054533 5 C py 249 -2.981106 11 N pz
161 2.930343 7 N py 219 -2.801810 10 O s
Vector 153 Occ=0.000000D+00 E= 1.178313D+00
MO Center= 1.4D-01, 6.2D-01, -4.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.362879 2 N s 68 -2.015017 3 O s
14 -1.746567 1 O s 44 1.502548 2 N pz
132 1.169566 6 N s 196 -1.052715 9 C s
249 -0.990414 11 N pz 155 0.932030 7 N s
108 -0.913909 5 C pz 175 -0.899319 8 H s
Vector 154 Occ=0.000000D+00 E= 1.234302D+00
MO Center= -5.2D-01, -3.1D-01, 7.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.466710 3 O s 41 -10.257156 2 N s
132 4.699509 6 N s 159 -3.871640 7 N s
64 -3.784209 3 O s 42 3.258919 2 N px
44 -2.682300 2 N pz 250 -2.625045 11 N s
248 -2.350999 11 N py 194 -2.248087 9 C py
Vector 155 Occ=0.000000D+00 E= 1.242032D+00
MO Center= 1.7D-02, -6.9D-01, 5.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.636432 2 N s 14 -10.885626 1 O s
10 4.082006 1 O s 43 -3.304338 2 N py
108 -3.221493 5 C pz 68 -3.164721 3 O s
132 -3.092679 6 N s 250 -2.884789 11 N s
196 -2.827469 9 C s 159 2.744385 7 N s
Vector 156 Occ=0.000000D+00 E= 1.266525D+00
MO Center= 2.8D-01, 5.5D-01, -7.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.252039 2 N s 159 3.785531 7 N s
132 -3.553570 6 N s 192 -3.309430 9 C s
157 -3.228597 7 N py 196 -3.107045 9 C s
161 -2.876767 7 N py 250 -2.764713 11 N s
104 -2.688155 5 C pz 39 2.668500 2 N py
Vector 157 Occ=0.000000D+00 E= 1.278007D+00
MO Center= -5.3D-02, -8.5D-02, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.154968 1 O s 192 -7.778840 9 C s
43 6.219863 2 N py 68 -5.804308 3 O s
41 -4.884513 2 N s 101 -4.043789 5 C s
155 3.992598 7 N s 248 3.902705 11 N py
42 -3.820155 2 N px 157 -3.374305 7 N py
Vector 158 Occ=0.000000D+00 E= 1.316128D+00
MO Center= 3.1D-01, 7.3D-01, -8.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.747998 9 C s 159 -5.066908 7 N s
105 -4.901854 5 C s 132 4.646659 6 N s
246 -4.443306 11 N s 175 3.254738 8 H s
103 -2.917340 5 C py 161 -2.831926 7 N py
157 -2.736295 7 N py 155 2.614896 7 N s
Vector 159 Occ=0.000000D+00 E= 1.320910D+00
MO Center= -1.3D-01, -4.6D-01, 3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.419480 9 C s 68 -6.410514 3 O s
41 5.659520 2 N s 246 -3.480281 11 N s
37 3.225497 2 N s 248 -2.794869 11 N py
219 -2.776252 10 O s 43 2.356386 2 N py
159 1.951732 7 N s 252 -1.919022 11 N py
Vector 160 Occ=0.000000D+00 E= 1.322393D+00
MO Center= -4.3D-01, -3.1D-01, 8.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.603113 3 O s 41 5.131364 2 N s
14 3.169912 1 O s 132 -2.790474 6 N s
43 2.767606 2 N py 42 -2.443822 2 N px
219 -2.426487 10 O s 195 -2.345293 9 C pz
64 1.986530 3 O s 159 1.752934 7 N s
Vector 161 Occ=0.000000D+00 E= 1.359686D+00
MO Center= 7.6D-02, -3.4D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 13.444054 2 N s 101 -11.292332 5 C s
104 -9.473150 5 C pz 192 6.946137 9 C s
103 6.587398 5 C py 40 -6.245830 2 N pz
105 -5.517745 5 C s 219 -5.522093 10 O s
39 4.828043 2 N py 102 4.304712 5 C px
Vector 162 Occ=0.000000D+00 E= 1.368882D+00
MO Center= -1.3D-02, -1.1D-02, 6.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.175560 3 O s 192 -3.966735 9 C s
128 3.336787 6 N s 101 -3.246698 5 C s
14 -3.066597 1 O s 104 -3.035055 5 C pz
39 2.965199 2 N py 105 -2.611855 5 C s
196 2.559530 9 C s 37 2.532343 2 N s
Vector 163 Occ=0.000000D+00 E= 1.395874D+00
MO Center= 4.0D-01, -1.6D-01, -6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.065337 1 O s 68 -8.089038 3 O s
132 -7.534737 6 N s 159 6.236111 7 N s
43 6.114449 2 N py 219 5.746277 10 O s
101 5.501300 5 C s 195 5.511444 9 C pz
105 4.988582 5 C s 248 -4.503174 11 N py
Vector 164 Occ=0.000000D+00 E= 1.407450D+00
MO Center= 5.5D-02, 4.3D-01, -3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.801086 5 C s 128 -7.405432 6 N s
37 -4.832666 2 N s 192 4.317937 9 C s
158 3.871914 7 N pz 157 -3.541706 7 N py
219 -3.379789 10 O s 252 -2.877920 11 N py
266 -2.773496 12 H s 174 2.744859 8 H s
Vector 165 Occ=0.000000D+00 E= 1.451591D+00
MO Center= -5.1D-01, -7.5D-01, 1.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.219756 5 C s 246 -4.275134 11 N s
103 -3.914091 5 C py 250 -3.121307 11 N s
38 -3.009326 2 N px 39 2.981474 2 N py
104 -2.941140 5 C pz 249 -2.857514 11 N pz
64 -2.841224 3 O s 10 2.810297 1 O s
Vector 166 Occ=0.000000D+00 E= 1.469505D+00
MO Center= -1.2D-01, -6.7D-02, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.857011 6 N s 101 5.500729 5 C s
37 -3.754555 2 N s 155 3.014348 7 N s
132 -2.729737 6 N s 41 -2.585095 2 N s
131 2.105233 6 N pz 161 -1.602621 7 N py
159 1.548459 7 N s 252 -1.491330 11 N py
Vector 167 Occ=0.000000D+00 E= 1.505297D+00
MO Center= 3.0D-01, 6.4D-01, -7.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.220042 6 N s 101 -5.415363 5 C s
155 -4.830056 7 N s 105 -3.494200 5 C s
246 -3.403415 11 N s 196 3.266334 9 C s
37 2.935043 2 N s 219 -2.789027 10 O s
131 -2.626166 6 N pz 248 2.637181 11 N py
Vector 168 Occ=0.000000D+00 E= 1.552253D+00
MO Center= 1.7D-01, -3.0D-01, -7.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.024676 5 C s 37 6.451998 2 N s
41 5.584362 2 N s 265 -3.978296 12 H s
246 3.676471 11 N s 250 -3.650801 11 N s
159 -3.523830 7 N s 195 3.184823 9 C pz
155 3.126944 7 N s 248 -3.047132 11 N py
Vector 169 Occ=0.000000D+00 E= 1.591773D+00
MO Center= -3.5D-01, -6.7D-01, 8.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.885668 5 C s 246 -5.994909 11 N s
192 4.843545 9 C s 159 4.018864 7 N s
132 -3.633571 6 N s 37 -3.311439 2 N s
155 -3.244496 7 N s 105 2.575966 5 C s
68 2.514562 3 O s 194 -2.104606 9 C py
Vector 170 Occ=0.000000D+00 E= 1.609511D+00
MO Center= -1.4D-01, 3.7D-01, 5.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.716713 5 C s 128 -6.893445 6 N s
246 -5.840850 11 N s 192 5.512491 9 C s
132 -4.148424 6 N s 103 3.657380 5 C py
159 3.074733 7 N s 130 3.043297 6 N py
252 -3.015395 11 N py 248 -2.804034 11 N py
Vector 171 Occ=0.000000D+00 E= 1.633911D+00
MO Center= 5.6D-01, 5.3D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.386076 7 N s 192 -10.773129 9 C s
128 -10.104140 6 N s 246 10.153001 11 N s
195 -7.123307 9 C pz 103 6.669698 5 C py
132 -6.399653 6 N s 250 4.536225 11 N s
193 3.983278 9 C px 159 3.562118 7 N s
Vector 172 Occ=0.000000D+00 E= 1.665017D+00
MO Center= 2.2D-01, -5.7D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.450458 11 N s 159 8.499026 7 N s
132 -8.222556 6 N s 155 -5.271121 7 N s
192 -4.986225 9 C s 101 -4.789678 5 C s
265 -3.445498 12 H s 161 -3.281500 7 N py
162 2.842076 7 N pz 105 -2.646108 5 C s
Vector 173 Occ=0.000000D+00 E= 1.694705D+00
MO Center= -3.7D-01, 4.0D-02, 5.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.505761 7 N s 132 -14.777354 6 N s
155 -10.668576 7 N s 128 9.556345 6 N s
135 5.421246 6 N pz 131 -4.854278 6 N pz
158 -4.596179 7 N pz 196 -4.362209 9 C s
246 4.255894 11 N s 162 4.157775 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.732709D+00
MO Center= -5.9D-02, 7.1D-01, -2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.835748 11 N s 155 -4.716970 7 N s
174 4.394932 8 H s 196 -3.771518 9 C s
128 3.493825 6 N s 192 -3.424275 9 C s
161 -3.240846 7 N py 157 -3.076592 7 N py
195 -3.083396 9 C pz 37 -2.590327 2 N s
Vector 175 Occ=0.000000D+00 E= 1.760747D+00
MO Center= -3.9D-02, -4.5D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.678161 2 N s 101 -3.878980 5 C s
132 3.670287 6 N s 159 -3.311417 7 N s
104 -2.370843 5 C pz 39 2.108573 2 N py
192 2.052049 9 C s 250 -2.016652 11 N s
275 1.855813 13 H s 10 -1.751121 1 O s
Vector 176 Occ=0.000000D+00 E= 1.785446D+00
MO Center= 6.7D-01, 1.3D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.031125 13 H s 10 -2.640399 1 O s
192 2.310850 9 C s 159 1.915919 7 N s
101 -1.889357 5 C s 155 -1.783107 7 N s
207 1.620553 9 C d 0 37 1.586865 2 N s
11 1.564955 1 O px 128 1.513396 6 N s
Vector 177 Occ=0.000000D+00 E= 1.807976D+00
MO Center= -1.1D-01, -1.9D-01, 1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.082785 7 N s 128 5.862281 6 N s
155 -4.651541 7 N s 132 -4.340321 6 N s
275 3.185763 13 H s 131 -2.995283 6 N pz
158 -2.630391 7 N pz 68 -2.400080 3 O s
135 2.295753 6 N pz 37 -2.187966 2 N s
Vector 178 Occ=0.000000D+00 E= 1.865598D+00
MO Center= -7.7D-02, 1.8D-01, -1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.816201 6 N s 250 4.340240 11 N s
83 4.231867 4 H s 64 -3.866303 3 O s
105 -3.699773 5 C s 195 -3.528171 9 C pz
219 -3.447739 10 O s 159 -3.169891 7 N s
101 -3.137381 5 C s 223 -3.128654 10 O s
Vector 179 Occ=0.000000D+00 E= 1.917432D+00
MO Center= -1.1D-01, -1.9D-01, 3.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.921825 5 C s 37 -4.587013 2 N s
250 -4.170878 11 N s 103 -4.127142 5 C py
265 -3.564000 12 H s 10 3.444875 1 O s
159 3.365799 7 N s 105 3.160328 5 C s
40 3.043641 2 N pz 174 2.981527 8 H s
Vector 180 Occ=0.000000D+00 E= 1.948544D+00
MO Center= -4.4D-01, -7.7D-01, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 -4.277181 4 H s 64 3.970882 3 O s
275 -3.497227 13 H s 41 -3.353002 2 N s
128 3.098540 6 N s 104 2.824662 5 C pz
250 2.145897 11 N s 67 2.091830 3 O pz
37 -2.080154 2 N s 155 -2.026355 7 N s
Vector 181 Occ=0.000000D+00 E= 2.016354D+00
MO Center= -2.0D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.260972 1 O s 39 5.824233 2 N py
37 -4.859485 2 N s 41 4.392901 2 N s
128 3.549458 6 N s 103 -3.219688 5 C py
12 3.058030 1 O py 38 -2.986275 2 N px
159 2.923932 7 N s 11 -2.603302 1 O px
Vector 182 Occ=0.000000D+00 E= 2.049089D+00
MO Center= -1.0D+00, -5.0D-01, 1.6D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.517094 3 O s 37 -6.876011 2 N s
41 6.331040 2 N s 38 3.626503 2 N px
40 -3.590912 2 N pz 65 3.313112 3 O px
103 2.640160 5 C py 132 -2.615359 6 N s
246 2.569154 11 N s 128 -2.415569 6 N s
Vector 183 Occ=0.000000D+00 E= 2.141589D+00
MO Center= -2.8D-01, -1.1D+00, 9.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.945057 2 N s 37 -4.319017 2 N s
196 -3.510263 9 C s 108 -3.223157 5 C pz
68 -2.807450 3 O s 12 2.101069 1 O py
44 1.994262 2 N pz 275 1.775830 13 H s
14 -1.647394 1 O s 106 1.634361 5 C px
Vector 184 Occ=0.000000D+00 E= 2.169642D+00
MO Center= 3.0D-01, 3.4D-01, -6.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.539989 2 N s 196 -2.021819 9 C s
132 -1.841694 6 N s 206 -1.791227 9 C d -1
37 -1.760230 2 N s 107 1.710551 5 C py
115 -1.643815 5 C d -1 249 1.614707 11 N pz
108 -1.598390 5 C pz 14 -1.550986 1 O s
Vector 185 Occ=0.000000D+00 E= 2.208959D+00
MO Center= -3.5D-02, -3.4D-01, 2.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.300214 6 N s 196 2.998354 9 C s
159 -2.773902 7 N s 105 -2.306373 5 C s
68 2.024020 3 O s 155 1.878760 7 N s
219 -1.731272 10 O s 118 1.657452 5 C d 2
195 -1.604681 9 C pz 223 -1.561266 10 O s
Vector 186 Occ=0.000000D+00 E= 2.283573D+00
MO Center= 1.3D+00, 6.8D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.719348 10 O s 192 9.374701 9 C s
195 -4.979724 9 C pz 222 -4.734105 10 O pz
223 -4.558387 10 O s 159 -4.043455 7 N s
132 3.502279 6 N s 104 -3.351178 5 C pz
128 -3.168675 6 N s 155 2.814807 7 N s
Vector 187 Occ=0.000000D+00 E= 2.320093D+00
MO Center= -3.8D-01, -8.3D-01, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.720172 1 O s 43 2.652218 2 N py
192 -2.636865 9 C s 68 -2.320603 3 O s
219 1.779939 10 O s 67 1.592558 3 O pz
44 1.580458 2 N pz 12 1.415485 1 O py
107 -1.303289 5 C py 103 -1.209271 5 C py
Vector 188 Occ=0.000000D+00 E= 2.397239D+00
MO Center= 5.6D-01, 4.2D-01, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.470132 9 C px 68 1.324203 3 O s
42 1.058562 2 N px 185 -0.976001 9 C px
101 -0.939351 5 C s 43 -0.930401 2 N py
192 0.910964 9 C s 196 0.864810 9 C s
37 0.848925 2 N s 14 -0.802494 1 O s
Vector 189 Occ=0.000000D+00 E= 2.433849D+00
MO Center= -8.5D-01, -1.4D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.558100 2 N s 68 -3.788290 3 O s
14 -3.624616 1 O s 108 -2.713949 5 C pz
101 -2.417298 5 C s 37 2.270968 2 N s
107 1.999399 5 C py 196 -1.744065 9 C s
44 1.646870 2 N pz 275 1.637649 13 H s
Vector 190 Occ=0.000000D+00 E= 2.487697D+00
MO Center= -4.5D-02, -2.4D-01, 2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.919152 3 O s 42 1.840944 2 N px
14 -1.694092 1 O s 43 -1.517871 2 N py
98 1.165711 5 C px 159 1.081637 7 N s
132 -1.061449 6 N s 246 0.931678 11 N s
265 -0.895353 12 H s 100 0.784496 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.607432D+00
MO Center= 4.0D-01, 5.9D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.483616 12 H s 248 4.226412 11 N py
159 -4.198083 7 N s 101 -4.021212 5 C s
132 3.921719 6 N s 105 -3.837687 5 C s
174 -3.749279 8 H s 157 3.486465 7 N py
250 2.994852 11 N s 196 1.943704 9 C s
Vector 192 Occ=0.000000D+00 E= 2.781737D+00
MO Center= 2.8D-01, 9.9D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.355054 7 N s 132 -7.312561 6 N s
250 6.345931 11 N s 192 -6.229183 9 C s
246 5.062165 11 N s 174 4.540482 8 H s
157 -4.183645 7 N py 41 -4.024697 2 N s
248 3.407371 11 N py 101 -3.136767 5 C s
Vector 193 Occ=0.000000D+00 E= 2.833196D+00
MO Center= 3.7D-01, 2.8D-01, -7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.558470 7 N s 132 -1.314829 6 N s
41 -0.833351 2 N s 192 -0.697647 9 C s
250 0.671738 11 N s 200 0.636258 9 C d -2
109 -0.566444 5 C d -2 101 0.541555 5 C s
128 -0.532419 6 N s 275 0.489998 13 H s
Vector 194 Occ=0.000000D+00 E= 2.864915D+00
MO Center= 3.4D-01, 2.5D-01, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.485523 11 N s 159 2.458829 7 N s
132 -2.092365 6 N s 192 -1.960990 9 C s
219 1.158539 10 O s 104 1.132184 5 C pz
155 -1.108161 7 N s 196 -1.086032 9 C s
102 -1.018127 5 C px 64 1.006234 3 O s
Vector 195 Occ=0.000000D+00 E= 2.883920D+00
MO Center= 5.8D-01, 4.9D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.873519 11 N s 246 -2.664510 11 N s
128 -2.624063 6 N s 155 2.180992 7 N s
192 2.171527 9 C s 105 -2.135544 5 C s
159 -1.937407 7 N s 219 -1.822694 10 O s
108 1.710797 5 C pz 265 1.674470 12 H s
Vector 196 Occ=0.000000D+00 E= 2.914946D+00
MO Center= 3.2D-01, 1.1D-01, -5.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.422500 5 C s 250 -1.054139 11 N s
159 0.828669 7 N s 132 -0.813115 6 N s
192 -0.756089 9 C s 104 -0.602478 5 C pz
253 -0.596703 11 N pz 135 0.590923 6 N pz
219 0.589478 10 O s 105 0.577611 5 C s
Vector 197 Occ=0.000000D+00 E= 2.946613D+00
MO Center= 3.3D-01, -7.6D-03, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.528587 5 C s 128 -3.123038 6 N s
37 -2.428035 2 N s 155 2.194498 7 N s
246 -1.778267 11 N s 250 1.756871 11 N s
41 1.712966 2 N s 132 -1.696966 6 N s
39 -1.426968 2 N py 190 -1.433713 9 C py
Vector 198 Occ=0.000000D+00 E= 3.006789D+00
MO Center= 3.4D-01, 4.9D-01, -7.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.086519 6 N s 155 -3.955535 7 N s
103 -2.548185 5 C py 37 -1.850269 2 N s
250 -1.788982 11 N s 130 -1.778881 6 N py
41 1.652883 2 N s 99 -1.653945 5 C py
249 -1.629112 11 N pz 190 1.429240 9 C py
Vector 199 Occ=0.000000D+00 E= 3.015685D+00
MO Center= 4.4D-01, 4.7D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.950119 7 N s 128 -2.402716 6 N s
103 1.770806 5 C py 37 1.442653 2 N s
190 -1.131146 9 C py 40 -1.067799 2 N pz
130 1.061623 6 N py 249 1.050975 11 N pz
101 -1.040113 5 C s 99 0.923702 5 C py
Vector 200 Occ=0.000000D+00 E= 3.085485D+00
MO Center= 4.8D-01, 3.8D-01, -9.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.637110 7 N s 250 -1.941179 11 N s
157 -1.689847 7 N py 206 -1.560385 9 C d -1
194 -1.541228 9 C py 101 1.362031 5 C s
161 -1.264858 7 N py 132 -1.178454 6 N s
198 -1.181655 9 C py 174 1.078750 8 H s
Vector 201 Occ=0.000000D+00 E= 3.121362D+00
MO Center= 2.3D-01, -8.4D-02, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.113877 6 N s 37 2.897430 2 N s
101 2.408001 5 C s 103 2.287377 5 C py
265 -2.208707 12 H s 248 -1.986216 11 N py
132 -1.924389 6 N s 99 1.843605 5 C py
250 -1.741882 11 N s 192 1.448431 9 C s
Vector 202 Occ=0.000000D+00 E= 3.133952D+00
MO Center= 3.5D-01, 1.4D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.129924 5 C s 192 -4.230819 9 C s
159 -3.747524 7 N s 249 -3.185278 11 N pz
132 3.111405 6 N s 104 -2.241631 5 C pz
246 -2.082034 11 N s 196 1.742511 9 C s
195 -1.578250 9 C pz 41 -1.546387 2 N s
Vector 203 Occ=0.000000D+00 E= 3.184802D+00
MO Center= 3.8D-02, 1.5D+00, -6.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.374557 11 N s 132 1.366118 6 N s
159 -1.350064 7 N s 101 -1.117080 5 C s
248 1.107684 11 N py 105 -1.029388 5 C s
41 -0.912643 2 N s 152 0.829187 7 N px
265 0.777561 12 H s 108 0.751315 5 C pz
Vector 204 Occ=0.000000D+00 E= 3.219915D+00
MO Center= 4.3D-02, 9.4D-02, -6.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.849833 11 N s 248 4.367816 11 N py
132 3.824984 6 N s 41 -3.796931 2 N s
101 -3.383786 5 C s 159 -3.136038 7 N s
105 -2.878442 5 C s 265 2.834550 12 H s
246 2.751426 11 N s 108 2.533762 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.231576D+00
MO Center= -6.9D-03, 1.4D-01, -2.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.022533 2 N s 37 -3.300477 2 N s
155 -2.815731 7 N s 249 2.382133 11 N pz
161 -2.245535 7 N py 115 -2.172427 5 C d -1
128 2.114655 6 N s 104 1.852125 5 C pz
196 -1.826604 9 C s 68 -1.741384 3 O s
Vector 206 Occ=0.000000D+00 E= 3.304879D+00
MO Center= 3.9D-01, 1.4D-01, -7.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.115970 11 N s 219 -3.781008 10 O s
37 -3.676418 2 N s 195 -2.764235 9 C pz
191 -2.537406 9 C pz 248 2.535041 11 N py
104 1.974821 5 C pz 100 1.702506 5 C pz
155 1.541656 7 N s 222 -1.496772 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.335365D+00
MO Center= 6.7D-01, -5.9D-01, -8.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.824801 2 N s 243 -0.740961 11 N px
268 -0.708631 12 H px 239 0.611634 11 N px
38 0.537629 2 N px 37 -0.509116 2 N s
245 -0.499161 11 N pz 14 -0.471118 1 O s
246 0.466620 11 N s 106 0.450442 5 C px
Vector 208 Occ=0.000000D+00 E= 3.401222D+00
MO Center= -4.9D-01, -8.8D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.825458 2 N s 159 -2.209467 7 N s
132 1.931657 6 N s 14 -1.503018 1 O s
246 1.437335 11 N s 105 -1.211691 5 C s
38 1.193663 2 N px 101 -1.038049 5 C s
34 -0.915531 2 N px 195 -0.881502 9 C pz
Vector 209 Occ=0.000000D+00 E= 3.414030D+00
MO Center= -5.4D-01, -9.9D-01, 1.2D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.567442 2 N s 246 3.120427 11 N s
159 -2.778305 7 N s 132 2.575105 6 N s
101 -2.417502 5 C s 68 -1.417193 3 O s
250 1.366816 11 N s 248 1.280414 11 N py
195 -1.270349 9 C pz 223 -1.180429 10 O s
Vector 210 Occ=0.000000D+00 E= 3.436429D+00
MO Center= -1.5D-01, 1.5D+00, -3.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.007175 6 N px 121 -0.764128 6 N px
177 -0.656001 8 H px 108 -0.628381 5 C pz
41 0.576134 2 N s 127 0.575853 6 N pz
133 0.575760 6 N px 159 -0.575948 7 N s
196 -0.565161 9 C s 129 -0.491667 6 N px
Vector 211 Occ=0.000000D+00 E= 3.469798D+00
MO Center= -6.4D-01, -5.2D-01, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.555253 7 N s 132 -2.814295 6 N s
135 1.856026 6 N pz 101 1.782722 5 C s
39 -1.403608 2 N py 41 -1.366096 2 N s
134 -1.364658 6 N py 175 -1.126915 8 H s
252 1.125716 11 N py 265 -1.088016 12 H s
Vector 212 Occ=0.000000D+00 E= 3.510906D+00
MO Center= 4.6D-02, 1.6D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.619775 6 N s 159 -3.688481 7 N s
175 -1.489190 8 H s 192 1.455421 9 C s
161 1.417498 7 N py 162 -1.356181 7 N pz
266 1.317645 12 H s 219 -1.294981 10 O s
157 1.027031 7 N py 252 1.006742 11 N py
Vector 213 Occ=0.000000D+00 E= 3.540639D+00
MO Center= -6.9D-01, -7.5D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.101739 11 N s 266 -0.918841 12 H s
128 -0.890458 6 N s 249 -0.827084 11 N pz
155 0.802382 7 N s 44 0.714157 2 N pz
86 0.681151 4 H px 41 0.656981 2 N s
115 0.654645 5 C d -1 175 0.638471 8 H s
Vector 214 Occ=0.000000D+00 E= 3.562861D+00
MO Center= -9.0D-02, -8.0D-01, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.650711 7 N s 132 4.285716 6 N s
192 1.656574 9 C s 249 -1.584575 11 N pz
219 -1.263873 10 O s 135 -1.216575 6 N pz
104 -1.206989 5 C pz 68 1.165215 3 O s
247 1.142921 11 N px 266 -1.117845 12 H s
Vector 215 Occ=0.000000D+00 E= 3.576155D+00
MO Center= -5.3D-02, 8.4D-01, -2.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.198536 6 N s 159 -0.951982 7 N s
152 -0.828496 7 N px 156 0.754491 7 N px
125 0.668667 6 N px 148 0.606797 7 N px
250 -0.528386 11 N s 101 0.503692 5 C s
154 -0.503812 7 N pz 243 0.490749 11 N px
Vector 216 Occ=0.000000D+00 E= 3.631846D+00
MO Center= -2.2D-01, -2.2D-01, 4.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.893062 2 N s 132 3.018605 6 N s
105 -2.962880 5 C s 159 -2.821224 7 N s
101 -2.782788 5 C s 196 2.487304 9 C s
192 2.212386 9 C s 246 -2.091279 11 N s
155 2.056401 7 N s 104 -1.991982 5 C pz
Vector 217 Occ=0.000000D+00 E= 3.634439D+00
MO Center= 6.0D-01, -3.2D-01, -8.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.359616 2 N s 247 1.247793 11 N px
243 -0.797730 11 N px 14 -0.761640 1 O s
249 0.717260 11 N pz 268 0.706424 12 H px
239 0.624087 11 N px 37 0.572602 2 N s
245 -0.517664 11 N pz 271 -0.507738 12 H px
Vector 218 Occ=0.000000D+00 E= 3.703326D+00
MO Center= -4.0D-01, -6.6D-01, 9.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.395998 5 C s 37 -2.477893 2 N s
155 -2.418218 7 N s 192 2.096784 9 C s
159 1.681262 7 N s 128 1.403613 6 N s
41 -1.365348 2 N s 246 -1.350404 11 N s
105 1.295263 5 C s 266 -1.285400 12 H s
Vector 219 Occ=0.000000D+00 E= 3.720642D+00
MO Center= -4.9D-01, -4.1D-01, 1.0D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.377756 2 N s 246 -1.607279 11 N s
196 1.446137 9 C s 105 -1.379185 5 C s
101 -1.268529 5 C s 104 -1.152562 5 C pz
250 1.072842 11 N s 40 -1.017386 2 N pz
108 0.957734 5 C pz 44 -0.898317 2 N pz
Vector 220 Occ=0.000000D+00 E= 3.722528D+00
MO Center= -7.9D-02, -3.5D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.935382 5 C s 159 2.801308 7 N s
37 -2.197206 2 N s 155 -2.089969 7 N s
105 1.828374 5 C s 128 1.791425 6 N s
266 -1.634156 12 H s 14 1.542894 1 O s
41 -1.533797 2 N s 158 -1.508251 7 N pz
Vector 221 Occ=0.000000D+00 E= 3.749728D+00
MO Center= -4.6D-01, -4.9D-01, 1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.103508 11 N s 192 -2.566983 9 C s
132 -2.346967 6 N s 159 2.305034 7 N s
155 2.121837 7 N s 104 2.043264 5 C pz
37 -1.725342 2 N s 196 -1.489691 9 C s
249 1.476318 11 N pz 128 -1.387618 6 N s
Vector 222 Occ=0.000000D+00 E= 3.837284D+00
MO Center= 6.6D-01, -8.8D-02, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.321927 9 C s 159 -3.419616 7 N s
132 3.224133 6 N s 248 -2.621245 11 N py
196 2.470725 9 C s 246 -2.246063 11 N s
157 1.812198 7 N py 128 -1.754747 6 N s
195 1.632124 9 C pz 252 -1.548189 11 N py
Vector 223 Occ=0.000000D+00 E= 3.852251D+00
MO Center= 2.3D-01, 3.6D-01, -4.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.841109 5 C s 159 4.081914 7 N s
132 -3.787908 6 N s 192 2.661078 9 C s
249 -2.622878 11 N pz 246 -2.564826 11 N s
250 -2.355884 11 N s 105 2.199211 5 C s
158 2.052520 7 N pz 247 1.792938 11 N px
Vector 224 Occ=0.000000D+00 E= 3.916555D+00
MO Center= -4.1D-01, -2.7D-01, 7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.964592 6 N s 159 -4.166278 7 N s
246 -2.209347 11 N s 196 1.856471 9 C s
250 -1.842211 11 N s 192 1.779325 9 C s
10 -1.533918 1 O s 128 1.525769 6 N s
158 -1.489680 7 N pz 35 -1.416118 2 N py
Vector 225 Occ=0.000000D+00 E= 4.095426D+00
MO Center= -2.6D-01, 3.5D-02, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.441888 6 N s 155 -2.407962 7 N s
159 2.330998 7 N s 101 -2.205115 5 C s
103 -1.478744 5 C py 132 -1.477329 6 N s
158 -1.410339 7 N pz 246 -1.358868 11 N s
131 -1.213678 6 N pz 134 -1.073795 6 N py
Vector 226 Occ=0.000000D+00 E= 4.269949D+00
MO Center= -3.2D-01, 1.6D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.797131 6 N s 159 4.541373 7 N s
155 -4.126666 7 N s 132 -3.510747 6 N s
37 -2.032902 2 N s 158 -1.959725 7 N pz
41 1.809922 2 N s 192 1.673374 9 C s
131 -1.643260 6 N pz 99 -1.509993 5 C py
Vector 227 Occ=0.000000D+00 E= 4.314417D+00
MO Center= 3.3D-01, 1.1D+00, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.306738 6 N s 159 -2.971599 7 N s
192 -2.613292 9 C s 155 2.571734 7 N s
196 2.202053 9 C s 105 -2.186793 5 C s
219 1.989744 10 O s 128 -1.805426 6 N s
174 -1.573836 8 H s 246 1.275652 11 N s
Vector 228 Occ=0.000000D+00 E= 4.320617D+00
MO Center= -8.7D-02, 1.5D+00, -3.9D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.853252 6 N s 159 -0.756318 7 N s
165 0.589484 7 N d 0 138 -0.520693 6 N d 0
166 -0.516566 7 N d 1 156 0.422644 7 N px
68 0.403229 3 O s 192 -0.355953 9 C s
170 -0.345627 7 N d 0 41 -0.342581 2 N s
Vector 229 Occ=0.000000D+00 E= 4.364521D+00
MO Center= -1.2D-01, 4.8D-01, 5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.513813 5 C s 37 -4.323823 2 N s
155 2.186592 7 N s 159 -1.981922 7 N s
103 -1.858477 5 C py 246 -1.527813 11 N s
128 -1.488424 6 N s 158 1.375580 7 N pz
40 1.360038 2 N pz 131 1.158255 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.415681D+00
MO Center= -2.6D-01, 8.6D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 -0.534079 6 N d -2 101 0.497044 5 C s
137 -0.438434 6 N d -1 163 -0.421262 7 N d -2
140 0.412157 6 N d 2 42 -0.382242 2 N px
192 -0.382365 9 C s 47 -0.369785 2 N d 0
104 0.356226 5 C pz 141 0.345943 6 N d -2
Vector 231 Occ=0.000000D+00 E= 4.459558D+00
MO Center= 6.1D-02, -2.2D-01, -1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.692218 6 N s 43 0.613956 2 N py
102 0.550551 5 C px 256 0.540241 11 N d 0
67 0.533230 3 O pz 105 -0.514624 5 C s
14 0.483778 1 O s 49 -0.434470 2 N d 2
54 0.431675 2 N d 2 101 -0.423518 5 C s
Vector 232 Occ=0.000000D+00 E= 4.487846D+00
MO Center= -1.9D-01, 8.2D-02, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.683919 3 O s 45 0.530410 2 N d -2
50 -0.492534 2 N d -2 10 -0.452743 1 O s
46 0.398603 2 N d -1 12 -0.366871 1 O py
83 -0.353757 4 H s 51 -0.345036 2 N d -1
128 0.336256 6 N s 136 0.329458 6 N d -2
Vector 233 Occ=0.000000D+00 E= 4.524694D+00
MO Center= -2.3D-01, 9.4D-02, 3.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.763668 5 C s 128 -4.593806 6 N s
103 1.780260 5 C py 155 1.617218 7 N s
246 -1.354705 11 N s 196 1.176620 9 C s
252 -1.163014 11 N py 130 1.089544 6 N py
37 -0.863606 2 N s 266 -0.857950 12 H s
Vector 234 Occ=0.000000D+00 E= 4.542417D+00
MO Center= -7.1D-02, 2.7D-01, 5.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.708624 6 N s 47 0.512768 2 N d 0
52 -0.504921 2 N d 0 64 -0.504103 3 O s
246 -0.482766 11 N s 43 -0.478055 2 N py
10 0.472816 1 O s 159 -0.463942 7 N s
138 -0.447128 6 N d 0 192 0.423018 9 C s
Vector 235 Occ=0.000000D+00 E= 4.573866D+00
MO Center= -1.4D-01, -7.5D-01, 7.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.259114 5 C s 128 -2.743360 6 N s
37 -2.678900 2 N s 246 -2.251374 11 N s
105 2.227016 5 C s 250 -1.226824 11 N s
196 -1.160557 9 C s 192 1.111757 9 C s
14 -1.103338 1 O s 44 1.073728 2 N pz
Vector 236 Occ=0.000000D+00 E= 4.576209D+00
MO Center= -1.3D-01, 6.7D-01, -8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.306125 5 C s 68 1.200827 3 O s
196 1.034444 9 C s 128 1.017419 6 N s
41 -0.992425 2 N s 105 -0.961324 5 C s
42 0.936730 2 N px 108 0.720313 5 C pz
159 0.640097 7 N s 129 0.580466 6 N px
Vector 237 Occ=0.000000D+00 E= 4.598079D+00
MO Center= -5.5D-01, -2.2D-01, 8.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.318930 5 C s 128 -2.240391 6 N s
105 1.845206 5 C s 155 1.717618 7 N s
196 -1.618442 9 C s 68 -1.283942 3 O s
131 1.134290 6 N pz 108 -1.071698 5 C pz
42 -1.029001 2 N px 159 -0.980937 7 N s
Vector 238 Occ=0.000000D+00 E= 4.628115D+00
MO Center= 4.8D-01, 4.8D-01, -9.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.152115 6 N s 155 2.780229 7 N s
159 -2.773286 7 N s 246 -2.551138 11 N s
128 -1.623393 6 N s 134 1.574969 6 N py
130 -1.462359 6 N py 131 1.432675 6 N pz
135 -1.378410 6 N pz 158 1.316627 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.654633D+00
MO Center= 7.7D-01, 3.3D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.994003 10 O px 212 -0.795973 10 O px
220 -0.710711 10 O px 43 0.622659 2 N py
218 0.562322 10 O pz 14 0.503073 1 O s
68 -0.499374 3 O s 214 -0.454749 10 O pz
222 -0.453222 10 O pz 41 0.450492 2 N s
Vector 240 Occ=0.000000D+00 E= 4.677205D+00
MO Center= 2.2D-02, -7.1D-02, 8.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.619164 11 N s 132 0.606821 6 N s
159 -0.551465 7 N s 52 -0.531580 2 N d 0
114 0.527484 5 C d -2 41 0.488858 2 N s
141 0.488071 6 N d -2 192 0.469460 9 C s
254 0.443350 11 N d -2 108 -0.428753 5 C pz
Vector 241 Occ=0.000000D+00 E= 4.693889D+00
MO Center= -2.6D-01, 1.1D+00, 6.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.075424 6 N s 159 -4.988899 7 N s
155 -2.089186 7 N s 37 -1.999917 2 N s
192 1.855456 9 C s 128 1.536360 6 N s
103 -1.519093 5 C py 130 -1.518199 6 N py
195 1.361606 9 C pz 162 -1.252332 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.739250D+00
MO Center= 6.3D-01, 1.4D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.116962 5 C s 216 0.804078 10 O px
37 -0.771000 2 N s 212 -0.626663 10 O px
128 -0.586252 6 N s 105 0.561945 5 C s
132 -0.553656 6 N s 159 0.530872 7 N s
116 -0.518366 5 C d 0 259 -0.512603 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.758974D+00
MO Center= -4.4D-01, -6.8D-01, 9.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.199987 5 C s 105 1.722806 5 C s
132 -1.183502 6 N s 41 -1.131745 2 N s
246 -1.056707 11 N s 159 1.044248 7 N s
250 -0.773277 11 N s 196 -0.760707 9 C s
97 0.710879 5 C s 44 0.697170 2 N pz
Vector 244 Occ=0.000000D+00 E= 4.809782D+00
MO Center= 1.9D-01, 1.3D+00, -8.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.608179 7 N s 132 2.303031 6 N s
128 -2.138638 6 N s 105 -2.056627 5 C s
192 -1.789790 9 C s 159 -1.607903 7 N s
104 -1.572537 5 C pz 37 1.365108 2 N s
195 -1.340843 9 C pz 196 1.301169 9 C s
Vector 245 Occ=0.000000D+00 E= 4.828472D+00
MO Center= 3.9D-01, -2.8D-01, -5.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.290719 5 C s 41 2.120230 2 N s
37 1.901564 2 N s 132 -1.851578 6 N s
104 -1.584814 5 C pz 128 1.406938 6 N s
40 -1.317127 2 N pz 103 1.239698 5 C py
192 -1.065631 9 C s 260 -1.044468 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.887046D+00
MO Center= 6.2D-01, -3.5D-01, -8.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.413031 5 C s 246 -1.643683 11 N s
41 -1.450448 2 N s 159 1.237195 7 N s
266 1.149329 12 H s 248 1.100652 11 N py
196 1.052574 9 C s 261 -1.037129 11 N d 0
37 -1.002966 2 N s 244 -0.864539 11 N py
Vector 247 Occ=0.000000D+00 E= 4.948829D+00
MO Center= -3.3D-01, 2.8D-01, 4.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.929757 2 N s 128 -1.393256 6 N s
10 1.234338 1 O s 64 1.210195 3 O s
103 1.179973 5 C py 104 -1.009121 5 C pz
40 -0.930665 2 N pz 99 0.909373 5 C py
39 0.897005 2 N py 100 -0.862524 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.983413D+00
MO Center= -1.1D-01, 7.4D-01, -1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.253424 6 N s 159 -4.194909 7 N s
158 2.102592 7 N pz 246 2.082166 11 N s
131 1.961445 6 N pz 101 -1.680199 5 C s
155 1.644645 7 N s 130 -1.630349 6 N py
194 1.563348 9 C py 135 -1.462897 6 N pz
Vector 249 Occ=0.000000D+00 E= 4.988854D+00
MO Center= -3.0D-01, -9.7D-01, 9.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.982726 6 N s 155 -1.097700 7 N s
10 -1.070352 1 O s 118 1.033145 5 C d 2
103 -0.992807 5 C py 249 -0.960429 11 N pz
53 0.939757 2 N d 1 260 -0.834840 11 N d -1
14 0.804430 1 O s 130 -0.808002 6 N py
Vector 250 Occ=0.000000D+00 E= 5.083202D+00
MO Center= 1.2D-01, 1.4D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.463366 7 N s 104 2.408477 5 C pz
265 2.351853 12 H s 37 -2.064169 2 N s
250 2.072822 11 N s 41 -1.922193 2 N s
248 1.597747 11 N py 105 -1.588056 5 C s
108 1.367360 5 C pz 128 1.327988 6 N s
Vector 251 Occ=0.000000D+00 E= 5.144715D+00
MO Center= 4.8D-01, 5.5D-01, -1.0D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.087356 7 N s 132 -2.296464 6 N s
157 -1.703874 7 N py 194 -1.693391 9 C py
174 1.597458 8 H s 250 -1.345195 11 N s
206 -1.337728 9 C d -1 245 1.284290 11 N pz
37 -1.257457 2 N s 161 -1.244463 7 N py
Vector 252 Occ=0.000000D+00 E= 5.219963D+00
MO Center= -6.7D-01, -7.2D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.888131 3 O s 159 1.844177 7 N s
68 -1.600625 3 O s 132 -1.549420 6 N s
36 -1.027680 2 N pz 100 -0.949638 5 C pz
83 -0.939153 4 H s 265 -0.823093 12 H s
61 0.751950 3 O px 115 0.748722 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329338D+00
MO Center= -2.5D-02, -2.7D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.938606 1 O s 192 1.902985 9 C s
155 -1.630059 7 N s 68 -1.587059 3 O s
10 -1.567933 1 O s 37 -1.217356 2 N s
101 1.140972 5 C s 115 -1.104483 5 C d -1
174 1.107976 8 H s 64 1.081629 3 O s
Vector 254 Occ=0.000000D+00 E= 5.420248D+00
MO Center= 1.2D-01, 4.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.049956 7 N s 265 2.730838 12 H s
128 -2.582482 6 N s 174 -2.547601 8 H s
250 2.442754 11 N s 249 1.623394 11 N pz
248 1.546899 11 N py 14 1.480062 1 O s
103 1.486762 5 C py 172 -1.428039 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.559760D+00
MO Center= 2.6D-01, -4.6D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.761994 7 N s 246 -4.719520 11 N s
132 4.341784 6 N s 68 2.218437 3 O s
161 1.718309 7 N py 192 1.720148 9 C s
196 1.613960 9 C s 14 -1.562675 1 O s
128 1.461202 6 N s 265 1.280916 12 H s
Vector 256 Occ=0.000000D+00 E= 5.607358D+00
MO Center= -1.9D-01, 8.3D-01, 8.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.070897 6 N s 246 -1.780738 11 N s
103 -1.494953 5 C py 159 -1.263425 7 N s
154 -1.099327 7 N pz 14 -1.025844 1 O s
127 -1.019784 6 N pz 153 1.022064 7 N py
130 -0.909928 6 N py 105 0.890258 5 C s
Vector 257 Occ=0.000000D+00 E= 5.777852D+00
MO Center= 7.3D-01, 2.6D-01, -1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -5.162339 10 O s 159 -5.021241 7 N s
132 4.989668 6 N s 192 3.901297 9 C s
196 2.916643 9 C s 191 -2.377870 9 C pz
41 -2.130457 2 N s 105 -2.119088 5 C s
195 -2.010790 9 C pz 218 -1.797601 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.858507D+00
MO Center= -7.3D-01, -3.5D-01, 1.2D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.970090 10 O s 41 -1.694980 2 N s
63 1.573756 3 O pz 128 1.364142 6 N s
192 -1.269012 9 C s 36 1.213193 2 N pz
34 -1.126982 2 N px 104 1.112481 5 C pz
40 1.103356 2 N pz 191 1.079221 9 C pz
Vector 259 Occ=0.000000D+00 E= 5.875075D+00
MO Center= 6.7D-02, -9.7D-01, 3.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.930396 10 O s 159 2.196439 7 N s
192 -1.988258 9 C s 104 1.931755 5 C pz
132 -1.936324 6 N s 105 1.872990 5 C s
196 -1.710102 9 C s 37 -1.661253 2 N s
8 -1.619894 1 O py 14 1.504439 1 O s
Vector 260 Occ=0.000000D+00 E= 6.415689D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.872451 10 O d -2 228 0.534218 10 O d -1
231 -0.469647 10 O d 2 232 -0.466175 10 O d -2
233 -0.285868 10 O d -1 236 0.251531 10 O d 2
205 0.228514 9 C d -2 101 0.216189 5 C s
37 -0.144887 2 N s 105 0.139651 5 C s
Vector 261 Occ=0.000000D+00 E= 6.459665D+00
MO Center= -1.7D-01, -1.7D+00, 1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.821680 5 C s 41 -1.791454 2 N s
37 -1.610200 2 N s 132 1.164656 6 N s
40 0.969733 2 N pz 159 -0.947327 7 N s
105 0.936312 5 C s 103 -0.930521 5 C py
246 -0.735865 11 N s 21 0.718807 1 O d 1
Vector 262 Occ=0.000000D+00 E= 6.470528D+00
MO Center= -8.9D-01, -6.8D-01, 1.5D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.293976 5 C s 159 -1.055313 7 N s
105 0.958945 5 C s 39 -0.870658 2 N py
132 0.786326 6 N s 76 -0.778599 3 O d 2
195 0.697626 9 C pz 246 -0.691192 11 N s
128 -0.586757 6 N s 196 -0.589008 9 C s
Vector 263 Occ=0.000000D+00 E= 6.475261D+00
MO Center= 1.1D+00, 3.4D-01, -2.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -1.704138 9 C s 105 1.661978 5 C s
195 1.282703 9 C pz 219 1.245336 10 O s
155 -1.105655 7 N s 246 -0.961136 11 N s
159 0.870215 7 N s 231 -0.801400 10 O d 2
108 -0.770298 5 C pz 223 0.693277 10 O s
Vector 264 Occ=0.000000D+00 E= 6.498063D+00
MO Center= -1.9D-01, -1.7D+00, 1.2D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.094238 11 N s 41 -0.881161 2 N s
39 -0.835361 2 N py 155 0.814987 7 N s
246 0.754146 11 N s 19 0.719394 1 O d -1
195 -0.716163 9 C pz 64 0.709262 3 O s
159 -0.653123 7 N s 128 -0.576260 6 N s
Vector 265 Occ=0.000000D+00 E= 6.510256D+00
MO Center= -1.3D+00, -5.5D-01, 2.0D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.783283 7 N s 132 -1.426785 6 N s
37 -1.367950 2 N s 101 1.131232 5 C s
105 1.023820 5 C s 155 -0.996072 7 N s
41 -0.976767 2 N s 73 0.924836 3 O d -1
128 0.895600 6 N s 196 -0.763464 9 C s
Vector 266 Occ=0.000000D+00 E= 6.617331D+00
MO Center= -7.9D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.311773 1 O s 64 -1.261567 3 O s
39 1.014278 2 N py 68 -0.969612 3 O s
246 -0.969833 11 N s 128 0.899479 6 N s
14 0.872567 1 O s 159 0.846831 7 N s
250 -0.817941 11 N s 65 -0.762235 3 O px
Vector 267 Occ=0.000000D+00 E= 6.681452D+00
MO Center= 1.3D+00, 8.1D-01, -2.6D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.854251 10 O d 0 234 -0.656993 10 O d 0
230 -0.601754 10 O d 1 220 -0.518428 10 O px
207 -0.469704 9 C d 0 235 0.464432 10 O d 1
231 -0.426667 10 O d 2 236 0.327913 10 O d 2
208 0.320601 9 C d 1 222 -0.287708 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.692206D+00
MO Center= -7.3D-01, -1.2D+00, 1.6D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.705889 3 O s 159 -1.697279 7 N s
10 1.648493 1 O s 37 -1.353222 2 N s
40 -1.182719 2 N pz 41 1.115461 2 N s
275 -1.059239 13 H s 11 -1.002573 1 O px
39 0.976467 2 N py 83 -0.961418 4 H s
Vector 269 Occ=0.000000D+00 E= 6.769091D+00
MO Center= -1.0D+00, -8.8D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.685313 3 O s 64 2.341450 3 O s
14 -2.079766 1 O s 39 -1.693981 2 N py
10 -1.493727 1 O s 43 -1.379509 2 N py
38 1.327646 2 N px 159 -1.168202 7 N s
42 1.138882 2 N px 65 0.978245 3 O px
Vector 270 Occ=0.000000D+00 E= 6.780856D+00
MO Center= -4.2D-01, -1.6D+00, 1.5D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.530916 2 N s 10 -1.969032 1 O s
14 -1.407504 1 O s 64 -1.218322 3 O s
192 1.041821 9 C s 196 1.025978 9 C s
132 0.931440 6 N s 246 -0.919550 11 N s
12 -0.818452 1 O py 104 -0.754607 5 C pz
Vector 271 Occ=0.000000D+00 E= 6.857283D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.496016 9 C s 219 -2.545986 10 O s
132 2.137456 6 N s 159 -1.926049 7 N s
223 -1.680932 10 O s 222 -1.530164 10 O pz
196 1.154452 9 C s 250 -1.129553 11 N s
246 -1.000171 11 N s 230 0.861635 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.902742D+00
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.330601 9 C d -1 221 1.070222 10 O py
228 -0.985793 10 O d -1 233 0.962544 10 O d -1
248 0.824212 11 N py 246 0.769184 11 N s
205 -0.628838 9 C d -2 192 -0.608277 9 C s
155 -0.562466 7 N s 157 0.526047 7 N py
Vector 273 Occ=0.000000D+00 E= 6.982195D+00
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.581155 1 O s 68 -2.505260 3 O s
43 1.725777 2 N py 12 1.687075 1 O py
275 1.605051 13 H s 39 1.475156 2 N py
67 1.428135 3 O pz 38 -1.233460 2 N px
42 -1.136726 2 N px 83 -1.010342 4 H s
Vector 274 Occ=0.000000D+00 E= 7.022317D+00
MO Center= -9.4D-01, -9.9D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.623286 2 N s 83 -1.537897 4 H s
67 1.472618 3 O pz 68 -1.146366 3 O s
275 -1.014782 13 H s 12 -0.920491 1 O py
159 0.873568 7 N s 91 0.715572 4 H pz
23 0.697633 1 O d -2 64 0.683086 3 O s
Vector 275 Occ=0.000000D+00 E= 2.353574D+01
MO Center= 1.2D-01, 3.2D-02, -1.4D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034290 5 C s 92 -1.838076 5 C s
101 -1.755181 5 C s 246 1.301776 11 N s
192 -1.215911 9 C s 37 1.060704 2 N s
184 0.982735 9 C s 183 -0.888091 9 C s
97 -0.874608 5 C s 219 0.870589 10 O s
Vector 276 Occ=0.000000D+00 E= 2.373538D+01
MO Center= 6.8D-01, 5.0D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.054921 9 C s 183 -1.842071 9 C s
219 1.743439 10 O s 192 -1.238589 9 C s
196 1.103414 9 C s 188 -1.074632 9 C s
105 -1.028765 5 C s 93 -0.993704 5 C s
195 0.958875 9 C pz 92 0.890372 5 C s
Vector 277 Occ=0.000000D+00 E= 3.499109D+01
MO Center= -2.0D-01, 5.9D-01, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.476272 5 C s 147 -1.350500 7 N s
29 -1.333412 2 N s 146 1.270708 7 N s
28 1.251583 2 N s 120 -1.144898 6 N s
119 1.077819 6 N s 128 -0.861086 6 N s
250 -0.844693 11 N s 192 0.798133 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517158D+01
MO Center= -2.3D-01, 2.4D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.689861 2 N s 28 1.577469 2 N s
147 1.436926 7 N s 146 -1.344731 7 N s
250 0.645397 11 N s 192 -0.605160 9 C s
41 -0.565080 2 N s 104 0.559360 5 C pz
33 0.495909 2 N s 248 0.488297 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520895D+01
MO Center= 6.7D-02, 4.6D-01, -2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 1.395770 11 N s 120 1.347431 6 N s
237 -1.307601 11 N s 119 -1.260462 6 N s
147 -0.951551 7 N s 146 0.889676 7 N s
128 0.860245 6 N s 29 -0.783318 2 N s
103 -0.754526 5 C py 28 0.730401 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529087D+01
MO Center= 2.2D-01, 3.5D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.690478 11 N s 237 1.579743 11 N s
120 1.392253 6 N s 119 -1.299162 6 N s
246 -1.012942 11 N s 128 0.933312 6 N s
147 -0.684329 7 N s 195 0.649538 9 C pz
146 0.638288 7 N s 103 -0.612657 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952711D+01
MO Center= -5.8D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.199762 2 N s 2 1.818846 1 O s
1 -1.739752 1 O s 56 1.483881 3 O s
55 -1.419585 3 O s 14 -1.078935 1 O s
68 -0.857845 3 O s 10 0.704206 1 O s
64 0.547455 3 O s 108 -0.525859 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956308D+01
MO Center= -8.4D-01, -1.1D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.810478 3 O s 55 1.730497 3 O s
2 1.489135 1 O s 1 -1.423121 1 O s
68 1.103486 3 O s 14 -0.901926 1 O s
64 -0.804286 3 O s 10 0.683230 1 O s
43 -0.669823 2 N py 132 0.566682 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967529D+01
MO Center= 1.3D+00, 8.2D-01, -2.7D+00, r^2= 3.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.343062 10 O s 210 2.238295 10 O s
195 -0.749084 9 C pz 219 -0.700026 10 O s
128 -0.538043 6 N s 223 -0.439594 10 O s
215 0.424403 10 O s 155 0.408075 7 N s
193 0.386999 9 C px 105 -0.367804 5 C s
center of mass
--------------
x = 0.07446514 y = 0.00518375 z = -0.13446695
moments of inertia (a.u.)
------------------
1723.441876326858 -122.695573877289 527.032488791054
-122.695573877289 1368.450373446366 495.367083912319
527.032488791054 495.367083912319 962.164110048403
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.513407 -2.288577 -2.288577 4.063746
1 0 1 0 -0.649519 0.484583 0.484583 -1.618684
1 0 0 1 1.228338 3.924250 3.924250 -6.620163
2 2 0 0 -30.756382 -94.086226 -94.086226 157.416071
2 1 1 0 3.349921 -30.223282 -30.223282 63.796485
2 1 0 1 -7.249673 133.588692 133.588692 -274.427058
2 0 2 0 -9.868710 -184.760702 -184.760702 359.652694
2 0 1 1 -12.441471 124.587115 124.587115 -261.615701
2 0 0 2 -14.670131 -286.375362 -286.375362 558.080593
Line search:
step= 1.00 grad=-1.3D-03 hess= 4.1D-04 energy= -522.558454 mode=downhill
new step= 1.59 predicted energy= -522.558595
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 14
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.04561189 -2.11274291 1.26756959
2 N 7.0000 -0.51137465 -0.87149865 1.19426179
3 O 8.0000 -1.40443435 -0.41272017 2.05550983
4 H 1.0000 -1.15484310 -0.67340276 2.97225053
5 C 6.0000 -0.06415643 -0.11570976 0.21612694
6 N 7.0000 -0.38262948 1.25224817 0.21067479
7 N 7.0000 0.08995700 1.71083864 -0.83866039
8 H 1.0000 -0.02320333 2.70755889 -1.07335039
9 C 6.0000 0.83610294 0.65568158 -1.68155077
10 O 8.0000 1.37998066 0.82969664 -2.69874858
11 N 7.0000 0.65229682 -0.46108863 -0.86331586
12 H 1.0000 1.03199589 -1.37681999 -1.09515272
13 H 1.0000 -0.75292243 -2.71702413 1.59596715
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 470.1088083315
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.9871881721 -1.8377431929 -6.5714453192
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3260.2
Time prior to 1st pass: 3260.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5581995594 -9.93D+02 3.07D-04 2.72D-03 3273.9
d= 0,ls=0.0,diis 2 -522.5585790351 -3.79D-04 5.81D-05 1.36D-04 3288.2
d= 0,ls=0.0,diis 3 -522.5585435821 3.55D-05 4.30D-05 5.05D-04 3302.5
d= 0,ls=0.0,diis 4 -522.5585914637 -4.79D-05 9.95D-06 1.74D-05 3316.8
d= 0,ls=0.0,diis 5 -522.5585928167 -1.35D-06 4.70D-06 4.60D-06 3331.1
d= 0,ls=0.0,diis 6 -522.5585932295 -4.13D-07 1.93D-06 5.70D-07 3345.5
Total DFT energy = -522.558593229463
One electron energy = -1617.420776555824
Coulomb energy = 689.867447959536
Exchange-Corr. energy = -65.114072964634
Nuclear repulsion energy = 470.108808331458
Numeric. integr. density = 65.999997891068
Total iterative time = 85.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962962D+01
MO Center= -4.6D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551329 1 O s 2 0.469645 1 O s
14 0.029815 1 O s 41 -0.028041 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962331D+01
MO Center= -1.4D+00, -4.1D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551330 3 O s 56 0.469645 3 O s
41 -0.032207 2 N s 68 0.030213 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953528D+01
MO Center= 1.4D+00, 8.3D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551288 10 O s 211 0.469650 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495632D+01
MO Center= -5.1D-01, -8.7D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557506 2 N s 29 0.465549 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487388D+01
MO Center= 9.0D-02, 1.7D+00, -8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557314 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485206D+01
MO Center= -3.8D-01, 1.3D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557323 6 N s 120 0.465690 6 N s
128 -0.031663 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479874D+01
MO Center= 6.5D-01, -4.6D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557354 11 N s 238 0.465518 11 N s
Vector 8 Occ=2.000000D+00 E=-1.074921D+01
MO Center= -6.4D-02, -1.2D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563001 5 C s 93 0.462909 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073234D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563076 9 C s 184 0.462869 9 C s
Vector 10 Occ=2.000000D+00 E=-1.642863D+00
MO Center= -6.0D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.364255 2 N s 6 0.280108 1 O s
60 0.270229 3 O s 41 0.244547 2 N s
10 0.215670 1 O s 64 0.204049 3 O s
37 0.167386 2 N s 14 -0.153859 1 O s
68 -0.144548 3 O s 29 -0.130473 2 N s
Vector 11 Occ=2.000000D+00 E=-1.567120D+00
MO Center= 2.5D-02, 1.0D+00, -4.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.327815 7 N s 124 0.313390 6 N s
128 0.178726 6 N s 155 0.173345 7 N s
97 0.138338 5 C s 188 0.132672 9 C s
242 0.130217 11 N s 246 0.127644 11 N s
147 -0.118785 7 N s 120 -0.113904 6 N s
Vector 12 Occ=2.000000D+00 E=-1.503118D+00
MO Center= -7.0D-01, -1.2D+00, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.383556 3 O s 6 0.373286 1 O s
64 -0.325086 3 O s 10 0.317728 1 O s
68 0.179676 3 O s 14 -0.168052 1 O s
56 0.132394 3 O s 2 -0.128801 1 O s
35 -0.112374 2 N py 43 -0.109141 2 N py
Vector 13 Occ=2.000000D+00 E=-1.481548D+00
MO Center= 1.1D+00, 7.8D-01, -2.2D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461844 10 O s 219 0.320759 10 O s
188 0.268110 9 C s 211 -0.160482 10 O s
124 -0.120820 6 N s 218 0.105473 10 O pz
184 -0.101643 9 C s 210 -0.100406 10 O s
191 -0.091330 9 C pz 187 -0.086458 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401504D+00
MO Center= 3.1D-01, -3.0D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.375060 11 N s 246 0.248372 11 N s
97 0.240859 5 C s 151 -0.202931 7 N s
238 -0.137417 11 N s 6 -0.113917 1 O s
124 -0.108051 6 N s 215 -0.105533 10 O s
10 -0.098794 1 O s 93 -0.090075 5 C s
Vector 15 Occ=2.000000D+00 E=-1.321693D+00
MO Center= -2.0D-01, -4.5D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253598 2 N s 242 -0.217383 11 N s
37 0.212010 2 N s 97 0.208455 5 C s
60 -0.193635 3 O s 246 -0.182430 11 N s
64 -0.170096 3 O s 6 -0.165696 1 O s
41 -0.145119 2 N s 10 -0.136473 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214016D+00
MO Center= -7.4D-02, 8.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309052 7 N s 124 -0.264025 6 N s
155 0.264893 7 N s 128 -0.252807 6 N s
33 0.187515 2 N s 37 0.141497 2 N s
99 -0.132862 5 C py 196 0.128272 9 C s
41 -0.121861 2 N s 6 -0.120842 1 O s
Vector 17 Occ=2.000000D+00 E=-1.108383D+00
MO Center= 2.2D-01, 3.8D-01, -5.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359046 7 N s 132 -0.288659 6 N s
188 -0.223221 9 C s 196 -0.204594 9 C s
244 -0.151680 11 N py 105 0.144112 5 C s
154 0.139527 7 N pz 242 0.138998 11 N s
192 -0.131341 9 C s 126 0.126113 6 N py
Vector 18 Occ=2.000000D+00 E=-1.087274D+00
MO Center= -2.8D-01, -1.9D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.233490 5 C s 63 0.173707 3 O pz
33 -0.167117 2 N s 60 0.136394 3 O s
37 -0.133545 2 N s 245 0.131399 11 N pz
64 0.127875 3 O s 36 -0.121123 2 N pz
155 0.120781 7 N s 59 0.117175 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.068772D+00
MO Center= -3.1D-01, -1.1D+00, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.245302 1 O py 35 -0.182915 2 N py
4 0.164278 1 O py 12 0.144077 1 O py
63 0.135570 3 O pz 34 0.130252 2 N px
31 -0.119600 2 N py 275 -0.119384 13 H s
153 -0.110405 7 N py 274 -0.107865 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023532D+00
MO Center= 2.2D-02, -3.6D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.205414 11 N pz 100 0.196828 5 C pz
188 0.155631 9 C s 63 0.147832 3 O pz
34 0.142925 2 N px 241 -0.138451 11 N pz
96 0.133939 5 C pz 243 0.130991 11 N px
249 -0.107626 11 N pz 36 -0.102652 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.830536D-01
MO Center= -1.8D-01, 5.3D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186133 7 N py 36 0.175998 2 N pz
99 0.164050 5 C py 127 0.164044 6 N pz
174 0.134084 8 H s 126 -0.132571 6 N py
149 0.129308 7 N py 128 0.125746 6 N s
154 -0.121130 7 N pz 32 0.118489 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.552954D-01
MO Center= -2.9D-01, -1.7D-01, 5.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.166100 2 N py 98 0.146489 5 C px
36 0.133012 2 N pz 125 0.126419 6 N px
61 0.123247 3 O px 154 0.117981 7 N pz
34 0.111958 2 N px 31 0.108561 2 N py
40 0.101011 2 N pz 126 0.097540 6 N py
Vector 23 Occ=2.000000D+00 E=-9.415894D-01
MO Center= 5.7D-01, 2.8D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.260399 11 N py 153 0.195028 7 N py
265 -0.189890 12 H s 190 -0.188023 9 C py
240 0.177578 11 N py 159 0.145372 7 N s
264 -0.132924 12 H s 149 0.130172 7 N py
186 -0.128216 9 C py 248 0.113463 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122167D-01
MO Center= -9.8D-02, 3.5D-01, 4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.190904 7 N px 125 0.142981 6 N px
156 0.132086 7 N px 61 -0.130206 3 O px
148 0.123333 7 N px 36 -0.115689 2 N pz
189 0.109385 9 C px 64 0.108551 3 O s
127 0.107147 6 N pz 7 -0.098265 1 O px
Vector 25 Occ=2.000000D+00 E=-8.897228D-01
MO Center= -5.8D-01, -1.3D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.251727 1 O s 7 0.248992 1 O px
64 0.203888 3 O s 6 0.186795 1 O s
11 0.178190 1 O px 3 0.172795 1 O px
63 -0.172891 3 O pz 60 0.162472 3 O s
37 -0.154638 2 N s 62 0.140625 3 O py
Vector 26 Occ=2.000000D+00 E=-8.506707D-01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.429686 10 O s 215 0.294062 10 O s
218 -0.289622 10 O pz 188 -0.223276 9 C s
214 -0.209330 10 O pz 192 -0.184538 9 C s
191 0.165462 9 C pz 216 0.165606 10 O px
222 -0.151501 10 O pz 212 0.119251 10 O px
Vector 27 Occ=2.000000D+00 E=-8.166504D-01
MO Center= 5.8D-01, 6.9D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.181041 10 O px 189 0.178565 9 C px
243 0.168361 11 N px 125 -0.163671 6 N px
152 -0.155184 7 N px 220 0.137891 10 O px
247 0.130166 11 N px 212 0.121973 10 O px
129 -0.120620 6 N px 185 0.120472 9 C px
Vector 28 Occ=2.000000D+00 E=-8.035806D-01
MO Center= -5.3D-01, -8.0D-01, 1.1D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.199010 3 O s 9 0.197021 1 O pz
62 0.197106 3 O py 13 0.168019 1 O pz
61 -0.166185 3 O px 10 -0.162617 1 O s
7 -0.160995 1 O px 66 0.152925 3 O py
132 -0.138025 6 N s 58 0.135879 3 O py
Vector 29 Occ=2.000000D+00 E=-7.897877D-01
MO Center= -2.9D-01, 4.4D-01, 2.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.340064 6 N s 124 0.191018 6 N s
61 0.163657 3 O px 101 -0.159552 5 C s
126 0.153862 6 N py 127 0.152451 6 N pz
9 -0.145625 1 O pz 217 0.144824 10 O py
125 -0.135821 6 N px 65 0.132273 3 O px
Vector 30 Occ=2.000000D+00 E=-7.773798D-01
MO Center= -2.2D-01, -6.5D-01, 7.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.242529 1 O pz 13 0.214801 1 O pz
62 -0.173435 3 O py 5 0.166175 1 O pz
7 0.165013 1 O px 128 0.153191 6 N s
66 -0.148003 3 O py 11 0.132757 1 O px
105 0.130415 5 C s 61 -0.124691 3 O px
Vector 31 Occ=2.000000D+00 E=-7.719446D-01
MO Center= -1.1D-01, -1.1D-02, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.243103 3 O py 66 0.209826 3 O py
58 0.167352 3 O py 243 -0.151337 11 N px
98 -0.139136 5 C px 216 0.133183 10 O px
247 -0.127150 11 N px 128 -0.122135 6 N s
220 0.105065 10 O px 189 0.104482 9 C px
Vector 32 Occ=2.000000D+00 E=-6.994510D-01
MO Center= 9.2D-01, 8.7D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.358590 10 O py 221 0.290154 10 O py
213 0.246636 10 O py 128 -0.162138 6 N s
159 -0.159420 7 N s 41 0.151184 2 N s
127 -0.116433 6 N pz 216 -0.114416 10 O px
154 0.111742 7 N pz 134 0.092900 6 N py
Vector 33 Occ=2.000000D+00 E=-6.761805D-01
MO Center= 6.1D-02, -4.5D-01, 6.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.196336 11 N px 34 0.179428 2 N px
247 -0.172859 11 N px 38 0.162172 2 N px
216 0.155713 10 O px 9 -0.150685 1 O pz
13 -0.149094 1 O pz 239 -0.130087 11 N px
61 -0.127183 3 O px 36 0.124263 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.629837D-01
MO Center= -1.3D-01, 6.3D-01, -2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240543 6 N px 125 0.236099 6 N px
156 -0.232382 7 N px 152 -0.222165 7 N px
34 -0.182234 2 N px 38 -0.175408 2 N px
121 0.155536 6 N px 148 -0.145101 7 N px
36 -0.133034 2 N pz 158 -0.133055 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.053821D-01
MO Center= -4.1D-02, 2.5D-01, 4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.416608 5 C px 98 0.305556 5 C px
129 -0.283408 6 N px 104 0.269944 5 C pz
125 -0.216797 6 N px 94 0.193331 5 C px
38 -0.185811 2 N px 156 0.184541 7 N px
100 0.183476 5 C pz 40 -0.166816 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.658141D-01
MO Center= 7.7D-01, 4.9D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.502079 9 C px 189 0.330061 9 C px
195 0.271757 9 C pz 247 -0.264901 11 N px
220 -0.249976 10 O px 102 0.226027 5 C px
216 -0.212167 10 O px 185 0.210967 9 C px
132 0.188001 6 N s 191 0.184287 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.483558D-01
MO Center= -6.0D-01, -1.3D+00, 1.5D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.131307 2 N s 68 -0.553589 3 O s
37 0.512837 2 N s 14 -0.435116 1 O s
10 -0.424058 1 O s 64 -0.419146 3 O s
84 0.341840 4 H s 132 -0.310951 6 N s
276 0.288009 13 H s 6 -0.208100 1 O s
Vector 38 Occ=0.000000D+00 E=-3.406891D-01
MO Center= -5.0D-01, -7.5D-01, 1.1D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.653309 3 O s 132 0.642132 6 N s
14 -0.519147 1 O s 276 0.460716 13 H s
41 -0.421163 2 N s 64 0.385701 3 O s
84 -0.380225 4 H s 10 -0.375100 1 O s
246 -0.349804 11 N s 159 -0.335635 7 N s
Vector 39 Occ=0.000000D+00 E=-3.223378D-01
MO Center= 2.9D-01, 2.6D-01, -5.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.745340 6 N s 196 -0.706370 9 C s
155 0.601358 7 N s 192 -0.512303 9 C s
41 0.501213 2 N s 246 0.485004 11 N s
266 -0.435982 12 H s 14 -0.386128 1 O s
162 -0.373385 7 N pz 37 0.369907 2 N s
Vector 40 Occ=0.000000D+00 E=-3.099467D-01
MO Center= -5.9D-01, -9.5D-01, 1.4D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.590202 2 N s 37 1.067761 2 N s
159 -0.885565 7 N s 105 -0.757609 5 C s
84 -0.426833 4 H s 33 0.401906 2 N s
134 0.389128 6 N py 44 -0.379231 2 N pz
132 0.368138 6 N s 175 0.365387 8 H s
Vector 41 Occ=0.000000D+00 E=-2.903741D-01
MO Center= -8.5D-02, 9.4D-01, -2.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.809332 5 C s 175 -0.667757 8 H s
41 0.588531 2 N s 192 -0.464542 9 C s
155 0.409892 7 N s 84 -0.368417 4 H s
159 0.363233 7 N s 44 -0.346979 2 N pz
132 -0.344583 6 N s 176 -0.305940 8 H s
Vector 42 Occ=0.000000D+00 E=-2.838503D-01
MO Center= 2.2D-01, -6.3D-02, -2.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.649336 9 C s 266 -0.626490 12 H s
105 0.533711 5 C s 159 -0.493044 7 N s
132 0.461638 6 N s 276 -0.460924 13 H s
108 0.437785 5 C pz 192 -0.415899 9 C s
101 -0.347958 5 C s 135 -0.347148 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.571760D-01
MO Center= -2.7D-01, -1.1D+00, 5.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.465848 6 N s 159 -0.936074 7 N s
196 -0.900350 9 C s 84 0.739768 4 H s
276 -0.633850 13 H s 14 0.534780 1 O s
266 0.525849 12 H s 68 -0.514500 3 O s
162 -0.503848 7 N pz 250 -0.484795 11 N s
Vector 44 Occ=0.000000D+00 E=-2.425796D-01
MO Center= 1.8D-01, 8.9D-02, -5.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.452687 9 C s 108 0.825614 5 C pz
105 -0.749500 5 C s 132 -0.715550 6 N s
192 0.666208 9 C s 250 0.466000 11 N s
162 0.456393 7 N pz 199 0.447613 9 C pz
253 0.420223 11 N pz 106 0.355808 5 C px
Vector 45 Occ=0.000000D+00 E=-2.366806D-01
MO Center= 1.6D-01, 6.7D-01, -9.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.408661 9 C s 105 -1.106746 5 C s
192 0.908059 9 C s 68 -0.860461 3 O s
84 0.684245 4 H s 14 0.676356 1 O s
107 -0.557602 5 C py 276 -0.545216 13 H s
108 -0.526708 5 C pz 44 0.442398 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.304811D-01
MO Center= 5.4D-01, 1.7D-01, -5.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.513660 5 C pz 41 1.452557 2 N s
159 1.145015 7 N s 106 1.010805 5 C px
107 0.840479 5 C py 196 -0.841495 9 C s
276 0.818860 13 H s 14 -0.714666 1 O s
199 -0.644412 9 C pz 223 -0.492578 10 O s
Vector 47 Occ=0.000000D+00 E=-2.115271D-01
MO Center= -3.8D-02, -1.0D-02, -1.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.256271 6 N s 41 -1.998892 2 N s
107 -1.895185 5 C py 159 -1.466032 7 N s
14 1.145514 1 O s 101 -0.971309 5 C s
196 0.878063 9 C s 108 0.634223 5 C pz
42 -0.483229 2 N px 162 -0.448210 7 N pz
Vector 48 Occ=0.000000D+00 E=-1.901795D-01
MO Center= 1.5D-01, 4.9D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.677117 6 N s 159 -4.498190 7 N s
135 -1.443151 6 N pz 162 -1.433098 7 N pz
107 -0.877642 5 C py 105 0.825351 5 C s
161 0.792890 7 N py 41 0.696080 2 N s
106 0.673986 5 C px 252 0.640406 11 N py
Vector 49 Occ=0.000000D+00 E=-1.887225D-01
MO Center= -4.3D-01, 5.2D-02, -4.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.322306 7 N s 132 6.269391 6 N s
162 -1.876468 7 N pz 135 -1.850308 6 N pz
107 -1.286629 5 C py 105 1.211037 5 C s
160 1.194365 7 N px 253 -1.148430 11 N pz
161 1.129793 7 N py 133 1.123804 6 N px
Vector 50 Occ=0.000000D+00 E=-1.801837D-01
MO Center= -4.6D-02, -5.5D-01, -8.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.218607 6 N s 159 -1.954696 7 N s
196 -1.479904 9 C s 105 1.284271 5 C s
162 -1.094829 7 N pz 276 1.018810 13 H s
41 1.008103 2 N s 42 -0.966539 2 N px
14 -0.952891 1 O s 251 0.854645 11 N px
Vector 51 Occ=0.000000D+00 E=-1.736703D-01
MO Center= 1.2D-01, 6.6D-01, -5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.922226 5 C pz 68 1.892030 3 O s
250 1.829428 11 N s 41 -1.805111 2 N s
84 -1.358097 4 H s 159 -1.257772 7 N s
196 1.042804 9 C s 134 0.974496 6 N py
105 -0.953198 5 C s 106 -0.916538 5 C px
Vector 52 Occ=0.000000D+00 E=-1.600288D-01
MO Center= 2.8D-02, -1.1D+00, 2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.054166 9 C s 14 -1.478067 1 O s
276 1.413918 13 H s 101 -1.057934 5 C s
198 -1.021400 9 C py 250 -1.023797 11 N s
277 -0.932619 13 H s 134 -0.882335 6 N py
42 -0.876986 2 N px 197 -0.768303 9 C px
Vector 53 Occ=0.000000D+00 E=-1.555367D-01
MO Center= 1.0D+00, -1.4D-01, -1.4D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.726022 2 N s 196 -2.426181 9 C s
252 -1.888144 11 N py 198 1.642769 9 C py
108 -1.440396 5 C pz 159 1.109804 7 N s
107 1.072563 5 C py 161 -1.019870 7 N py
106 0.909532 5 C px 101 0.871247 5 C s
Vector 54 Occ=0.000000D+00 E=-1.514264D-01
MO Center= -2.7D-01, 3.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.058711 9 C s 108 3.879744 5 C pz
159 -3.354349 7 N s 41 -3.124654 2 N s
106 -2.976275 5 C px 132 1.796749 6 N s
135 -1.734252 6 N pz 267 0.986388 12 H s
198 0.979907 9 C py 199 0.964560 9 C pz
Vector 55 Occ=0.000000D+00 E=-1.492096D-01
MO Center= -6.4D-01, -1.7D-01, 1.6D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.150955 7 N s 41 4.429084 2 N s
132 -3.568163 6 N s 68 -2.600930 3 O s
44 2.140533 2 N pz 196 -1.744607 9 C s
162 1.589206 7 N pz 108 -1.536112 5 C pz
14 -1.393684 1 O s 135 1.308663 6 N pz
Vector 56 Occ=0.000000D+00 E=-1.264917D-01
MO Center= -6.8D-01, -6.1D-01, 8.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 2.100085 5 C py 132 1.949547 6 N s
161 1.550123 7 N py 134 -1.539440 6 N py
44 1.393931 2 N pz 105 1.349428 5 C s
277 1.124846 13 H s 196 -1.096581 9 C s
108 -1.041922 5 C pz 199 -1.019991 9 C pz
Vector 57 Occ=0.000000D+00 E=-1.233188D-01
MO Center= 7.9D-03, -2.0D-01, 5.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 3.224518 5 C s 159 3.222514 7 N s
132 -3.083386 6 N s 41 -2.160720 2 N s
250 -1.957864 11 N s 267 -1.656687 12 H s
107 -1.631745 5 C py 161 -1.548761 7 N py
176 1.553390 8 H s 162 1.494355 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.158829D-01
MO Center= 7.8D-01, -8.6D-01, -1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.759646 9 C s 267 -2.985233 12 H s
132 1.962010 6 N s 159 -1.662765 7 N s
250 -1.614510 11 N s 68 1.563216 3 O s
252 -1.530507 11 N py 199 1.506326 9 C pz
42 1.492566 2 N px 107 -1.412359 5 C py
Vector 59 Occ=0.000000D+00 E=-1.139601D-01
MO Center= -9.4D-01, 7.7D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.051623 11 N s 159 -2.544474 7 N s
132 2.454423 6 N s 43 -1.648163 2 N py
176 -1.624031 8 H s 160 1.597059 7 N px
107 1.547452 5 C py 42 1.516991 2 N px
14 -1.311727 1 O s 68 1.154166 3 O s
Vector 60 Occ=0.000000D+00 E=-1.065307D-01
MO Center= 3.9D-01, 4.8D-01, -9.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 11.102386 9 C s 105 -8.069697 5 C s
108 6.925669 5 C pz 199 4.806315 9 C pz
41 -4.019036 2 N s 132 3.959274 6 N s
159 -3.336170 7 N s 106 -3.284164 5 C px
107 -2.301691 5 C py 197 -2.112537 9 C px
Vector 61 Occ=0.000000D+00 E=-1.023060D-01
MO Center= 2.3D-01, 9.9D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.091601 5 C s 132 -5.927561 6 N s
159 5.384563 7 N s 196 -3.723848 9 C s
108 -3.248739 5 C pz 199 -2.968338 9 C pz
106 2.199425 5 C px 68 -1.749727 3 O s
176 -1.746567 8 H s 14 1.669857 1 O s
Vector 62 Occ=0.000000D+00 E=-9.913883D-02
MO Center= 2.8D-02, -2.4D-01, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.240438 9 C s 43 4.612496 2 N py
107 -3.841505 5 C py 159 -3.471239 7 N s
14 3.259717 1 O s 105 -2.787175 5 C s
41 -2.483501 2 N s 267 -2.449990 12 H s
108 2.209523 5 C pz 42 -2.173726 2 N px
Vector 63 Occ=0.000000D+00 E=-9.242654D-02
MO Center= -2.3D-01, 3.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.075586 5 C s 196 -6.475935 9 C s
159 -6.369109 7 N s 132 5.231054 6 N s
135 -3.984481 6 N pz 250 -2.708935 11 N s
162 -2.623161 7 N pz 107 2.573341 5 C py
160 2.266708 7 N px 176 2.260126 8 H s
Vector 64 Occ=0.000000D+00 E=-8.344112D-02
MO Center= -2.3D-01, -5.5D-02, 7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.835509 9 C s 108 6.423797 5 C pz
107 -5.475288 5 C py 41 -5.043687 2 N s
105 -4.808334 5 C s 159 -3.381089 7 N s
106 -2.978745 5 C px 250 -2.968262 11 N s
252 2.824725 11 N py 44 -2.773597 2 N pz
Vector 65 Occ=0.000000D+00 E=-7.048237D-02
MO Center= 2.9D-01, 1.7D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.424571 5 C px 108 2.566527 5 C pz
14 2.478221 1 O s 196 2.318992 9 C s
68 -2.118824 3 O s 42 -2.035788 2 N px
251 -1.851787 11 N px 133 -1.768541 6 N px
43 1.758109 2 N py 253 -1.471524 11 N pz
Vector 66 Occ=0.000000D+00 E=-6.344423D-02
MO Center= -5.0D-02, -1.0D+00, -5.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.444228 5 C s 41 -4.829384 2 N s
159 -4.642180 7 N s 43 3.371947 2 N py
132 -2.334521 6 N s 44 2.176634 2 N pz
276 2.123937 13 H s 16 1.977764 1 O py
198 1.847666 9 C py 108 -1.816930 5 C pz
Vector 67 Occ=0.000000D+00 E=-5.640509D-02
MO Center= 5.2D-02, 1.5D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.125683 7 N s 132 -8.087472 6 N s
105 -6.407083 5 C s 41 4.878667 2 N s
107 -3.134153 5 C py 43 2.990357 2 N py
162 2.980445 7 N pz 135 2.733713 6 N pz
250 2.461182 11 N s 71 2.257596 3 O pz
Vector 68 Occ=0.000000D+00 E=-5.310072D-02
MO Center= 1.0D-01, -5.7D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -7.391527 9 C s 41 7.221209 2 N s
250 5.699725 11 N s 105 -4.971198 5 C s
101 -2.607698 5 C s 68 -1.932245 3 O s
108 -1.918967 5 C pz 267 1.881088 12 H s
252 1.680000 11 N py 199 -1.586180 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.851162D-02
MO Center= -1.8D-02, -4.8D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.549230 9 C s 159 3.941409 7 N s
132 -3.783703 6 N s 250 -3.132544 11 N s
253 2.752828 11 N pz 105 -2.728233 5 C s
42 2.118532 2 N px 44 2.075748 2 N pz
134 -2.079454 6 N py 107 2.060656 5 C py
Vector 70 Occ=0.000000D+00 E=-3.940887D-02
MO Center= -7.4D-02, -5.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 5.495898 5 C s 41 -3.522759 2 N s
42 -2.800047 2 N px 276 2.715401 13 H s
161 2.610116 7 N py 267 -2.589607 12 H s
15 2.406242 1 O px 106 2.297383 5 C px
175 -1.891810 8 H s 69 1.759489 3 O px
Vector 71 Occ=0.000000D+00 E=-3.692598D-02
MO Center= 2.3D-01, -1.7D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.604058 5 C s 196 -13.549622 9 C s
159 9.689256 7 N s 41 -7.048112 2 N s
253 -5.471975 11 N pz 108 -4.946401 5 C pz
43 -3.515521 2 N py 134 -3.457735 6 N py
68 3.435637 3 O s 251 3.364853 11 N px
Vector 72 Occ=0.000000D+00 E=-2.850383D-02
MO Center= -3.2D-01, -8.5D-01, 9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.602612 7 N s 132 -9.077987 6 N s
250 -5.983777 11 N s 44 -4.903654 2 N pz
41 4.418742 2 N s 135 3.617961 6 N pz
14 -3.164478 1 O s 43 -2.733089 2 N py
134 -2.145656 6 N py 105 -2.088420 5 C s
Vector 73 Occ=0.000000D+00 E=-2.093985D-02
MO Center= 5.1D-02, 1.3D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.172447 2 N s 108 -6.195615 5 C pz
132 -5.296435 6 N s 107 5.239256 5 C py
105 -4.568460 5 C s 250 -4.033696 11 N s
252 -3.898827 11 N py 44 -3.855333 2 N pz
198 3.511043 9 C py 43 2.875139 2 N py
Vector 74 Occ=0.000000D+00 E=-1.346233D-02
MO Center= -8.1D-01, -1.3D-01, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.801747 11 N s 108 9.418751 5 C pz
196 8.967332 9 C s 41 -8.036014 2 N s
159 -7.917186 7 N s 105 -7.478489 5 C s
132 6.723603 6 N s 135 -5.769697 6 N pz
106 -5.007920 5 C px 14 4.130352 1 O s
Vector 75 Occ=0.000000D+00 E=-6.218571D-03
MO Center= 4.2D-01, 4.9D-01, -6.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.296022 6 N s 250 -10.406643 11 N s
162 -5.749086 7 N pz 198 -4.988551 9 C py
159 -4.828402 7 N s 252 3.574858 11 N py
266 3.413674 12 H s 161 3.244670 7 N py
107 -3.123569 5 C py 42 2.794657 2 N px
Vector 76 Occ=0.000000D+00 E= 1.028589D-02
MO Center= 1.3D-01, 3.9D-01, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 8.799031 11 N s 43 -7.797069 2 N py
108 7.703075 5 C pz 105 -7.356641 5 C s
159 -7.001171 7 N s 14 -6.808253 1 O s
68 6.674399 3 O s 42 6.291930 2 N px
106 -6.229923 5 C px 107 5.113817 5 C py
Vector 77 Occ=0.000000D+00 E= 1.572186D-02
MO Center= -2.8D-01, 3.0D-01, 5.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.886981 2 N s 132 -7.898729 6 N s
196 -7.775120 9 C s 107 7.693491 5 C py
105 6.353232 5 C s 84 -3.301094 4 H s
14 -3.270434 1 O s 68 3.140576 3 O s
71 3.073401 3 O pz 44 -2.770265 2 N pz
Vector 78 Occ=0.000000D+00 E= 3.073910D-02
MO Center= 3.0D-02, 5.6D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.572417 6 N s 196 22.250154 9 C s
41 -16.792248 2 N s 105 -16.243834 5 C s
159 -15.613608 7 N s 108 15.496946 5 C pz
107 -8.034386 5 C py 135 -5.409905 6 N pz
106 -5.001017 5 C px 68 4.249686 3 O s
Vector 79 Occ=0.000000D+00 E= 3.943424D-02
MO Center= 7.7D-01, 6.9D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.964367 6 N s 159 -12.797315 7 N s
106 -3.853068 5 C px 162 -3.033463 7 N pz
41 -3.016360 2 N s 135 -2.900767 6 N pz
196 2.846909 9 C s 197 2.380752 9 C px
68 2.257963 3 O s 224 -2.170949 10 O px
Vector 80 Occ=0.000000D+00 E= 4.576737D-02
MO Center= 5.7D-02, 3.8D-01, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.263323 2 N py 266 4.540515 12 H s
134 4.507694 6 N py 252 4.237356 11 N py
107 -4.032615 5 C py 132 -3.722054 6 N s
14 3.500581 1 O s 41 -3.041174 2 N s
161 -2.963544 7 N py 250 -2.946427 11 N s
Vector 81 Occ=0.000000D+00 E= 5.306426D-02
MO Center= -8.7D-02, -3.5D-03, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -36.720546 7 N s 132 34.860029 6 N s
41 23.563045 2 N s 196 -11.452278 9 C s
108 -10.618269 5 C pz 135 -10.583150 6 N pz
162 -10.327681 7 N pz 14 -7.553096 1 O s
105 7.259863 5 C s 68 -7.163359 3 O s
Vector 82 Occ=0.000000D+00 E= 7.634565D-02
MO Center= 5.0D-01, 1.1D+00, -1.3D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.932909 2 N s 223 -6.979282 10 O s
132 6.715022 6 N s 162 -6.307922 7 N pz
134 6.169976 6 N py 43 5.205593 2 N py
196 -4.869010 9 C s 105 4.647275 5 C s
68 -4.389980 3 O s 159 -4.228924 7 N s
Vector 83 Occ=0.000000D+00 E= 8.366342D-02
MO Center= 3.8D-01, 7.6D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.671321 7 N s 132 -26.985829 6 N s
161 -12.641934 7 N py 162 7.950975 7 N pz
250 -7.432849 11 N s 135 7.295679 6 N pz
252 -7.287117 11 N py 44 -5.789967 2 N pz
107 -4.256348 5 C py 196 4.161232 9 C s
Vector 84 Occ=0.000000D+00 E= 8.660681D-02
MO Center= 5.6D-01, 3.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.835907 7 N s 132 -23.683811 6 N s
14 -11.901579 1 O s 43 -11.137621 2 N py
135 10.991691 6 N pz 134 -10.777296 6 N py
162 8.744367 7 N pz 105 -8.496576 5 C s
196 8.182437 9 C s 250 7.862604 11 N s
Vector 85 Occ=0.000000D+00 E= 8.955718D-02
MO Center= 1.3D+00, 7.7D-01, -2.5D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 32.610826 5 C s 196 -31.044164 9 C s
132 -27.344407 6 N s 159 25.823941 7 N s
108 -13.623144 5 C pz 199 -13.176111 9 C pz
106 6.618918 5 C px 197 6.630271 9 C px
107 5.888652 5 C py 162 5.768826 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.510855D-02
MO Center= 5.8D-01, 1.3D-01, -9.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.877452 11 N py 266 5.183089 12 H s
198 4.930667 9 C py 159 -3.629802 7 N s
250 3.350020 11 N s 267 3.108700 12 H s
41 2.769231 2 N s 14 -2.492692 1 O s
68 -2.158273 3 O s 107 -2.125910 5 C py
Vector 87 Occ=0.000000D+00 E= 1.148395D-01
MO Center= -2.4D-01, -9.6D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.046502 2 N s 159 20.393305 7 N s
132 -19.918626 6 N s 68 -16.260353 3 O s
196 -15.418800 9 C s 14 -10.711474 1 O s
108 -10.574296 5 C pz 105 9.955139 5 C s
44 8.747384 2 N pz 107 6.722881 5 C py
Vector 88 Occ=0.000000D+00 E= 1.152474D-01
MO Center= 1.8D-01, 2.4D-01, -3.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -8.029188 2 N s 14 7.890654 1 O s
43 3.397057 2 N py 132 3.064206 6 N s
159 -2.708305 7 N s 196 2.119318 9 C s
108 1.803671 5 C pz 15 -1.750726 1 O px
161 1.700612 7 N py 250 1.549851 11 N s
Vector 89 Occ=0.000000D+00 E= 1.540469D-01
MO Center= 1.4D-01, 1.7D-01, -5.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.884863 7 N s 132 -11.851072 6 N s
196 -9.375230 9 C s 14 -8.693754 1 O s
68 7.082504 3 O s 105 7.025450 5 C s
223 6.126934 10 O s 43 -5.269607 2 N py
175 -4.781397 8 H s 108 -4.306930 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.718406D-01
MO Center= -4.9D-01, -3.6D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.278806 7 N s 132 -36.049056 6 N s
68 -15.940159 3 O s 135 12.036399 6 N pz
14 11.725293 1 O s 43 9.000261 2 N py
162 8.490202 7 N pz 196 -8.087443 9 C s
105 5.921269 5 C s 42 -5.874352 2 N px
Vector 91 Occ=0.000000D+00 E= 2.013335D-01
MO Center= -4.9D-01, -1.4D+00, 1.6D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.927694 6 N s 159 -9.275553 7 N s
43 -8.679616 2 N py 14 -8.484551 1 O s
68 7.560415 3 O s 42 5.282899 2 N px
276 -4.544364 13 H s 16 -3.471294 1 O py
135 -2.878404 6 N pz 196 2.696010 9 C s
Vector 92 Occ=0.000000D+00 E= 2.187469D-01
MO Center= -7.2D-01, -1.0D+00, 1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.509934 7 N s 41 12.965220 2 N s
132 -12.845337 6 N s 196 -11.123443 9 C s
108 -8.573541 5 C pz 105 7.546894 5 C s
44 6.995068 2 N pz 135 5.981038 6 N pz
68 -5.746127 3 O s 134 -4.963943 6 N py
Vector 93 Occ=0.000000D+00 E= 2.422141D-01
MO Center= 2.4D-02, -1.6D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.875630 6 N s 159 -12.345240 7 N s
68 11.068296 3 O s 14 -8.778466 1 O s
42 7.105809 2 N px 43 -6.676358 2 N py
41 -6.232581 2 N s 196 5.606939 9 C s
105 -5.225946 5 C s 108 4.956920 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.516258D-01
MO Center= 9.3D-02, -6.8D-01, -3.2D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.774209 11 N s 105 -7.590004 5 C s
14 6.456060 1 O s 252 -5.849916 11 N py
196 5.801837 9 C s 266 -5.652404 12 H s
253 5.116166 11 N pz 68 -4.902272 3 O s
103 4.785636 5 C py 43 4.590974 2 N py
Vector 95 Occ=0.000000D+00 E= 2.706102D-01
MO Center= 1.5D-01, 5.0D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.971113 6 N s 159 -11.552561 7 N s
250 8.429522 11 N s 41 -6.106792 2 N s
135 -6.097246 6 N pz 14 5.887287 1 O s
42 -4.231009 2 N px 175 -3.917878 8 H s
162 -3.848404 7 N pz 44 3.587864 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.745444D-01
MO Center= 4.8D-01, 4.3D-01, -1.0D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.041777 7 N s 175 -2.770726 8 H s
161 2.335481 7 N py 276 -2.248415 13 H s
84 -2.041305 4 H s 42 -1.847674 2 N px
101 1.722613 5 C s 71 1.662086 3 O pz
253 1.658091 11 N pz 252 1.514894 11 N py
Vector 97 Occ=0.000000D+00 E= 2.791393D-01
MO Center= -1.4D-01, -8.5D-02, -2.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.387577 3 O s 250 -5.396694 11 N s
14 -3.735446 1 O s 43 -3.739739 2 N py
42 3.498220 2 N px 159 3.060251 7 N s
266 2.911233 12 H s 101 2.779642 5 C s
196 2.437337 9 C s 132 -2.258901 6 N s
Vector 98 Occ=0.000000D+00 E= 2.870365D-01
MO Center= 3.3D-01, 5.9D-01, -6.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.612718 11 N s 161 -7.593366 7 N py
175 7.595980 8 H s 266 -6.129542 12 H s
105 -4.969287 5 C s 14 -3.695690 1 O s
43 -3.416793 2 N py 252 -3.433611 11 N py
246 3.094306 11 N s 198 2.737373 9 C py
Vector 99 Occ=0.000000D+00 E= 3.023286D-01
MO Center= 4.4D-01, -1.4D-01, -5.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.290782 1 O s 43 4.756605 2 N py
68 -4.580160 3 O s 105 4.450008 5 C s
42 -4.279997 2 N px 196 -3.389598 9 C s
175 -2.336911 8 H s 44 2.084844 2 N pz
106 2.063420 5 C px 161 1.916355 7 N py
Vector 100 Occ=0.000000D+00 E= 3.151493D-01
MO Center= -2.0D-02, 1.4D-02, 7.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.339740 5 C s 104 6.175877 5 C pz
41 -6.003386 2 N s 108 4.477019 5 C pz
37 -4.429256 2 N s 250 4.436558 11 N s
266 4.042409 12 H s 252 3.946168 11 N py
134 3.925653 6 N py 68 -3.823545 3 O s
Vector 101 Occ=0.000000D+00 E= 3.305166D-01
MO Center= 1.1D-01, 2.1D-01, -1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.896672 7 N s 105 -8.644439 5 C s
196 5.688833 9 C s 132 -4.216088 6 N s
135 4.177835 6 N pz 134 -3.580247 6 N py
107 -3.152947 5 C py 250 -3.002459 11 N s
41 2.719873 2 N s 14 -2.464129 1 O s
Vector 102 Occ=0.000000D+00 E= 3.427733D-01
MO Center= 2.5D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.348981 7 N s 162 1.864029 7 N pz
132 -1.811510 6 N s 134 -1.479292 6 N py
41 1.177030 2 N s 135 1.111673 6 N pz
133 -0.861466 6 N px 250 -0.854548 11 N s
104 -0.805183 5 C pz 105 -0.747073 5 C s
Vector 103 Occ=0.000000D+00 E= 3.514496D-01
MO Center= 1.1D-01, -7.1D-02, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.409608 7 N s 101 -8.593653 5 C s
250 -7.085501 11 N s 132 -6.451519 6 N s
194 -5.310611 9 C py 68 4.994729 3 O s
41 -3.768143 2 N s 253 3.496096 11 N pz
103 3.437201 5 C py 198 -3.228221 9 C py
Vector 104 Occ=0.000000D+00 E= 3.685198D-01
MO Center= -8.0D-02, -2.6D-01, 4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.441216 1 O s 43 5.972431 2 N py
41 -5.689583 2 N s 250 5.045740 11 N s
101 -4.239534 5 C s 105 -4.245818 5 C s
132 -4.017669 6 N s 159 3.867124 7 N s
195 -3.821377 9 C pz 252 2.816074 11 N py
Vector 105 Occ=0.000000D+00 E= 3.753263D-01
MO Center= 1.7D-01, 1.4D-02, -1.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.366098 2 N s 196 -7.939022 9 C s
14 -6.844549 1 O s 68 -6.462056 3 O s
108 -5.436615 5 C pz 192 5.177933 9 C s
104 4.366190 5 C pz 105 4.133221 5 C s
194 -3.265719 9 C py 107 3.229763 5 C py
Vector 106 Occ=0.000000D+00 E= 3.841437D-01
MO Center= -2.2D-01, 8.0D-01, -8.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 4.101048 5 C py 162 -3.371888 7 N pz
250 3.340846 11 N s 101 -3.318699 5 C s
68 3.266425 3 O s 43 -3.136391 2 N py
103 2.983305 5 C py 128 -2.929265 6 N s
44 -2.821682 2 N pz 105 -2.747340 5 C s
Vector 107 Occ=0.000000D+00 E= 4.155883D-01
MO Center= 2.1D-02, 4.9D-02, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.647885 5 C s 196 -12.765557 9 C s
101 10.463284 5 C s 108 -9.212889 5 C pz
132 -7.603573 6 N s 250 -7.232749 11 N s
223 5.984788 10 O s 159 5.552020 7 N s
44 5.374661 2 N pz 14 4.755490 1 O s
Vector 108 Occ=0.000000D+00 E= 4.249357D-01
MO Center= 2.5D-01, 1.6D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.750924 5 C s 196 -6.562470 9 C s
101 4.570248 5 C s 108 -4.358214 5 C pz
159 3.966846 7 N s 44 3.652566 2 N pz
132 -3.381858 6 N s 68 -2.682603 3 O s
106 2.516033 5 C px 14 2.438851 1 O s
Vector 109 Occ=0.000000D+00 E= 4.352802D-01
MO Center= -9.6D-02, 2.2D-01, 3.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 22.157111 2 N s 252 -7.510700 11 N py
159 -7.339883 7 N s 161 -6.694142 7 N py
250 -6.437237 11 N s 134 6.120588 6 N py
101 5.632201 5 C s 104 -5.640099 5 C pz
68 -5.472414 3 O s 175 5.340196 8 H s
Vector 110 Occ=0.000000D+00 E= 4.537427D-01
MO Center= -1.8D-01, 7.1D-01, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.880237 2 N s 159 -4.630853 7 N s
43 3.927190 2 N py 192 -3.805319 9 C s
135 -3.464719 6 N pz 101 -3.425720 5 C s
132 3.427095 6 N s 223 3.259897 10 O s
42 -3.070692 2 N px 68 -3.026870 3 O s
Vector 111 Occ=0.000000D+00 E= 4.600131D-01
MO Center= -1.3D-01, 1.1D-01, 3.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -6.336257 10 O s 196 6.282199 9 C s
192 6.055651 9 C s 101 5.019868 5 C s
132 -4.874223 6 N s 68 3.947415 3 O s
43 -3.857698 2 N py 105 -3.841060 5 C s
159 3.811022 7 N s 195 -3.761065 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.829174D-01
MO Center= 2.5D-01, -7.0D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.937548 9 C s 101 7.136147 5 C s
250 -6.776811 11 N s 196 5.500949 9 C s
252 -4.999004 11 N py 223 -4.838626 10 O s
219 -3.018699 10 O s 195 -2.742812 9 C pz
248 -2.674625 11 N py 134 2.543190 6 N py
Vector 113 Occ=0.000000D+00 E= 4.869965D-01
MO Center= 8.9D-02, 2.5D-01, 7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.832216 6 N s 159 -4.501739 7 N s
41 -4.351529 2 N s 192 -3.979781 9 C s
250 2.546419 11 N s 103 -2.519397 5 C py
101 -2.307405 5 C s 105 -2.188195 5 C s
223 1.889030 10 O s 133 1.848975 6 N px
Vector 114 Occ=0.000000D+00 E= 4.939198D-01
MO Center= -4.8D-03, -1.5D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.242330 6 N s 159 -13.215977 7 N s
41 -11.629868 2 N s 135 -6.121516 6 N pz
103 -5.720279 5 C py 196 4.444782 9 C s
108 4.146874 5 C pz 162 -3.858768 7 N pz
44 3.112193 2 N pz 252 -2.835593 11 N py
Vector 115 Occ=0.000000D+00 E= 5.095114D-01
MO Center= -8.4D-01, -2.2D-01, 1.7D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.103039 7 N s 132 22.962948 6 N s
105 -8.483399 5 C s 196 6.944689 9 C s
135 -6.740055 6 N pz 41 5.496335 2 N s
192 4.960453 9 C s 162 -4.934513 7 N pz
101 -3.934075 5 C s 161 3.798265 7 N py
Vector 116 Occ=0.000000D+00 E= 5.200814D-01
MO Center= 3.2D-02, 1.0D+00, -7.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.820441 6 N s 223 -7.127476 10 O s
159 -6.179760 7 N s 195 -5.228980 9 C pz
250 4.616301 11 N s 162 -4.071759 7 N pz
134 3.638241 6 N py 157 -3.530855 7 N py
158 3.080292 7 N pz 128 -2.758126 6 N s
Vector 117 Occ=0.000000D+00 E= 5.386359D-01
MO Center= 2.1D-01, -5.0D-02, -3.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.901638 7 N s 132 -11.236505 6 N s
192 -8.804557 9 C s 196 -7.462722 9 C s
41 -6.989237 2 N s 250 6.923428 11 N s
105 3.901132 5 C s 161 -3.754969 7 N py
248 3.326191 11 N py 157 -3.246778 7 N py
Vector 118 Occ=0.000000D+00 E= 5.502075D-01
MO Center= 3.7D-02, -3.5D-03, -5.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.546239 7 N s 132 -5.816594 6 N s
68 -2.259636 3 O s 135 1.954898 6 N pz
162 1.759768 7 N pz 196 -1.730482 9 C s
67 1.609744 3 O pz 223 1.517110 10 O s
134 -1.415325 6 N py 192 -1.421451 9 C s
Vector 119 Occ=0.000000D+00 E= 5.623416D-01
MO Center= 1.4D-01, 1.1D-02, -3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.991382 7 N s 132 -5.269449 6 N s
196 -2.859959 9 C s 194 -2.018465 9 C py
135 1.700545 6 N pz 108 -1.353477 5 C pz
192 -1.297166 9 C s 10 1.235638 1 O s
161 -1.218747 7 N py 247 -1.212365 11 N px
Vector 120 Occ=0.000000D+00 E= 5.923503D-01
MO Center= 1.2D-01, -1.2D-01, 2.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.927879 7 N s 132 -12.984494 6 N s
41 -8.232889 2 N s 155 -5.724731 7 N s
250 4.880947 11 N s 162 4.086816 7 N pz
101 3.540505 5 C s 246 -3.532167 11 N s
135 3.300950 6 N pz 130 3.232632 6 N py
Vector 121 Occ=0.000000D+00 E= 6.014260D-01
MO Center= -5.8D-01, -5.6D-01, 1.1D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.126783 3 O s 132 -3.044189 6 N s
43 -2.726705 2 N py 134 -2.227081 6 N py
14 -2.186378 1 O s 161 2.142050 7 N py
103 2.069842 5 C py 42 2.039212 2 N px
135 1.681509 6 N pz 252 1.608215 11 N py
Vector 122 Occ=0.000000D+00 E= 6.274374D-01
MO Center= 8.5D-02, -4.9D-01, 6.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.046968 6 N s 159 -5.566573 7 N s
104 -5.491074 5 C pz 105 -5.408804 5 C s
196 5.383490 9 C s 250 -5.133171 11 N s
43 5.095959 2 N py 41 4.109686 2 N s
101 -4.128499 5 C s 14 3.940209 1 O s
Vector 123 Occ=0.000000D+00 E= 6.469461D-01
MO Center= 1.1D-01, 3.0D-02, 9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.935270 6 N s 250 -4.453576 11 N s
155 -4.167721 7 N s 161 -3.770367 7 N py
175 3.231416 8 H s 252 -3.233121 11 N py
103 -3.071721 5 C py 159 -3.028501 7 N s
64 -2.690688 3 O s 10 2.597372 1 O s
Vector 124 Occ=0.000000D+00 E= 6.516921D-01
MO Center= -1.1D-01, 2.6D-01, 5.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.901943 6 N s 159 -17.054673 7 N s
196 8.711925 9 C s 105 -7.707670 5 C s
192 5.177387 9 C s 246 -4.689685 11 N s
41 -4.440006 2 N s 103 -4.231867 5 C py
108 4.229944 5 C pz 37 -4.143954 2 N s
Vector 125 Occ=0.000000D+00 E= 6.750327D-01
MO Center= -4.1D-01, -4.2D-01, 6.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.661573 6 N s 68 -4.802622 3 O s
196 4.619773 9 C s 159 -4.415050 7 N s
250 -4.300394 11 N s 107 -3.866851 5 C py
105 -3.531183 5 C s 103 -3.489494 5 C py
192 3.166097 9 C s 155 -2.991198 7 N s
Vector 126 Occ=0.000000D+00 E= 6.897597D-01
MO Center= 4.6D-01, 1.4D-01, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.865319 1 O s 250 3.071745 11 N s
195 -2.937320 9 C pz 155 2.769861 7 N s
68 -2.412182 3 O s 252 2.153150 11 N py
43 2.070594 2 N py 248 1.876976 11 N py
39 1.657099 2 N py 41 -1.643458 2 N s
Vector 127 Occ=0.000000D+00 E= 6.967184D-01
MO Center= -2.7D-01, -1.0D+00, 7.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.821520 7 N s 41 -5.190186 2 N s
101 5.194904 5 C s 246 -4.895031 11 N s
132 -4.546780 6 N s 196 4.375479 9 C s
105 -3.354624 5 C s 108 3.105786 5 C pz
40 2.837290 2 N pz 14 2.820188 1 O s
Vector 128 Occ=0.000000D+00 E= 7.054771D-01
MO Center= 1.7D-02, 2.7D-01, -5.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.837033 6 N s 14 5.532058 1 O s
101 -5.544878 5 C s 246 4.597618 11 N s
195 -4.459132 9 C pz 103 -3.996500 5 C py
223 -3.949738 10 O s 159 -3.831249 7 N s
39 3.732210 2 N py 43 3.359899 2 N py
Vector 129 Occ=0.000000D+00 E= 7.136883D-01
MO Center= -2.2D-01, 2.5D-01, 3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.966679 7 N s 132 11.267923 6 N s
161 5.853500 7 N py 196 5.821875 9 C s
105 -4.500617 5 C s 246 -3.790927 11 N s
104 -3.087240 5 C pz 155 2.945342 7 N s
175 -2.907981 8 H s 103 -2.532526 5 C py
Vector 130 Occ=0.000000D+00 E= 7.192277D-01
MO Center= -3.0D-01, -2.7D-01, 4.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.067379 9 C s 41 -7.562977 2 N s
108 6.848012 5 C pz 105 -6.559018 5 C s
37 6.000049 2 N s 192 5.429947 9 C s
132 4.821154 6 N s 101 -4.424924 5 C s
159 -3.885510 7 N s 106 -3.617074 5 C px
Vector 131 Occ=0.000000D+00 E= 7.443773D-01
MO Center= -2.7D-01, -5.2D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.007309 1 O s 68 -4.768712 3 O s
101 -4.437211 5 C s 39 4.408006 2 N py
250 4.198512 11 N s 43 4.003323 2 N py
155 3.786482 7 N s 159 -3.673213 7 N s
192 -3.157345 9 C s 252 2.947047 11 N py
Vector 132 Occ=0.000000D+00 E= 7.695769D-01
MO Center= -4.3D-01, -1.1D-01, 7.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.944471 7 N s 132 -10.861549 6 N s
101 5.667900 5 C s 135 4.992562 6 N pz
134 -3.530023 6 N py 162 3.446407 7 N pz
38 -2.955115 2 N px 68 -2.758143 3 O s
196 2.746041 9 C s 41 -2.518769 2 N s
Vector 133 Occ=0.000000D+00 E= 7.860398D-01
MO Center= -4.6D-01, -4.8D-01, 9.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.539219 6 N s 159 -9.204459 7 N s
101 6.294438 5 C s 246 -5.244160 11 N s
161 4.727880 7 N py 44 4.699404 2 N pz
43 -4.025287 2 N py 68 -3.963320 3 O s
14 -3.729736 1 O s 192 2.963228 9 C s
Vector 134 Occ=0.000000D+00 E= 7.898792D-01
MO Center= 1.3D-01, -2.7D-02, -8.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.365124 6 N s 159 -11.198100 7 N s
68 6.196309 3 O s 101 -5.661776 5 C s
192 4.396948 9 C s 135 -3.940747 6 N pz
14 -3.430260 1 O s 38 2.993858 2 N px
40 -3.007001 2 N pz 42 2.713490 2 N px
Vector 135 Occ=0.000000D+00 E= 8.081632D-01
MO Center= -3.8D-02, -1.8D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.184118 6 N s 159 -7.439814 7 N s
37 -5.484049 2 N s 41 -4.630016 2 N s
14 4.347993 1 O s 68 2.593139 3 O s
10 2.512572 1 O s 101 2.460674 5 C s
103 -2.379425 5 C py 196 2.301283 9 C s
Vector 136 Occ=0.000000D+00 E= 8.165745D-01
MO Center= 1.2D+00, 7.0D-01, -2.3D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.172292 3 O s 192 3.216339 9 C s
14 -3.015936 1 O s 42 2.706879 2 N px
220 2.221849 10 O px 43 -1.709070 2 N py
197 1.669735 9 C px 106 -1.661231 5 C px
101 -1.460822 5 C s 224 -1.465810 10 O px
Vector 137 Occ=0.000000D+00 E= 8.269594D-01
MO Center= 1.2D+00, 5.4D-01, -2.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.067961 9 C s 105 8.034222 5 C s
196 -6.596404 9 C s 223 -6.044473 10 O s
219 -5.051630 10 O s 159 5.018397 7 N s
132 -4.477263 6 N s 199 -4.449741 9 C pz
41 4.415238 2 N s 104 -4.367684 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.484055D-01
MO Center= 8.3D-01, 4.9D-01, -1.7D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.854440 5 C s 196 -3.872980 9 C s
246 -3.355635 11 N s 198 2.904673 9 C py
192 2.706719 9 C s 101 2.603144 5 C s
108 -2.504237 5 C pz 103 -2.214919 5 C py
132 -2.162196 6 N s 221 1.961648 10 O py
Vector 139 Occ=0.000000D+00 E= 8.633586D-01
MO Center= 2.3D-01, 5.8D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.010780 7 N s 132 -1.918068 6 N s
14 -1.900823 1 O s 105 -1.356788 5 C s
134 -1.290776 6 N py 43 -1.228964 2 N py
37 1.221149 2 N s 41 1.132156 2 N s
135 1.130478 6 N pz 196 1.102751 9 C s
Vector 140 Occ=0.000000D+00 E= 8.994177D-01
MO Center= 1.1D-01, 1.9D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.482476 6 N s 159 -8.202034 7 N s
105 -7.230096 5 C s 196 6.080339 9 C s
155 5.752786 7 N s 250 5.670447 11 N s
246 5.390387 11 N s 103 5.329494 5 C py
128 -5.090898 6 N s 108 4.340510 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.173620D-01
MO Center= -9.5D-02, 2.8D-02, -6.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.881107 7 N s 132 11.743457 6 N s
101 6.221823 5 C s 128 -5.030054 6 N s
68 4.459103 3 O s 196 4.006550 9 C s
135 -3.758872 6 N pz 155 3.719447 7 N s
103 3.550852 5 C py 162 -3.213157 7 N pz
Vector 142 Occ=0.000000D+00 E= 9.378142D-01
MO Center= -1.1D-02, -3.9D-01, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.691698 5 C s 192 -6.180321 9 C s
249 -5.066915 11 N pz 128 -4.603013 6 N s
104 -4.276310 5 C pz 195 -3.666043 9 C pz
14 3.605406 1 O s 155 3.413697 7 N s
194 3.132488 9 C py 247 3.024338 11 N px
Vector 143 Occ=0.000000D+00 E= 9.625975D-01
MO Center= -3.0D-01, -5.7D-01, 5.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.677978 2 N s 104 -6.043547 5 C pz
159 -5.261147 7 N s 196 4.634603 9 C s
250 -4.322309 11 N s 41 4.291436 2 N s
105 -4.206799 5 C s 246 -4.168443 11 N s
132 3.488834 6 N s 102 3.339406 5 C px
Vector 144 Occ=0.000000D+00 E= 9.777578D-01
MO Center= -5.5D-01, -6.2D-01, 1.4D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.090334 6 N s 246 -3.595311 11 N s
104 -2.656272 5 C pz 250 -2.659110 11 N s
68 2.389839 3 O s 155 -2.370226 7 N s
84 2.344825 4 H s 41 -2.320238 2 N s
10 -2.235542 1 O s 159 -2.180588 7 N s
Vector 145 Occ=0.000000D+00 E= 1.001168D+00
MO Center= 3.3D-01, -4.9D-01, -3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.617232 7 N s 192 -9.515885 9 C s
101 9.397421 5 C s 132 -9.088241 6 N s
249 -6.154850 11 N pz 194 3.977649 9 C py
162 3.267742 7 N pz 105 3.121292 5 C s
135 3.103331 6 N pz 41 -3.034644 2 N s
Vector 146 Occ=0.000000D+00 E= 1.023382D+00
MO Center= 5.4D-02, 2.0D-01, -6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.621406 7 N s 132 -7.204274 6 N s
128 6.035029 6 N s 158 -5.032284 7 N pz
192 -4.703052 9 C s 101 4.001014 5 C s
194 -3.691097 9 C py 37 -3.016459 2 N s
156 2.946579 7 N px 161 -2.596728 7 N py
Vector 147 Occ=0.000000D+00 E= 1.039306D+00
MO Center= 2.6D-01, 3.4D-01, -6.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 -3.535160 7 N py 159 3.231114 7 N s
252 -2.816951 11 N py 132 -2.607424 6 N s
175 2.588440 8 H s 128 2.535891 6 N s
266 -2.405139 12 H s 155 -2.114791 7 N s
250 -2.070013 11 N s 194 -2.046568 9 C py
Vector 148 Occ=0.000000D+00 E= 1.057082D+00
MO Center= 2.4D-01, 7.1D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.196835 6 N s 158 -4.617776 7 N pz
192 -3.977767 9 C s 41 -3.422864 2 N s
159 3.306487 7 N s 266 3.189445 12 H s
252 3.112481 11 N py 156 2.884184 7 N px
175 -2.626158 8 H s 68 2.321128 3 O s
Vector 149 Occ=0.000000D+00 E= 1.074006D+00
MO Center= 7.8D-02, -5.1D-01, 7.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.898969 11 N s 246 5.710271 11 N s
194 4.249569 9 C py 266 -3.552344 12 H s
128 -2.712784 6 N s 253 -2.422405 11 N pz
158 2.094423 7 N pz 175 1.905392 8 H s
108 1.804176 5 C pz 159 -1.809678 7 N s
Vector 150 Occ=0.000000D+00 E= 1.079544D+00
MO Center= 1.5D-01, 3.2D-01, -2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 4.388382 11 N s 155 -4.337708 7 N s
159 -4.203294 7 N s 128 4.120166 6 N s
250 4.122543 11 N s 175 2.921452 8 H s
266 -2.804053 12 H s 158 -2.771086 7 N pz
192 -2.422158 9 C s 101 -2.273566 5 C s
Vector 151 Occ=0.000000D+00 E= 1.120662D+00
MO Center= -8.1D-02, -3.1D-01, 2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.236116 5 C s 192 -5.170571 9 C s
248 4.251621 11 N py 103 -4.203809 5 C py
249 -4.188318 11 N pz 194 3.583492 9 C py
41 -3.272850 2 N s 155 -2.858033 7 N s
68 2.612906 3 O s 39 2.438757 2 N py
Vector 152 Occ=0.000000D+00 E= 1.173781D+00
MO Center= 3.6D-01, 6.9D-01, -8.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.177302 6 N s 101 4.733000 5 C s
159 -4.531578 7 N s 175 -4.035276 8 H s
14 3.902971 1 O s 41 -3.592766 2 N s
103 -3.183550 5 C py 249 -3.145368 11 N pz
161 3.068360 7 N py 219 -2.910876 10 O s
Vector 153 Occ=0.000000D+00 E= 1.178422D+00
MO Center= 1.1D-01, 5.8D-01, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.255591 2 N s 14 -2.550829 1 O s
68 -1.965317 3 O s 44 1.340183 2 N pz
43 -1.258698 2 N py 196 -1.162375 9 C s
108 -1.078344 5 C pz 64 1.025479 3 O s
141 -0.897451 6 N d -2 107 0.859911 5 C py
Vector 154 Occ=0.000000D+00 E= 1.233645D+00
MO Center= -4.5D-01, -2.2D-01, 6.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.288711 3 O s 41 -9.052156 2 N s
132 4.500205 6 N s 64 -3.598987 3 O s
159 -3.571247 7 N s 42 3.363210 2 N px
250 -2.827627 11 N s 44 -2.617852 2 N pz
248 -2.490200 11 N py 194 -2.368227 9 C py
Vector 155 Occ=0.000000D+00 E= 1.241726D+00
MO Center= -5.7D-02, -7.2D-01, 6.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.141876 2 N s 14 -10.659072 1 O s
10 4.120984 1 O s 68 -4.074851 3 O s
132 -3.544970 6 N s 108 -3.256911 5 C pz
159 3.168788 7 N s 43 -3.100879 2 N py
196 -2.894846 9 C s 64 2.632402 3 O s
Vector 156 Occ=0.000000D+00 E= 1.265941D+00
MO Center= 2.9D-01, 5.0D-01, -7.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.595458 2 N s 159 3.654476 7 N s
132 -3.346913 6 N s 196 -3.216719 9 C s
250 -2.962342 11 N s 157 -2.935650 7 N py
192 -2.809851 9 C s 161 -2.715117 7 N py
104 -2.662440 5 C pz 39 2.533503 2 N py
Vector 157 Occ=0.000000D+00 E= 1.278589D+00
MO Center= -4.8D-02, -6.7D-02, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.363255 1 O s 192 -7.753412 9 C s
43 6.413653 2 N py 68 -5.947359 3 O s
41 -4.753150 2 N s 101 -4.357201 5 C s
155 4.191300 7 N s 42 -3.861552 2 N px
248 3.712849 11 N py 157 -3.439534 7 N py
Vector 158 Occ=0.000000D+00 E= 1.314942D+00
MO Center= 2.6D-01, 7.4D-01, -7.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.691477 9 C s 159 5.415220 7 N s
132 -4.955163 6 N s 105 4.740514 5 C s
246 4.216075 11 N s 175 -3.362892 8 H s
103 3.217642 5 C py 161 2.923131 7 N py
157 2.851604 7 N py 155 -2.776949 7 N s
Vector 159 Occ=0.000000D+00 E= 1.321385D+00
MO Center= -1.6D-01, -5.0D-01, 4.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.589394 9 C s 68 -4.610027 3 O s
41 4.553613 2 N s 246 -3.723897 11 N s
37 3.491958 2 N s 248 -2.928553 11 N py
219 -2.369267 10 O s 250 -2.125063 11 N s
252 -1.691283 11 N py 159 1.536640 7 N s
Vector 160 Occ=0.000000D+00 E= 1.324378D+00
MO Center= -3.6D-01, -3.3D-01, 7.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.162810 3 O s 41 6.800871 2 N s
43 3.328664 2 N py 14 3.063616 1 O s
219 -3.049129 10 O s 132 -2.867512 6 N s
192 2.874788 9 C s 42 -2.772658 2 N px
195 -2.311451 9 C pz 64 2.204264 3 O s
Vector 161 Occ=0.000000D+00 E= 1.359933D+00
MO Center= 9.9D-02, -2.6D-01, 2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.994927 2 N s 101 -11.201623 5 C s
104 -8.995843 5 C pz 192 7.095123 9 C s
103 6.561593 5 C py 40 -6.243574 2 N pz
219 -5.605540 10 O s 105 -5.403475 5 C s
39 4.416370 2 N py 41 4.167982 2 N s
Vector 162 Occ=0.000000D+00 E= 1.369863D+00
MO Center= -3.5D-02, -1.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.116204 3 O s 101 -4.613174 5 C s
104 -4.580338 5 C pz 37 4.513965 2 N s
39 3.547380 2 N py 105 -3.195886 5 C s
102 3.026780 5 C px 128 3.008962 6 N s
196 2.965444 9 C s 192 -2.864751 9 C s
Vector 163 Occ=0.000000D+00 E= 1.395249D+00
MO Center= 4.0D-01, -1.5D-01, -5.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.203239 3 O s 14 8.045313 1 O s
132 -7.415170 6 N s 43 6.071154 2 N py
159 6.077841 7 N s 219 5.726076 10 O s
195 5.512554 9 C pz 101 5.400504 5 C s
105 5.059345 5 C s 248 -4.461742 11 N py
Vector 164 Occ=0.000000D+00 E= 1.406596D+00
MO Center= 7.4D-02, 4.4D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.334272 5 C s 128 -7.578872 6 N s
192 4.497712 9 C s 37 -4.209146 2 N s
158 3.910860 7 N pz 157 -3.491253 7 N py
219 -3.501245 10 O s 252 -2.956307 11 N py
266 -2.832052 12 H s 174 2.718227 8 H s
Vector 165 Occ=0.000000D+00 E= 1.453017D+00
MO Center= -4.9D-01, -7.3D-01, 1.1D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.564661 5 C s 246 -4.329988 11 N s
103 -3.912710 5 C py 104 -3.143193 5 C pz
250 -3.140158 11 N s 39 3.084439 2 N py
38 -3.050108 2 N px 249 -3.038775 11 N pz
102 2.896835 5 C px 64 -2.860679 3 O s
Vector 166 Occ=0.000000D+00 E= 1.472372D+00
MO Center= -1.3D-01, -4.4D-02, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -5.952719 6 N s 101 5.498875 5 C s
37 -3.646255 2 N s 155 3.181807 7 N s
132 -2.753823 6 N s 41 -2.223537 2 N s
131 2.184967 6 N pz 103 1.600103 5 C py
161 -1.586876 7 N py 252 -1.586622 11 N py
Vector 167 Occ=0.000000D+00 E= 1.504873D+00
MO Center= 3.2D-01, 6.3D-01, -7.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.131716 6 N s 101 -5.461427 5 C s
155 -4.754180 7 N s 105 -3.452284 5 C s
246 -3.297108 11 N s 196 3.225617 9 C s
37 2.997110 2 N s 131 -2.601122 6 N pz
219 -2.582956 10 O s 248 2.450561 11 N py
Vector 168 Occ=0.000000D+00 E= 1.552483D+00
MO Center= 1.5D-01, -2.9D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.636209 5 C s 37 -6.681855 2 N s
41 -5.710609 2 N s 265 4.085310 12 H s
246 -4.000571 11 N s 159 3.715647 7 N s
250 3.612584 11 N s 195 -3.295843 9 C pz
155 -3.139179 7 N s 132 -3.030845 6 N s
Vector 169 Occ=0.000000D+00 E= 1.597920D+00
MO Center= -3.4D-01, -6.3D-01, 8.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.697143 5 C s 246 -6.702134 11 N s
192 5.400397 9 C s 159 4.128505 7 N s
132 -3.732840 6 N s 155 -3.486433 7 N s
37 -3.285058 2 N s 105 2.672433 5 C s
68 2.414433 3 O s 250 -2.308966 11 N s
Vector 170 Occ=0.000000D+00 E= 1.610270D+00
MO Center= -1.5D-01, 2.5D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.878332 5 C s 128 -6.221294 6 N s
192 5.621336 9 C s 246 -5.629712 11 N s
132 -3.551143 6 N s 103 3.407483 5 C py
252 -2.973080 11 N py 248 -2.899222 11 N py
130 2.844289 6 N py 159 2.590617 7 N s
Vector 171 Occ=0.000000D+00 E= 1.632863D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.323508 7 N s 192 -10.526219 9 C s
128 -10.402486 6 N s 246 9.922648 11 N s
195 -7.044098 9 C pz 103 6.917883 5 C py
132 -6.726120 6 N s 250 4.317571 11 N s
193 4.014265 9 C px 159 3.860439 7 N s
Vector 172 Occ=0.000000D+00 E= 1.665812D+00
MO Center= 2.1D-01, -2.0D-02, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.339081 11 N s 159 8.989764 7 N s
132 -8.621158 6 N s 155 -5.603869 7 N s
192 -4.825839 9 C s 101 -4.608701 5 C s
265 -3.464679 12 H s 161 -3.339006 7 N py
162 2.966168 7 N pz 174 2.551766 8 H s
Vector 173 Occ=0.000000D+00 E= 1.695937D+00
MO Center= -3.7D-01, 1.6D-03, 6.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.200749 7 N s 132 -14.476533 6 N s
155 -10.450537 7 N s 128 9.599352 6 N s
135 5.371177 6 N pz 131 -4.786937 6 N pz
158 -4.547122 7 N pz 196 -4.488880 9 C s
246 4.105673 11 N s 162 4.047622 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.733601D+00
MO Center= -5.7D-02, 7.3D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.850549 11 N s 155 -4.798367 7 N s
174 4.422002 8 H s 196 -3.921591 9 C s
128 3.524587 6 N s 192 -3.391548 9 C s
161 -3.261790 7 N py 157 -3.077556 7 N py
195 -2.985722 9 C pz 37 -2.730390 2 N s
Vector 175 Occ=0.000000D+00 E= 1.759528D+00
MO Center= 9.1D-03, -4.1D-01, 2.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.534635 2 N s 101 -3.870863 5 C s
132 3.661309 6 N s 159 -3.134487 7 N s
104 -2.257907 5 C pz 39 2.051797 2 N py
192 2.013405 9 C s 275 1.867021 13 H s
250 -1.836471 11 N s 10 -1.784052 1 O s
Vector 176 Occ=0.000000D+00 E= 1.784800D+00
MO Center= 6.5D-01, 1.0D-01, -9.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.003322 13 H s 10 -2.673460 1 O s
192 2.475892 9 C s 155 -1.739073 7 N s
37 1.705853 2 N s 159 1.672368 7 N s
101 -1.650169 5 C s 207 1.586401 9 C d 0
11 1.574156 1 O px 246 -1.447023 11 N s
Vector 177 Occ=0.000000D+00 E= 1.808588D+00
MO Center= -1.8D-01, -2.3D-01, 2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.415691 7 N s 128 6.113739 6 N s
155 -4.849489 7 N s 132 -4.678478 6 N s
275 3.204718 13 H s 131 -3.130546 6 N pz
158 -2.764978 7 N pz 37 -2.675579 2 N s
68 -2.525088 3 O s 104 2.483589 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.865738D+00
MO Center= -1.9D-02, 2.3D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.881048 6 N s 250 4.316965 11 N s
83 4.055847 4 H s 64 -3.767338 3 O s
105 -3.784451 5 C s 195 -3.540718 9 C pz
219 -3.498629 10 O s 174 3.211337 8 H s
223 -3.165359 10 O s 159 -3.101011 7 N s
Vector 179 Occ=0.000000D+00 E= 1.917238D+00
MO Center= -1.2D-01, -2.3D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.837293 5 C s 37 -4.738585 2 N s
250 -4.219581 11 N s 103 -3.945703 5 C py
159 3.684111 7 N s 265 -3.668554 12 H s
10 3.460513 1 O s 105 3.321886 5 C s
40 2.977979 2 N pz 174 2.929543 8 H s
Vector 180 Occ=0.000000D+00 E= 1.950454D+00
MO Center= -4.4D-01, -7.6D-01, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.273311 4 H s 64 -3.801117 3 O s
275 3.490087 13 H s 128 -3.399959 6 N s
41 2.759913 2 N s 104 -2.595154 5 C pz
250 -2.209891 11 N s 67 -2.162035 3 O pz
10 -2.102431 1 O s 155 1.944108 7 N s
Vector 181 Occ=0.000000D+00 E= 2.016663D+00
MO Center= -1.9D-01, -1.7D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.119930 1 O s 39 5.742857 2 N py
37 -5.128717 2 N s 41 4.995315 2 N s
12 3.188648 1 O py 128 3.144213 6 N s
159 2.946984 7 N s 103 -2.890588 5 C py
38 -2.703259 2 N px 11 -2.509727 1 O px
Vector 182 Occ=0.000000D+00 E= 2.051226D+00
MO Center= -1.1D+00, -4.7D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.766143 3 O s 37 -6.532678 2 N s
41 6.197319 2 N s 38 3.914914 2 N px
40 -3.778253 2 N pz 65 3.419114 3 O px
103 2.914859 5 C py 39 -2.765360 2 N py
246 2.719888 11 N s 128 -2.526346 6 N s
Vector 183 Occ=0.000000D+00 E= 2.145000D+00
MO Center= -2.4D-01, -9.9D-01, 8.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.996100 2 N s 37 -4.080811 2 N s
196 -3.478223 9 C s 108 -3.223863 5 C pz
68 -2.942753 3 O s 12 2.108871 1 O py
44 2.014434 2 N pz 275 1.751826 13 H s
106 1.666515 5 C px 10 1.613868 1 O s
Vector 184 Occ=0.000000D+00 E= 2.170041D+00
MO Center= 2.9D-01, 3.0D-01, -6.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.833662 2 N s 196 -2.044791 9 C s
107 1.754795 5 C py 206 -1.759278 9 C d -1
37 -1.740813 2 N s 132 -1.703015 6 N s
14 -1.672955 1 O s 115 -1.643196 5 C d -1
108 -1.628047 5 C pz 249 1.617087 11 N pz
Vector 185 Occ=0.000000D+00 E= 2.211086D+00
MO Center= -6.7D-02, -3.8D-01, 2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.437590 6 N s 196 2.983148 9 C s
159 -2.822645 7 N s 105 -2.314098 5 C s
68 1.984102 3 O s 155 1.794726 7 N s
118 1.655828 5 C d 2 219 -1.648174 10 O s
10 1.579575 1 O s 195 -1.578090 9 C pz
Vector 186 Occ=0.000000D+00 E= 2.282634D+00
MO Center= 1.3D+00, 6.9D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.691182 10 O s 192 9.449860 9 C s
195 -4.958307 9 C pz 222 -4.719987 10 O pz
223 -4.545442 10 O s 159 -4.121296 7 N s
132 3.564978 6 N s 104 -3.455718 5 C pz
128 -3.243569 6 N s 155 2.869766 7 N s
Vector 187 Occ=0.000000D+00 E= 2.320432D+00
MO Center= -3.8D-01, -8.6D-01, 9.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.803624 1 O s 43 2.736744 2 N py
192 -2.447080 9 C s 68 -2.247973 3 O s
67 1.577069 3 O pz 219 1.562972 10 O s
44 1.520547 2 N pz 12 1.409168 1 O py
107 -1.329855 5 C py 118 1.127354 5 C d 2
Vector 188 Occ=0.000000D+00 E= 2.396743D+00
MO Center= 5.6D-01, 4.0D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.459730 9 C px 68 1.122321 3 O s
192 1.043646 9 C s 43 -1.004943 2 N py
42 0.976084 2 N px 185 -0.969443 9 C px
14 -0.941160 1 O s 196 0.764784 9 C s
276 -0.754358 13 H s 37 0.741513 2 N s
Vector 189 Occ=0.000000D+00 E= 2.439605D+00
MO Center= -8.5D-01, -1.4D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.281563 2 N s 68 -3.811954 3 O s
14 -3.515636 1 O s 108 -2.653877 5 C pz
101 -2.272910 5 C s 37 2.231425 2 N s
107 1.918860 5 C py 196 -1.727762 9 C s
44 1.685814 2 N pz 275 1.631555 13 H s
Vector 190 Occ=0.000000D+00 E= 2.487162D+00
MO Center= -6.3D-02, -2.2D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.017390 3 O s 42 1.838302 2 N px
14 -1.606423 1 O s 43 -1.489382 2 N py
98 1.150102 5 C px 159 1.086721 7 N s
132 -1.003717 6 N s 265 -0.867929 12 H s
246 0.829276 11 N s 106 -0.798613 5 C px
Vector 191 Occ=0.000000D+00 E= 2.608755D+00
MO Center= 4.0D-01, 5.8D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 4.496731 12 H s 159 -4.235017 7 N s
248 4.243355 11 N py 132 3.999341 6 N s
101 -3.968689 5 C s 105 -3.909689 5 C s
174 -3.724330 8 H s 157 3.471841 7 N py
250 3.037815 11 N s 196 2.073933 9 C s
Vector 192 Occ=0.000000D+00 E= 2.783160D+00
MO Center= 2.8D-01, 9.9D-01, -8.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.449935 7 N s 132 -7.383236 6 N s
250 6.404562 11 N s 192 -6.257061 9 C s
246 5.070026 11 N s 174 4.564820 8 H s
157 -4.224111 7 N py 41 -4.049975 2 N s
248 3.391921 11 N py 101 -3.117137 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832683D+00
MO Center= 3.7D-01, 2.8D-01, -7.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.600122 7 N s 132 -1.391004 6 N s
250 0.780388 11 N s 41 -0.727300 2 N s
128 -0.682314 6 N s 192 -0.637039 9 C s
200 0.639794 9 C d -2 109 -0.551691 5 C d -2
275 0.534634 13 H s 195 -0.477166 9 C pz
Vector 194 Occ=0.000000D+00 E= 2.862458D+00
MO Center= 3.3D-01, 2.1D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.857697 11 N s 159 1.675427 7 N s
132 -1.591037 6 N s 192 -1.369852 9 C s
64 0.978597 3 O s 102 -0.877902 5 C px
104 0.853082 5 C pz 219 0.848240 10 O s
196 -0.816167 9 C s 10 -0.728296 1 O s
Vector 195 Occ=0.000000D+00 E= 2.883843D+00
MO Center= 5.6D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.780982 11 N s 246 -2.981777 11 N s
128 -2.634754 6 N s 192 2.541325 9 C s
159 -2.293300 7 N s 155 2.276093 7 N s
105 -2.204815 5 C s 219 -1.976642 10 O s
132 1.914322 6 N s 196 1.763581 9 C s
Vector 196 Occ=0.000000D+00 E= 2.914523D+00
MO Center= 3.2D-01, 1.2D-01, -5.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.104319 7 N s 101 1.067955 5 C s
192 -0.880005 9 C s 132 -0.873113 6 N s
250 -0.842114 11 N s 155 -0.569086 7 N s
135 0.563709 6 N pz 200 -0.565776 9 C d -2
105 0.558597 5 C s 247 0.561363 11 N px
Vector 197 Occ=0.000000D+00 E= 2.946035D+00
MO Center= 3.4D-01, -4.9D-03, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.588197 5 C s 128 -3.055156 6 N s
37 -2.411567 2 N s 155 2.165434 7 N s
246 -1.863921 11 N s 41 1.753058 2 N s
132 -1.719151 6 N s 250 1.651079 11 N s
190 -1.439518 9 C py 223 -1.442846 10 O s
Vector 198 Occ=0.000000D+00 E= 3.008030D+00
MO Center= 3.6D-01, 4.7D-01, -8.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.916140 6 N s 155 -3.747385 7 N s
103 -2.441448 5 C py 37 -1.772961 2 N s
250 -1.685027 11 N s 130 -1.658800 6 N py
99 -1.547439 5 C py 41 1.516159 2 N s
249 -1.511281 11 N pz 190 1.324741 9 C py
Vector 199 Occ=0.000000D+00 E= 3.015178D+00
MO Center= 4.2D-01, 4.8D-01, -8.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.326392 7 N s 128 -2.792436 6 N s
103 1.933547 5 C py 37 1.497469 2 N s
190 -1.290127 9 C py 130 1.240529 6 N py
249 1.239191 11 N pz 40 -1.110070 2 N pz
99 1.083234 5 C py 101 -1.034388 5 C s
Vector 200 Occ=0.000000D+00 E= 3.084208D+00
MO Center= 4.8D-01, 3.9D-01, -9.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.636941 7 N s 250 -1.930049 11 N s
157 -1.700275 7 N py 206 -1.582170 9 C d -1
194 -1.569341 9 C py 101 1.343333 5 C s
161 -1.279656 7 N py 198 -1.191327 9 C py
132 -1.146364 6 N s 174 1.099039 8 H s
Vector 201 Occ=0.000000D+00 E= 3.122736D+00
MO Center= 2.2D-01, -9.3D-02, -3.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -3.185625 6 N s 37 2.899918 2 N s
101 2.467128 5 C s 103 2.281271 5 C py
265 -2.189979 12 H s 132 -1.915970 6 N s
248 -1.921518 11 N py 99 1.869669 5 C py
250 -1.708032 11 N s 130 1.417283 6 N py
Vector 202 Occ=0.000000D+00 E= 3.134254D+00
MO Center= 3.4D-01, 1.4D-01, -6.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.126527 5 C s 192 -4.249708 9 C s
159 -3.688669 7 N s 249 -3.184685 11 N pz
132 3.064956 6 N s 104 -2.242679 5 C pz
246 -2.090945 11 N s 196 1.769280 9 C s
41 -1.611304 2 N s 155 1.606778 7 N s
Vector 203 Occ=0.000000D+00 E= 3.185836D+00
MO Center= 2.8D-02, 1.6D+00, -6.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.255866 7 N s 132 -1.135791 6 N s
250 -1.110926 11 N s 105 0.863225 5 C s
152 -0.856517 7 N px 248 -0.841733 11 N py
148 0.722212 7 N px 101 0.672938 5 C s
265 -0.639421 12 H s 154 -0.583726 7 N pz
Vector 204 Occ=0.000000D+00 E= 3.219889D+00
MO Center= 4.3D-02, 3.3D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.815555 11 N s 248 4.302071 11 N py
132 3.693224 6 N s 101 -3.515399 5 C s
41 -3.441281 2 N s 159 -3.159679 7 N s
246 3.046807 11 N s 265 2.838421 12 H s
105 -2.803142 5 C s 108 2.455650 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.232273D+00
MO Center= -7.5D-03, 1.3D-01, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.378358 2 N s 37 -3.120824 2 N s
155 -2.939286 7 N s 249 2.298769 11 N pz
161 -2.270333 7 N py 128 2.198326 6 N s
248 -2.201618 11 N py 250 -2.174096 11 N s
115 -2.118246 5 C d -1 196 -2.016877 9 C s
Vector 206 Occ=0.000000D+00 E= 3.303414D+00
MO Center= 3.8D-01, 1.4D-01, -7.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.163158 11 N s 37 -3.779278 2 N s
219 -3.740673 10 O s 195 -2.744045 9 C pz
191 -2.522396 9 C pz 248 2.495491 11 N py
104 2.015780 5 C pz 100 1.751113 5 C pz
155 1.513185 7 N s 222 -1.488298 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.335137D+00
MO Center= 6.8D-01, -6.0D-01, -8.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.859175 2 N s 243 -0.755829 11 N px
268 -0.702164 12 H px 239 0.622333 11 N px
38 0.574733 2 N px 250 -0.509902 11 N s
245 -0.492403 11 N pz 14 -0.443001 1 O s
106 0.434367 5 C px 271 0.428579 12 H px
Vector 208 Occ=0.000000D+00 E= 3.401706D+00
MO Center= -4.8D-01, -8.1D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.293306 2 N s 159 -1.737966 7 N s
132 1.586073 6 N s 14 -1.408368 1 O s
38 1.229142 2 N px 246 1.151203 11 N s
105 -1.058230 5 C s 34 -0.984727 2 N px
43 -0.874264 2 N py 101 -0.854345 5 C s
Vector 209 Occ=0.000000D+00 E= 3.415443D+00
MO Center= -5.5D-01, -1.0D+00, 1.2D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.134050 2 N s 246 3.108854 11 N s
159 -2.936838 7 N s 132 2.625195 6 N s
101 -2.516430 5 C s 68 -1.461864 3 O s
195 -1.280435 9 C pz 223 -1.210958 10 O s
250 1.212922 11 N s 248 1.161979 11 N py
Vector 210 Occ=0.000000D+00 E= 3.436410D+00
MO Center= -1.6D-01, 1.5D+00, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.002101 6 N px 121 -0.759540 6 N px
177 -0.650930 8 H px 108 -0.578467 5 C pz
127 0.575872 6 N pz 133 0.559660 6 N px
159 -0.533386 7 N s 196 -0.531243 9 C s
41 0.520024 2 N s 132 0.492118 6 N s
Vector 211 Occ=0.000000D+00 E= 3.470301D+00
MO Center= -6.2D-01, -5.1D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.525407 7 N s 132 -2.785563 6 N s
135 1.858152 6 N pz 101 1.696321 5 C s
39 -1.399522 2 N py 134 -1.381683 6 N py
41 -1.258717 2 N s 175 -1.166276 8 H s
252 1.155473 11 N py 265 -1.086955 12 H s
Vector 212 Occ=0.000000D+00 E= 3.510106D+00
MO Center= 4.9D-02, 1.7D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.886697 6 N s 159 -4.009197 7 N s
192 1.492533 9 C s 175 -1.456134 8 H s
161 1.424690 7 N py 162 -1.391468 7 N pz
219 -1.368761 10 O s 266 1.268631 12 H s
135 -1.071052 6 N pz 196 1.068037 9 C s
Vector 213 Occ=0.000000D+00 E= 3.539869D+00
MO Center= -7.1D-01, -7.6D-01, 1.7D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.077024 11 N s 266 -0.891290 12 H s
128 -0.845816 6 N s 41 0.786870 2 N s
155 0.771809 7 N s 249 -0.733248 11 N pz
44 0.698063 2 N pz 86 0.693796 4 H px
132 -0.684438 6 N s 175 0.654281 8 H s
Vector 214 Occ=0.000000D+00 E= 3.564887D+00
MO Center= -7.8D-02, -7.8D-01, 2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.506752 7 N s 132 -4.086447 6 N s
192 -1.603043 9 C s 249 1.590451 11 N pz
104 1.252413 5 C pz 219 1.228806 10 O s
68 -1.197071 3 O s 266 1.201270 12 H s
135 1.170902 6 N pz 247 -1.173842 11 N px
Vector 215 Occ=0.000000D+00 E= 3.576646D+00
MO Center= -5.2D-02, 7.9D-01, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.192622 6 N s 159 -0.972165 7 N s
152 -0.822229 7 N px 156 0.756987 7 N px
125 0.671039 6 N px 148 0.599415 7 N px
101 0.578576 5 C s 249 -0.572027 11 N pz
250 -0.517274 11 N s 129 -0.500042 6 N px
Vector 216 Occ=0.000000D+00 E= 3.633606D+00
MO Center= 5.6D-01, -3.9D-01, -7.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.725043 6 N s 159 -1.688187 7 N s
37 1.561301 2 N s 105 -1.220840 5 C s
196 1.187466 9 C s 101 -1.038737 5 C s
246 -0.910314 11 N s 247 -0.912228 11 N px
249 -0.879279 11 N pz 102 0.853895 5 C px
Vector 217 Occ=0.000000D+00 E= 3.634238D+00
MO Center= -1.8D-01, -2.0D-01, 3.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.684226 2 N s 105 -2.709310 5 C s
101 -2.598808 5 C s 132 2.488000 6 N s
41 2.347518 2 N s 159 -2.302976 7 N s
196 2.171249 9 C s 192 2.084214 9 C s
155 2.025925 7 N s 104 -1.977873 5 C pz
Vector 218 Occ=0.000000D+00 E= 3.704438D+00
MO Center= -3.6D-01, -5.0D-01, 8.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.560377 5 C s 37 -2.522277 2 N s
155 -2.498429 7 N s 192 2.056990 9 C s
159 2.002320 7 N s 132 -1.511461 6 N s
128 1.456782 6 N s 41 -1.437216 2 N s
105 1.428992 5 C s 266 -1.371087 12 H s
Vector 219 Occ=0.000000D+00 E= 3.720958D+00
MO Center= -2.5D-01, -1.3D+00, 7.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.577106 5 C s 159 2.207809 7 N s
155 -1.758420 7 N s 276 -1.617132 13 H s
132 -1.466813 6 N s 266 -1.466792 12 H s
14 1.384844 1 O s 128 1.291226 6 N s
41 -1.186155 2 N s 158 -1.021013 7 N pz
Vector 220 Occ=0.000000D+00 E= 3.723136D+00
MO Center= -4.0D-01, 2.7D-01, 7.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.059100 2 N s 101 -2.780343 5 C s
105 -1.953413 5 C s 196 1.824733 9 C s
159 -1.582746 7 N s 104 -1.522123 5 C pz
40 -1.363752 2 N pz 246 -1.178185 11 N s
158 1.160784 7 N pz 115 1.103378 5 C d -1
Vector 221 Occ=0.000000D+00 E= 3.750948D+00
MO Center= -4.2D-01, -3.7D-01, 9.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.253768 11 N s 192 -2.723108 9 C s
155 2.470286 7 N s 132 -2.248926 6 N s
159 2.096753 7 N s 104 1.944576 5 C pz
128 -1.618127 6 N s 37 -1.538046 2 N s
157 -1.498881 7 N py 196 -1.479204 9 C s
Vector 222 Occ=0.000000D+00 E= 3.837453D+00
MO Center= 6.6D-01, -8.9D-02, -1.0D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.301451 9 C s 159 -3.449540 7 N s
132 3.240302 6 N s 248 -2.611917 11 N py
196 2.445151 9 C s 246 -2.187024 11 N s
157 1.820584 7 N py 128 -1.738641 6 N s
195 1.647691 9 C pz 252 -1.526188 11 N py
Vector 223 Occ=0.000000D+00 E= 3.852937D+00
MO Center= 2.2D-01, 3.6D-01, -4.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.931890 5 C s 159 4.169112 7 N s
132 -3.885165 6 N s 192 2.657654 9 C s
249 -2.601532 11 N pz 246 -2.577856 11 N s
250 -2.375274 11 N s 105 2.287705 5 C s
158 2.052225 7 N pz 247 1.811830 11 N px
Vector 224 Occ=0.000000D+00 E= 3.919319D+00
MO Center= -4.1D-01, -2.8D-01, 7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.957861 6 N s 159 -4.166123 7 N s
246 -2.170500 11 N s 250 -1.841694 11 N s
196 1.799039 9 C s 192 1.735454 9 C s
10 -1.550565 1 O s 128 1.507414 6 N s
158 -1.494041 7 N pz 35 -1.435610 2 N py
Vector 225 Occ=0.000000D+00 E= 4.097239D+00
MO Center= -2.7D-01, 4.0D-02, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.488436 6 N s 155 -2.415985 7 N s
101 -2.347591 5 C s 159 2.336212 7 N s
132 -1.476441 6 N s 103 -1.464852 5 C py
158 -1.445706 7 N pz 246 -1.310561 11 N s
131 -1.236728 6 N pz 36 -1.080317 2 N pz
Vector 226 Occ=0.000000D+00 E= 4.268853D+00
MO Center= -3.2D-01, 1.7D-01, 4.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.837123 6 N s 159 4.605519 7 N s
155 -4.144753 7 N s 132 -3.568285 6 N s
37 -2.049182 2 N s 158 -1.967986 7 N pz
41 1.819033 2 N s 131 -1.652485 6 N pz
192 1.649413 9 C s 99 -1.515433 5 C py
Vector 227 Occ=0.000000D+00 E= 4.316448D+00
MO Center= 2.1D-01, 1.2D+00, -8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.795511 6 N s 159 -2.517172 7 N s
155 2.332828 7 N s 192 -2.221241 9 C s
196 1.935687 9 C s 105 -1.907021 5 C s
128 -1.750002 6 N s 219 1.697877 10 O s
174 -1.352372 8 H s 246 1.095230 11 N s
Vector 228 Occ=0.000000D+00 E= 4.321588D+00
MO Center= 3.0D-02, 1.4D+00, -5.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.018769 6 N s 159 -1.776362 7 N s
192 -1.358405 9 C s 196 1.128080 9 C s
105 -1.116369 5 C s 219 1.094030 10 O s
155 0.902526 7 N s 174 -0.832403 8 H s
246 0.684014 11 N s 135 -0.657919 6 N pz
Vector 229 Occ=0.000000D+00 E= 4.365220D+00
MO Center= -1.2D-01, 4.6D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.528453 5 C s 37 -4.311803 2 N s
155 2.242685 7 N s 159 -2.011203 7 N s
103 -1.852206 5 C py 128 -1.523155 6 N s
246 -1.518810 11 N s 158 1.393000 7 N pz
40 1.380224 2 N pz 131 1.167605 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.415454D+00
MO Center= -2.6D-01, 8.5D-01, 1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.541149 6 N d -2 163 0.425215 7 N d -2
137 0.421555 6 N d -1 140 -0.406558 6 N d 2
42 0.374921 2 N px 47 0.368849 2 N d 0
141 -0.361463 6 N d -2 275 -0.349439 13 H s
192 0.343719 9 C s 52 -0.318810 2 N d 0
Vector 231 Occ=0.000000D+00 E= 4.457877D+00
MO Center= 5.7D-02, -2.2D-01, -7.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.629789 2 N py 102 0.555245 5 C px
67 0.542813 3 O pz 128 0.544761 6 N s
256 0.544016 11 N d 0 14 0.487222 1 O s
49 -0.446689 2 N d 2 54 0.445200 2 N d 2
68 -0.413185 3 O s 105 -0.415081 5 C s
Vector 232 Occ=0.000000D+00 E= 4.488036D+00
MO Center= -1.9D-01, 9.2D-02, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.651365 3 O s 45 0.543322 2 N d -2
50 -0.512825 2 N d -2 10 -0.430405 1 O s
101 -0.411596 5 C s 46 0.383654 2 N d -1
12 -0.357614 1 O py 83 -0.348370 4 H s
136 0.333673 6 N d -2 40 -0.322867 2 N pz
Vector 233 Occ=0.000000D+00 E= 4.525192D+00
MO Center= -2.2D-01, 1.4D-01, 3.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.829344 5 C s 128 -4.616426 6 N s
103 1.841408 5 C py 155 1.586283 7 N s
246 -1.353935 11 N s 252 -1.172299 11 N py
130 1.139153 6 N py 196 1.108724 9 C s
37 -0.878530 2 N s 266 -0.857939 12 H s
Vector 234 Occ=0.000000D+00 E= 4.543155D+00
MO Center= -7.1D-02, 2.8D-01, 3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.600118 6 N s 47 0.517716 2 N d 0
101 0.502368 5 C s 52 -0.496038 2 N d 0
246 -0.490966 11 N s 64 -0.485719 3 O s
10 0.471768 1 O s 43 -0.458329 2 N py
138 -0.454403 6 N d 0 129 -0.392372 6 N px
Vector 235 Occ=0.000000D+00 E= 4.573544D+00
MO Center= -1.8D-01, -7.3D-01, 7.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.164921 5 C s 37 -2.655704 2 N s
128 -2.627371 6 N s 105 2.343895 5 C s
246 -2.210125 11 N s 196 -1.389221 9 C s
250 -1.219989 11 N s 108 -1.210912 5 C pz
41 1.155224 2 N s 44 1.151633 2 N pz
Vector 236 Occ=0.000000D+00 E= 4.576504D+00
MO Center= -7.4D-02, 5.8D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.062181 3 O s 42 0.857793 2 N px
41 -0.747816 2 N s 196 0.746917 9 C s
14 -0.729538 1 O s 163 -0.590863 7 N d -2
168 0.537377 7 N d -2 43 -0.519409 2 N py
159 0.494465 7 N s 106 -0.478288 5 C px
Vector 237 Occ=0.000000D+00 E= 4.599601D+00
MO Center= -5.7D-01, -2.5D-01, 9.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.650226 5 C s 128 -2.445527 6 N s
105 1.983628 5 C s 155 1.801800 7 N s
196 -1.719256 9 C s 68 -1.363242 3 O s
131 1.165314 6 N pz 108 -1.128639 5 C pz
42 -1.073653 2 N px 37 -1.045673 2 N s
Vector 238 Occ=0.000000D+00 E= 4.628345D+00
MO Center= 4.9D-01, 4.9D-01, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.231255 6 N s 159 -2.843725 7 N s
155 2.824188 7 N s 246 -2.627786 11 N s
128 -1.661889 6 N s 134 1.605274 6 N py
130 -1.478010 6 N py 131 1.452832 6 N pz
135 -1.417003 6 N pz 158 1.332362 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.654355D+00
MO Center= 8.0D-01, 3.5D-01, -1.5D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.998397 10 O px 212 -0.799871 10 O px
220 -0.717564 10 O px 218 0.572723 10 O pz
43 0.536403 2 N py 68 -0.506434 3 O s
214 -0.462738 10 O pz 41 0.456631 2 N s
222 -0.446857 10 O pz 14 0.434421 1 O s
Vector 240 Occ=0.000000D+00 E= 4.677234D+00
MO Center= 2.6D-02, -7.6D-02, 2.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.570661 11 N s 52 0.549592 2 N d 0
114 -0.532255 5 C d -2 141 -0.511058 6 N d -2
192 -0.492216 9 C s 101 -0.487980 5 C s
108 0.484496 5 C pz 250 0.473391 11 N s
41 -0.462122 2 N s 254 -0.455089 11 N d -2
Vector 241 Occ=0.000000D+00 E= 4.694254D+00
MO Center= -2.6D-01, 1.1D+00, 6.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.038841 6 N s 159 -4.955985 7 N s
155 -2.112866 7 N s 37 -2.020624 2 N s
192 1.861381 9 C s 103 -1.524531 5 C py
128 1.524295 6 N s 130 -1.522115 6 N py
195 1.369054 9 C pz 161 1.250617 7 N py
Vector 242 Occ=0.000000D+00 E= 4.738882D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.983795 5 C s 216 0.785358 10 O px
37 -0.668062 2 N s 212 -0.612783 10 O px
128 -0.578239 6 N s 132 -0.576491 6 N s
159 0.539777 7 N s 116 -0.531836 5 C d 0
105 0.523073 5 C s 259 -0.505052 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.760773D+00
MO Center= -4.5D-01, -6.8D-01, 1.0D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.252900 5 C s 105 1.759454 5 C s
132 -1.215412 6 N s 41 -1.133757 2 N s
159 1.127365 7 N s 246 -1.039786 11 N s
196 -0.801091 9 C s 250 -0.794655 11 N s
44 0.712304 2 N pz 97 0.702670 5 C s
Vector 244 Occ=0.000000D+00 E= 4.807669D+00
MO Center= 1.8D-01, 1.3D+00, -8.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.628006 7 N s 132 2.447143 6 N s
128 -2.152420 6 N s 105 -2.120020 5 C s
192 -1.763026 9 C s 159 -1.723813 7 N s
104 -1.572538 5 C pz 196 1.377980 9 C s
37 1.368172 2 N s 195 -1.346904 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.827392D+00
MO Center= 4.0D-01, -2.8D-01, -5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.318025 5 C s 41 -2.095973 2 N s
37 -1.940913 2 N s 132 1.839313 6 N s
104 1.617633 5 C pz 128 -1.425617 6 N s
40 1.324550 2 N pz 103 -1.208567 5 C py
192 1.103582 9 C s 260 1.052020 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.890367D+00
MO Center= 6.3D-01, -3.3D-01, -8.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.435619 5 C s 246 -1.716806 11 N s
41 -1.486759 2 N s 159 1.261297 7 N s
266 1.163847 12 H s 248 1.107440 11 N py
196 1.074753 9 C s 261 -1.025354 11 N d 0
37 -1.020233 2 N s 244 -0.871359 11 N py
Vector 247 Occ=0.000000D+00 E= 4.950535D+00
MO Center= -3.2D-01, 3.6D-01, 3.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.896946 2 N s 128 -1.432539 6 N s
10 1.192225 1 O s 64 1.121822 3 O s
159 -1.119068 7 N s 103 1.097979 5 C py
104 -1.060940 5 C pz 132 1.061457 6 N s
40 -0.912992 2 N pz 39 0.905529 2 N py
Vector 248 Occ=0.000000D+00 E= 4.981259D+00
MO Center= -1.8D-01, 6.1D-01, 4.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.074202 6 N s 159 -3.984784 7 N s
158 2.069827 7 N pz 246 2.032899 11 N s
131 1.928729 6 N pz 155 1.785511 7 N s
130 -1.568652 6 N py 101 -1.549192 5 C s
194 1.482727 9 C py 128 -1.462207 6 N s
Vector 249 Occ=0.000000D+00 E= 4.993204D+00
MO Center= -2.5D-01, -9.3D-01, 8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.864278 6 N s 10 -1.188912 1 O s
159 -1.101071 7 N s 103 -1.081861 5 C py
118 1.062306 5 C d 2 132 1.045462 6 N s
130 -0.997292 6 N py 249 -0.994126 11 N pz
53 0.932035 2 N d 1 155 -0.899383 7 N s
Vector 250 Occ=0.000000D+00 E= 5.087327D+00
MO Center= 1.2D-01, 1.4D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.494946 7 N s 104 2.444356 5 C pz
265 2.349361 12 H s 250 2.089666 11 N s
37 -2.063123 2 N s 41 -1.954211 2 N s
105 -1.631104 5 C s 248 1.609239 11 N py
128 1.393901 6 N s 108 1.382869 5 C pz
Vector 251 Occ=0.000000D+00 E= 5.145717D+00
MO Center= 4.7D-01, 5.4D-01, -9.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.029918 7 N s 132 -2.216933 6 N s
157 -1.716400 7 N py 194 -1.671012 9 C py
174 1.628369 8 H s 206 -1.326502 9 C d -1
245 1.304895 11 N pz 250 -1.301843 11 N s
37 -1.292193 2 N s 161 -1.248360 7 N py
Vector 252 Occ=0.000000D+00 E= 5.217187D+00
MO Center= -6.8D-01, -7.4D-01, 1.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.922789 3 O s 159 1.913493 7 N s
68 -1.642395 3 O s 132 -1.610642 6 N s
36 -1.029663 2 N pz 83 -0.953738 4 H s
100 -0.921368 5 C pz 265 -0.808183 12 H s
61 0.777013 3 O px 62 -0.692602 3 O py
Vector 253 Occ=0.000000D+00 E= 5.328975D+00
MO Center= -2.1D-02, -2.9D-01, 1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.933183 1 O s 192 1.858556 9 C s
155 -1.666856 7 N s 10 -1.623228 1 O s
68 -1.579722 3 O s 37 -1.246375 2 N s
115 -1.127490 5 C d -1 174 1.122046 8 H s
101 1.114044 5 C s 64 1.056011 3 O s
Vector 254 Occ=0.000000D+00 E= 5.423948D+00
MO Center= 1.1D-01, 4.8D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.053608 7 N s 265 2.743291 12 H s
128 -2.559054 6 N s 174 -2.553170 8 H s
250 2.489318 11 N s 249 1.622095 11 N pz
248 1.549813 11 N py 14 1.496817 1 O s
103 1.474844 5 C py 172 -1.430436 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.561385D+00
MO Center= 2.7D-01, -4.7D-01, -2.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.834543 7 N s 246 -4.783539 11 N s
132 4.408042 6 N s 68 2.273653 3 O s
192 1.729678 9 C s 161 1.710200 7 N py
196 1.662775 9 C s 14 -1.568265 1 O s
128 1.502687 6 N s 265 1.273752 12 H s
Vector 256 Occ=0.000000D+00 E= 5.610443D+00
MO Center= -1.8D-01, 8.4D-01, -8.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.983908 6 N s 246 -1.720854 11 N s
103 -1.427391 5 C py 159 -1.171293 7 N s
154 -1.109724 7 N pz 127 -1.025573 6 N pz
153 1.026892 7 N py 14 -0.966656 1 O s
105 0.898071 5 C s 174 -0.872624 8 H s
Vector 257 Occ=0.000000D+00 E= 5.773473D+00
MO Center= 7.9D-01, 2.6D-01, -1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -5.195696 10 O s 159 -5.005244 7 N s
132 4.947640 6 N s 192 3.940298 9 C s
196 2.944824 9 C s 191 -2.406511 9 C pz
105 -2.148980 5 C s 41 -2.070727 2 N s
195 -1.991531 9 C pz 218 -1.817589 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.869986D+00
MO Center= -4.9D-01, -6.9D-02, 7.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.598639 10 O s 41 -2.216063 2 N s
104 1.758044 5 C pz 192 -1.661973 9 C s
128 1.567992 6 N s 115 -1.504877 5 C d -1
63 1.467089 3 O pz 37 -1.458810 2 N s
40 1.457247 2 N pz 191 1.408126 9 C pz
Vector 259 Occ=0.000000D+00 E= 5.873074D+00
MO Center= -2.5D-01, -1.3D+00, 9.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.426394 7 N s 132 2.214471 6 N s
219 -2.090982 10 O s 8 1.638220 1 O py
196 1.568917 9 C s 105 -1.560333 5 C s
35 1.480872 2 N py 192 1.456771 9 C s
104 -1.433077 5 C pz 14 -1.420401 1 O s
Vector 260 Occ=0.000000D+00 E= 6.415457D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 4.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.866832 10 O d -2 228 0.539293 10 O d -1
231 -0.473259 10 O d 2 232 -0.462879 10 O d -2
233 -0.287848 10 O d -1 236 0.253211 10 O d 2
205 0.223475 9 C d -2 101 0.181687 5 C s
206 0.138737 9 C d -1 37 -0.137006 2 N s
Vector 261 Occ=0.000000D+00 E= 6.463263D+00
MO Center= -2.3D-02, -1.5D+00, 8.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.589056 5 C s 41 -1.754706 2 N s
37 -1.471724 2 N s 132 1.142416 6 N s
40 0.943054 2 N pz 159 -0.938300 7 N s
103 -0.853655 5 C py 21 0.730456 1 O d 1
105 0.640750 5 C s 38 -0.609587 2 N px
Vector 262 Occ=0.000000D+00 E= 6.470919D+00
MO Center= -9.9D-01, -7.4D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.381692 5 C s 159 -1.205036 7 N s
132 0.913054 6 N s 39 -0.862199 2 N py
105 0.824020 5 C s 76 -0.776537 3 O d 2
128 -0.711234 6 N s 246 -0.665694 11 N s
195 0.589761 9 C pz 81 0.489167 3 O d 2
Vector 263 Occ=0.000000D+00 E= 6.475596D+00
MO Center= 1.1D+00, 2.6D-01, -1.9D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 1.859657 5 C s 196 -1.778149 9 C s
195 1.330879 9 C pz 219 1.291767 10 O s
155 -1.109254 7 N s 246 -1.063099 11 N s
101 0.934554 5 C s 108 -0.784943 5 C pz
231 -0.782917 10 O d 2 37 -0.755859 2 N s
Vector 264 Occ=0.000000D+00 E= 6.500902D+00
MO Center= -2.3D-01, -1.7D+00, 1.2D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.116780 11 N s 41 -0.946948 2 N s
39 -0.871529 2 N py 155 0.788400 7 N s
246 0.756506 11 N s 19 0.740618 1 O d -1
64 0.717731 3 O s 159 -0.686632 7 N s
195 -0.656742 9 C pz 10 -0.598502 1 O s
Vector 265 Occ=0.000000D+00 E= 6.512489D+00
MO Center= -1.2D+00, -6.0D-01, 1.9D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.691362 7 N s 37 -1.458657 2 N s
132 -1.389622 6 N s 101 1.275898 5 C s
105 1.090563 5 C s 41 -0.986592 2 N s
155 -0.935372 7 N s 73 0.909995 3 O d -1
196 -0.812907 9 C s 128 0.780659 6 N s
Vector 266 Occ=0.000000D+00 E= 6.620587D+00
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -1.358223 3 O s 10 1.240578 1 O s
68 -1.043410 3 O s 39 0.994429 2 N py
246 -0.976005 11 N s 128 0.907129 6 N s
159 0.887181 7 N s 14 0.847306 1 O s
65 -0.807709 3 O px 250 -0.805963 11 N s
Vector 267 Occ=0.000000D+00 E= 6.679873D+00
MO Center= 1.3D+00, 7.6D-01, -2.5D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.847836 10 O d 0 234 -0.651106 10 O d 0
230 -0.581859 10 O d 1 220 -0.505825 10 O px
207 -0.480264 9 C d 0 235 0.446712 10 O d 1
231 -0.430132 10 O d 2 159 -0.379387 7 N s
37 -0.370762 2 N s 236 0.329402 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.687674D+00
MO Center= -6.5D-01, -1.2D+00, 1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.717424 7 N s 10 1.649017 1 O s
64 1.609105 3 O s 37 -1.227520 2 N s
41 1.217402 2 N s 40 -1.190925 2 N pz
39 1.039043 2 N py 275 -1.031250 13 H s
11 -1.002152 1 O px 101 -0.955923 5 C s
Vector 269 Occ=0.000000D+00 E= 6.768726D+00
MO Center= -6.8D-01, -1.3D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.661793 3 O s 14 -2.376973 1 O s
10 -1.999121 1 O s 64 1.983200 3 O s
39 -1.782785 2 N py 43 -1.526619 2 N py
38 1.376086 2 N px 159 -1.331565 7 N s
42 1.179704 2 N px 103 1.100455 5 C py
Vector 270 Occ=0.000000D+00 E= 6.780798D+00
MO Center= -7.6D-01, -1.2D+00, 1.7D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.689114 2 N s 64 -1.813597 3 O s
10 -1.503424 1 O s 246 -0.984189 11 N s
196 0.966872 9 C s 192 0.946144 9 C s
104 -0.924860 5 C pz 14 -0.829155 1 O s
65 -0.698024 3 O px 12 -0.688420 1 O py
Vector 271 Occ=0.000000D+00 E= 6.855459D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.537838 9 C s 219 -2.588736 10 O s
132 2.185883 6 N s 159 -1.976887 7 N s
223 -1.695988 10 O s 222 -1.541609 10 O pz
196 1.191452 9 C s 250 -1.125737 11 N s
246 -1.023163 11 N s 230 0.868968 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.901735D+00
MO Center= 1.4D+00, 8.2D-01, -2.7D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.323055 9 C d -1 221 1.060070 10 O py
228 -0.982542 10 O d -1 233 0.956607 10 O d -1
248 0.810443 11 N py 246 0.750012 11 N s
205 -0.640358 9 C d -2 192 -0.598021 9 C s
155 -0.571223 7 N s 157 0.534048 7 N py
Vector 273 Occ=0.000000D+00 E= 6.981085D+00
MO Center= -5.2D-01, -1.5D+00, 1.5D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.572539 1 O s 68 -2.550709 3 O s
43 1.719809 2 N py 12 1.662563 1 O py
275 1.585748 13 H s 67 1.448120 3 O pz
39 1.426591 2 N py 38 -1.233796 2 N px
42 -1.148091 2 N px 83 -1.036543 4 H s
Vector 274 Occ=0.000000D+00 E= 7.022998D+00
MO Center= -9.3D-01, -1.0D+00, 1.8D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.636612 2 N s 83 -1.545997 4 H s
67 1.457984 3 O pz 68 -1.081528 3 O s
275 -1.035351 13 H s 12 -0.963925 1 O py
159 0.951094 7 N s 64 0.721320 3 O s
91 0.720990 4 H pz 23 0.714631 1 O d -2
Vector 275 Occ=0.000000D+00 E= 2.353572D+01
MO Center= 1.2D-01, 3.9D-02, -1.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.016387 5 C s 92 -1.821891 5 C s
101 -1.763167 5 C s 246 1.310872 11 N s
192 -1.232786 9 C s 37 1.050206 2 N s
184 1.018950 9 C s 183 -0.920826 9 C s
219 0.887418 10 O s 97 -0.865623 5 C s
Vector 276 Occ=0.000000D+00 E= 2.373078D+01
MO Center= 6.6D-01, 4.9D-01, -1.3D+00, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.036326 9 C s 183 -1.825744 9 C s
219 1.694775 10 O s 192 -1.189792 9 C s
196 1.122461 9 C s 188 -1.057340 9 C s
105 -1.042031 5 C s 93 -1.030100 5 C s
195 0.939092 9 C pz 92 0.923149 5 C s
Vector 277 Occ=0.000000D+00 E= 3.499219D+01
MO Center= -1.9D-01, 6.1D-01, 9.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.462883 5 C s 147 -1.358111 7 N s
29 -1.318116 2 N s 146 1.277784 7 N s
28 1.237179 2 N s 120 -1.151176 6 N s
119 1.083685 6 N s 128 -0.863635 6 N s
250 -0.851765 11 N s 192 0.806975 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517401D+01
MO Center= -2.4D-01, 2.3D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.699242 2 N s 28 1.586101 2 N s
147 1.436565 7 N s 146 -1.344255 7 N s
250 0.657385 11 N s 192 -0.606122 9 C s
41 -0.583056 2 N s 104 0.564442 5 C pz
33 0.498672 2 N s 248 0.491812 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520985D+01
MO Center= 6.2D-02, 4.6D-01, -2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.386026 11 N s 120 -1.349522 6 N s
237 1.298427 11 N s 119 1.262375 6 N s
147 0.955522 7 N s 146 -0.893338 7 N s
128 -0.864882 6 N s 29 0.792573 2 N s
103 0.762266 5 C py 28 -0.739007 2 N s
Vector 280 Occ=0.000000D+00 E= 3.529200D+01
MO Center= 2.2D-01, 3.4D-01, -4.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.698899 11 N s 237 1.587549 11 N s
120 1.393334 6 N s 119 -1.300118 6 N s
246 -1.008389 11 N s 128 0.928905 6 N s
147 -0.664590 7 N s 195 0.639150 9 C pz
146 0.619841 7 N s 103 -0.612116 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952745D+01
MO Center= -5.7D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.210599 2 N s 2 1.831472 1 O s
1 -1.751835 1 O s 56 1.467980 3 O s
55 -1.404372 3 O s 14 -1.088226 1 O s
68 -0.847832 3 O s 10 0.706127 1 O s
64 0.539060 3 O s 108 -0.533541 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956539D+01
MO Center= -8.5D-01, -1.1D+00, 1.7D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.821428 3 O s 55 1.740881 3 O s
2 1.473426 1 O s 1 -1.408047 1 O s
68 1.106560 3 O s 14 -0.882553 1 O s
64 -0.810645 3 O s 10 0.674203 1 O s
43 -0.656500 2 N py 132 0.567345 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967170D+01
MO Center= 1.3D+00, 8.2D-01, -2.6D+00, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.341102 10 O s 210 2.236605 10 O s
195 -0.749606 9 C pz 219 -0.707057 10 O s
128 -0.542359 6 N s 223 -0.436130 10 O s
215 0.423174 10 O s 155 0.417652 7 N s
193 0.394117 9 C px 105 -0.368317 5 C s
center of mass
--------------
x = 0.07316377 y = 0.00160627 z = -0.13368298
moments of inertia (a.u.)
------------------
1723.146088276136 -123.609951764479 527.628985035120
-123.609951764479 1369.077209537643 496.151703456344
527.628985035120 496.151703456344 961.543818101578
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.521363 -2.254275 -2.254275 3.987188
1 0 1 0 -0.633785 0.601979 0.601979 -1.837743
1 0 0 1 1.228357 3.899901 3.899901 -6.571445
2 2 0 0 -30.751081 -94.129233 -94.129233 157.507385
2 1 1 0 3.313932 -30.444837 -30.444837 64.203607
2 1 0 1 -7.175019 133.753086 133.753086 -274.681191
2 0 2 0 -9.975240 -184.561852 -184.561852 359.148465
2 0 1 1 -12.312936 124.762288 124.762288 -261.837513
2 0 0 2 -14.702379 -286.491859 -286.491859 558.281339
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.086194 -3.992505 2.395359 -0.000308 0.006808 -0.000965
2 N -0.966358 -1.646894 2.256828 -0.005239 -0.003823 0.002423
3 O -2.653996 -0.779928 3.884350 0.006339 -0.000924 -0.003123
4 H -2.182337 -1.272547 5.616739 -0.001814 -0.001427 0.000063
5 C -0.121238 -0.218660 0.408421 0.002036 0.002896 -0.001150
6 N -0.723065 2.366406 0.398118 0.003829 -0.005205 -0.002789
7 N 0.169994 3.233016 -1.584838 -0.002275 0.007110 0.000615
8 H -0.043848 5.116544 -2.028338 -0.000513 -0.001879 0.000832
9 C 1.580005 1.239059 -3.177670 -0.005427 -0.002566 0.009572
10 O 2.607785 1.567899 -5.099895 0.003392 -0.001495 -0.005056
11 N 1.232662 -0.871331 -1.631430 0.000916 0.001184 -0.002185
12 H 1.950189 -2.601813 -2.069539 -0.000283 -0.000033 0.000318
13 H -1.422817 -5.134431 3.015941 -0.000653 -0.000646 0.001445
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 28.30 |
----------------------------------------
| WALL | 0.03 | 28.36 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -522.55859323 -1.0D-03 0.00607 0.00171 0.03214 0.08505 3388.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32778 -0.00607
2 Stretch 1 13 0.98655 0.00134
3 Stretch 2 3 1.32279 -0.00586
4 Stretch 2 5 1.31452 0.00046
5 Stretch 3 4 0.98522 -0.00002
6 Stretch 5 6 1.40455 -0.00257
7 Stretch 5 11 1.34082 -0.00167
8 Stretch 6 7 1.23885 -0.00239
9 Stretch 7 8 1.03021 -0.00195
10 Stretch 7 9 1.54290 0.00092
11 Stretch 9 10 1.16652 0.00577
12 Stretch 9 11 1.39659 -0.00343
13 Stretch 11 12 1.01808 -0.00015
14 Bend 1 2 3 121.67500 -0.00028
15 Bend 1 2 5 117.33700 -0.00020
16 Bend 2 1 13 109.84530 -0.00000
17 Bend 2 3 4 110.06126 0.00082
18 Bend 2 5 6 119.05972 -0.00046
19 Bend 2 5 11 129.25227 -0.00028
20 Bend 3 2 5 120.98079 0.00048
21 Bend 5 6 7 106.10043 0.00150
22 Bend 5 11 9 109.63443 -0.00024
23 Bend 5 11 12 127.90169 -0.00008
24 Bend 6 5 11 111.64846 0.00073
25 Bend 6 7 8 120.61038 0.00099
26 Bend 6 7 9 113.20708 -0.00270
27 Bend 7 9 10 126.85737 0.00108
28 Bend 7 9 11 99.38931 0.00071
29 Bend 8 7 9 126.17919 0.00171
30 Bend 9 11 12 122.46271 0.00032
31 Bend 10 9 11 133.75130 -0.00179
32 Torsion 1 2 3 4 44.75163 -0.00118
33 Torsion 1 2 5 6 -171.11224 0.00021
34 Torsion 1 2 5 11 11.38228 0.00045
35 Torsion 2 5 6 7 -176.41360 0.00041
36 Torsion 2 5 11 9 176.36263 -0.00039
37 Torsion 2 5 11 12 -4.02863 -0.00019
38 Torsion 3 2 1 13 33.62109 -0.00031
39 Torsion 3 2 5 6 9.84830 -0.00014
40 Torsion 3 2 5 11 -167.65718 0.00010
41 Torsion 4 3 2 5 -136.25100 -0.00081
42 Torsion 5 2 1 13 -145.41126 -0.00067
43 Torsion 5 6 7 8 179.51706 -0.00018
44 Torsion 5 6 7 9 -1.10788 -0.00011
45 Torsion 5 11 9 7 0.57183 0.00006
46 Torsion 5 11 9 10 -179.93744 0.00010
47 Torsion 6 5 11 9 -1.29148 -0.00014
48 Torsion 6 5 11 12 178.31725 0.00006
49 Torsion 6 7 9 10 -179.15923 0.00001
50 Torsion 6 7 9 11 0.38101 0.00003
51 Torsion 7 6 5 11 1.50833 0.00019
52 Torsion 7 9 11 12 -179.06226 -0.00013
53 Torsion 8 7 9 10 0.17442 0.00008
54 Torsion 8 7 9 11 179.71466 0.00010
55 Torsion 10 9 11 12 0.42847 -0.00009
Restricting large step in mode 1 eval= 6.1D-04 step= 5.4D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3391.0
Time prior to 1st pass: 3391.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5567299387 -9.92D+02 8.06D-04 1.65D-02 3404.8
d= 0,ls=0.0,diis 2 -522.5590925236 -2.36D-03 1.20D-04 3.42D-04 3419.0
d= 0,ls=0.0,diis 3 -522.5590205984 7.19D-05 7.17D-05 1.02D-03 3433.0
d= 0,ls=0.0,diis 4 -522.5591282906 -1.08D-04 2.19D-05 7.14D-05 3447.0
d= 0,ls=0.0,diis 5 -522.5591334166 -5.13D-06 1.16D-05 2.60D-05 3461.0
d= 0,ls=0.0,diis 6 -522.5591361218 -2.71D-06 2.98D-06 1.28D-06 3475.1
d= 0,ls=0.0,diis 7 -522.5591362571 -1.35D-07 9.38D-07 2.40D-07 3488.4
Total DFT energy = -522.559136257072
One electron energy = -1616.426684459282
Coulomb energy = 689.371215300807
Exchange-Corr. energy = -65.106895614165
Nuclear repulsion energy = 469.603228515567
Numeric. integr. density = 65.999996199609
Total iterative time = 97.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962733D+01
MO Center= -5.3D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469648 1 O s
14 0.029939 1 O s 41 -0.027617 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962094D+01
MO Center= -1.4D+00, -4.3D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551331 3 O s 56 0.469648 3 O s
41 -0.032181 2 N s 68 0.029665 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953827D+01
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551287 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495399D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465554 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487521D+01
MO Center= 8.7D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557311 7 N s 147 0.465635 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485404D+01
MO Center= -3.8D-01, 1.2D+00, 2.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465692 6 N s
128 -0.031722 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479942D+01
MO Center= 6.6D-01, -4.6D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075056D+01
MO Center= -6.1D-02, -1.2D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563003 5 C s 93 0.462916 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073428D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563076 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.637424D+00
MO Center= -6.1D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363499 2 N s 6 0.276288 1 O s
60 0.271839 3 O s 41 0.241904 2 N s
10 0.213509 1 O s 64 0.204732 3 O s
37 0.168880 2 N s 14 -0.155605 1 O s
68 -0.141563 3 O s 29 -0.130177 2 N s
Vector 11 Occ=2.000000D+00 E=-1.567963D+00
MO Center= 2.3D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328206 7 N s 124 0.312214 6 N s
128 0.178166 6 N s 155 0.173997 7 N s
97 0.135256 5 C s 188 0.133380 9 C s
242 0.128145 11 N s 246 0.127228 11 N s
147 -0.118926 7 N s 120 -0.113449 6 N s
Vector 12 Occ=2.000000D+00 E=-1.499345D+00
MO Center= -6.9D-01, -1.2D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.379286 3 O s 6 0.375430 1 O s
64 -0.321500 3 O s 10 0.318179 1 O s
68 0.174838 3 O s 14 -0.168304 1 O s
56 0.130908 3 O s 2 -0.129475 1 O s
35 -0.111250 2 N py 43 -0.108309 2 N py
Vector 13 Occ=2.000000D+00 E=-1.485047D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.462099 10 O s 219 0.319556 10 O s
188 0.265916 9 C s 211 -0.160570 10 O s
124 -0.119793 6 N s 218 0.105604 10 O pz
184 -0.100889 9 C s 210 -0.100461 10 O s
191 -0.092371 9 C pz 187 -0.087458 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400814D+00
MO Center= 3.1D-01, -4.1D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.377297 11 N s 246 0.250379 11 N s
97 0.240445 5 C s 151 -0.202023 7 N s
238 -0.138194 11 N s 6 -0.114626 1 O s
124 -0.109045 6 N s 10 -0.099144 1 O s
215 -0.098865 10 O s 93 -0.089869 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320965D+00
MO Center= -2.0D-01, -4.5D-01, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.251426 2 N s 242 -0.216274 11 N s
97 0.211047 5 C s 37 0.209954 2 N s
60 -0.195927 3 O s 246 -0.182639 11 N s
64 -0.171757 3 O s 6 -0.165723 1 O s
41 -0.144383 2 N s 10 -0.134897 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214897D+00
MO Center= -7.4D-02, 8.0D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308521 7 N s 124 -0.264325 6 N s
155 0.265312 7 N s 128 -0.251630 6 N s
33 0.190048 2 N s 37 0.143767 2 N s
99 -0.132606 5 C py 196 0.131100 9 C s
41 -0.123030 2 N s 6 -0.121743 1 O s
Vector 17 Occ=2.000000D+00 E=-1.109132D+00
MO Center= 2.5D-01, 4.2D-01, -5.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361346 7 N s 132 -0.288102 6 N s
188 -0.221486 9 C s 196 -0.205937 9 C s
244 -0.151696 11 N py 242 0.145442 11 N s
105 0.143962 5 C s 154 0.143264 7 N pz
126 0.130660 6 N py 192 -0.130079 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086513D+00
MO Center= -2.9D-01, -2.1D-01, 5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.232714 5 C s 63 0.175786 3 O pz
33 -0.170153 2 N s 37 -0.136601 2 N s
60 0.136251 3 O s 245 0.135170 11 N pz
64 0.127023 3 O s 59 0.118604 3 O pz
36 -0.116851 2 N pz 101 0.116783 5 C s
Vector 19 Occ=2.000000D+00 E=-1.064698D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.244170 1 O py 35 -0.183044 2 N py
4 0.163465 1 O py 12 0.144282 1 O py
63 0.135994 3 O pz 34 0.131121 2 N px
31 -0.119657 2 N py 275 -0.119001 13 H s
153 -0.111080 7 N py 274 -0.107615 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024398D+00
MO Center= 1.1D-02, -3.7D-01, 1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.203445 11 N pz 100 0.195664 5 C pz
188 0.153960 9 C s 63 0.149166 3 O pz
34 0.145647 2 N px 241 -0.137157 11 N pz
96 0.133017 5 C pz 243 0.130160 11 N px
249 -0.106522 11 N pz 59 0.100379 3 O pz
Vector 21 Occ=2.000000D+00 E=-9.816854D-01
MO Center= -1.8D-01, 5.0D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184263 7 N py 36 0.175424 2 N pz
99 0.165289 5 C py 127 0.165115 6 N pz
126 -0.132767 6 N py 174 0.132363 8 H s
128 0.128379 6 N s 149 0.127973 7 N py
154 -0.121210 7 N pz 32 0.118219 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.535871D-01
MO Center= -2.8D-01, -1.4D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.162414 2 N py 98 0.147222 5 C px
36 0.133027 2 N pz 125 0.131091 6 N px
61 0.122584 3 O px 154 0.122098 7 N pz
31 0.106305 2 N py 34 0.102430 2 N px
40 0.100721 2 N pz 126 0.098894 6 N py
Vector 23 Occ=2.000000D+00 E=-9.405641D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259389 11 N py 153 0.196908 7 N py
190 -0.188558 9 C py 265 -0.187848 12 H s
240 0.176635 11 N py 159 0.140985 7 N s
264 -0.132299 12 H s 149 0.131477 7 N py
186 -0.128653 9 C py 248 0.115153 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122210D-01
MO Center= -1.6D-01, 3.0D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.187475 7 N px 61 -0.142904 3 O px
125 0.136692 6 N px 64 0.132800 3 O s
156 0.130331 7 N px 36 -0.125161 2 N pz
148 0.121084 7 N px 189 0.107958 9 C px
127 0.106546 6 N pz 65 -0.099111 3 O px
Vector 25 Occ=2.000000D+00 E=-8.854537D-01
MO Center= -5.2D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.268769 1 O px 10 0.265227 1 O s
6 0.194026 1 O s 11 0.192759 1 O px
3 0.186391 1 O px 64 0.181051 3 O s
63 -0.174861 3 O pz 37 -0.151258 2 N s
60 0.147703 3 O s 275 -0.133833 13 H s
Vector 26 Occ=2.000000D+00 E=-8.533743D-01
MO Center= 1.3D+00, 8.3D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432018 10 O s 215 0.294696 10 O s
218 -0.289123 10 O pz 188 -0.223443 9 C s
214 -0.209158 10 O pz 192 -0.184134 9 C s
191 0.166194 9 C pz 216 0.166231 10 O px
222 -0.150248 10 O pz 212 0.119713 10 O px
Vector 27 Occ=2.000000D+00 E=-8.178353D-01
MO Center= 6.1D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.187302 10 O px 189 0.183091 9 C px
125 -0.162236 6 N px 243 0.161233 11 N px
152 -0.151564 7 N px 220 0.142581 10 O px
212 0.126153 10 O px 247 0.125287 11 N px
185 0.123668 9 C px 129 -0.119894 6 N px
Vector 28 Occ=2.000000D+00 E=-8.023686D-01
MO Center= -5.1D-01, -7.7D-01, 9.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.213571 1 O pz 61 -0.202013 3 O px
64 0.201421 3 O s 13 0.181700 1 O pz
10 -0.148430 1 O s 5 0.146513 1 O pz
65 -0.143351 3 O px 57 -0.140231 3 O px
62 0.137781 3 O py 34 0.130411 2 N px
Vector 29 Occ=2.000000D+00 E=-7.920096D-01
MO Center= -2.1D-01, 7.2D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.360626 6 N s 124 0.206534 6 N s
126 0.170595 6 N py 127 0.163813 6 N pz
217 0.157993 10 O py 101 -0.155265 5 C s
125 -0.144566 6 N px 155 -0.134325 7 N s
61 0.130023 3 O px 130 0.120531 6 N py
Vector 30 Occ=2.000000D+00 E=-7.756307D-01
MO Center= 1.3D-02, -7.9D-01, 4.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.261555 1 O pz 13 0.231346 1 O pz
5 0.179174 1 O pz 7 0.152469 1 O px
98 -0.131191 5 C px 243 -0.129660 11 N px
11 0.123417 1 O px 62 -0.119889 3 O py
105 0.107889 5 C s 3 0.104146 1 O px
Vector 31 Occ=2.000000D+00 E=-7.704485D-01
MO Center= -5.6D-01, -2.1D-01, 8.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.321389 3 O py 66 0.277786 3 O py
58 0.221178 3 O py 128 -0.137588 6 N s
243 -0.117727 11 N px 105 -0.115938 5 C s
132 -0.111306 6 N s 7 -0.107608 1 O px
247 -0.105733 11 N px 101 -0.099931 5 C s
Vector 32 Occ=2.000000D+00 E=-7.023660D-01
MO Center= 9.2D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355002 10 O py 221 0.286662 10 O py
213 0.244163 10 O py 128 -0.163470 6 N s
159 -0.160600 7 N s 41 0.147910 2 N s
216 -0.121217 10 O px 127 -0.117168 6 N pz
154 0.112626 7 N pz 220 -0.094334 10 O px
Vector 33 Occ=2.000000D+00 E=-6.787866D-01
MO Center= 7.7D-02, -5.0D-01, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.196244 11 N px 34 0.180498 2 N px
247 -0.172543 11 N px 9 -0.160554 1 O pz
38 0.160948 2 N px 13 -0.157639 1 O pz
216 0.151653 10 O px 239 -0.130044 11 N px
36 0.126811 2 N pz 245 -0.123604 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.647993D-01
MO Center= -1.2D-01, 6.3D-01, -3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.241861 6 N px 125 0.237478 6 N px
156 -0.232856 7 N px 152 -0.223150 7 N px
34 -0.179500 2 N px 38 -0.172325 2 N px
121 0.156462 6 N px 148 -0.145699 7 N px
36 -0.134044 2 N pz 158 -0.132710 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.069950D-01
MO Center= -3.9D-02, 2.4D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.412908 5 C px 98 0.304085 5 C px
129 -0.282301 6 N px 104 0.275053 5 C pz
125 -0.216020 6 N px 94 0.192562 5 C px
100 0.187422 5 C pz 156 0.182863 7 N px
38 -0.180498 2 N px 40 -0.171331 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.668285D-01
MO Center= 7.7D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.505664 9 C px 189 0.331768 9 C px
195 0.263797 9 C pz 247 -0.263533 11 N px
220 -0.251331 10 O px 102 0.222502 5 C px
132 0.220305 6 N s 216 -0.213379 10 O px
185 0.211995 9 C px 191 0.183267 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.489096D-01
MO Center= -6.0D-01, -1.2D+00, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.289282 2 N s 68 -0.635483 3 O s
37 0.598902 2 N s 64 -0.461654 3 O s
14 -0.401683 1 O s 10 -0.396255 1 O s
84 0.366950 4 H s 132 -0.325274 6 N s
33 0.228421 2 N s 60 -0.216496 3 O s
Vector 38 Occ=0.000000D+00 E=-3.407043D-01
MO Center= -4.5D-01, -7.6D-01, 9.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.608014 6 N s 68 0.585454 3 O s
14 -0.507487 1 O s 276 0.456452 13 H s
10 -0.394861 1 O s 246 -0.381718 11 N s
41 -0.375589 2 N s 64 0.344601 3 O s
159 -0.335755 7 N s 84 -0.323999 4 H s
Vector 39 Occ=0.000000D+00 E=-3.223369D-01
MO Center= 3.0D-01, 2.0D-01, -5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.831700 6 N s 196 -0.686017 9 C s
41 0.619722 2 N s 155 0.576409 7 N s
192 -0.492524 9 C s 246 0.483149 11 N s
37 0.471064 2 N s 266 -0.415026 12 H s
162 -0.405247 7 N pz 14 -0.389077 1 O s
Vector 40 Occ=0.000000D+00 E=-3.094553D-01
MO Center= -5.4D-01, -7.1D-01, 1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.312245 2 N s 37 0.950727 2 N s
159 -0.777899 7 N s 105 -0.740202 5 C s
175 0.433240 8 H s 84 -0.394042 4 H s
33 0.368659 2 N s 276 -0.353646 13 H s
44 -0.339920 2 N pz 134 0.328007 6 N py
Vector 41 Occ=0.000000D+00 E=-2.896253D-01
MO Center= -7.5D-02, 8.7D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.722378 5 C s 175 -0.667661 8 H s
41 0.632609 2 N s 159 0.466682 7 N s
132 -0.451085 6 N s 192 -0.396663 9 C s
155 0.388802 7 N s 84 -0.386006 4 H s
44 -0.336671 2 N pz 176 -0.329890 8 H s
Vector 42 Occ=0.000000D+00 E=-2.842197D-01
MO Center= 1.8D-01, -3.0D-01, -8.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 0.612903 9 C s 105 0.609337 5 C s
266 -0.611291 12 H s 276 -0.516821 13 H s
192 -0.446130 9 C s 108 0.420359 5 C pz
223 -0.341531 10 O s 101 -0.330542 5 C s
135 -0.317626 6 N pz 132 0.312851 6 N s
Vector 43 Occ=0.000000D+00 E=-2.576025D-01
MO Center= -3.4D-01, -1.1D+00, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.392596 6 N s 159 -0.880788 7 N s
196 -0.884125 9 C s 84 0.697367 4 H s
276 -0.598873 13 H s 266 0.526559 12 H s
14 0.490084 1 O s 250 -0.472928 11 N s
68 -0.469616 3 O s 162 -0.464794 7 N pz
Vector 44 Occ=0.000000D+00 E=-2.425897D-01
MO Center= 2.0D-01, 1.5D-01, -6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.648115 9 C s 105 -0.872155 5 C s
192 0.796705 9 C s 132 -0.768166 6 N s
108 0.743593 5 C pz 162 0.483845 7 N pz
250 0.468219 11 N s 253 0.469116 11 N pz
199 0.455686 9 C pz 106 0.356050 5 C px
Vector 45 Occ=0.000000D+00 E=-2.381258D-01
MO Center= 2.1D-01, 6.3D-01, 1.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.189223 9 C s 105 -1.024121 5 C s
192 0.854229 9 C s 68 -0.834799 3 O s
84 0.716407 4 H s 14 0.697708 1 O s
107 -0.575320 5 C py 276 -0.574826 13 H s
108 -0.555238 5 C pz 44 0.457380 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.307549D-01
MO Center= 5.4D-01, 2.7D-01, -6.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.476914 5 C pz 41 1.383072 2 N s
106 0.994089 5 C px 159 0.795120 7 N s
107 0.764839 5 C py 196 -0.738846 9 C s
276 0.721003 13 H s 199 -0.641981 9 C pz
14 -0.619588 1 O s 223 -0.516425 10 O s
Vector 47 Occ=0.000000D+00 E=-2.119668D-01
MO Center= 1.0D-02, -5.9D-02, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.109889 6 N s 41 1.993286 2 N s
107 1.829537 5 C py 159 1.359201 7 N s
14 -1.152674 1 O s 101 0.978078 5 C s
196 -0.845191 9 C s 108 -0.628504 5 C pz
42 0.480909 2 N px 162 0.420635 7 N pz
Vector 48 Occ=0.000000D+00 E=-1.915705D-01
MO Center= 1.1D-01, 5.6D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.214836 6 N s 159 -5.966248 7 N s
162 -1.877599 7 N pz 135 -1.822089 6 N pz
107 -1.288552 5 C py 105 1.266364 5 C s
161 1.146332 7 N py 41 0.950551 2 N s
252 0.883537 11 N py 133 0.737683 6 N px
Vector 49 Occ=0.000000D+00 E=-1.890056D-01
MO Center= -4.3D-01, 1.1D-01, -5.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.125543 7 N s 132 3.954361 6 N s
135 -1.172816 6 N pz 162 -1.147553 7 N pz
160 1.079352 7 N px 107 -0.959415 5 C py
253 -0.940195 11 N pz 134 0.899952 6 N py
133 0.880612 6 N px 105 0.814684 5 C s
Vector 50 Occ=0.000000D+00 E=-1.800083D-01
MO Center= -1.2D-01, -5.6D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.653612 6 N s 159 -2.454148 7 N s
196 -1.606299 9 C s 105 1.360608 5 C s
41 1.226513 2 N s 162 -1.226891 7 N pz
42 -0.995969 2 N px 276 0.927710 13 H s
251 0.852791 11 N px 14 -0.828226 1 O s
Vector 51 Occ=0.000000D+00 E=-1.732387D-01
MO Center= 2.0D-01, 6.6D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.923115 5 C pz 159 -2.031292 7 N s
250 1.917425 11 N s 68 1.642973 3 O s
84 -1.373361 4 H s 41 -1.348341 2 N s
134 1.210052 6 N py 132 1.103606 6 N s
162 -0.926444 7 N pz 106 -0.875002 5 C px
Vector 52 Occ=0.000000D+00 E=-1.597988D-01
MO Center= 8.3D-02, -9.2D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.770571 9 C s 276 1.360017 13 H s
101 -1.254511 5 C s 198 -1.233285 9 C py
14 -1.220870 1 O s 108 1.042901 5 C pz
42 -0.892755 2 N px 199 0.877885 9 C pz
277 -0.863929 13 H s 159 -0.829526 7 N s
Vector 53 Occ=0.000000D+00 E=-1.561137D-01
MO Center= 9.8D-01, -4.2D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.097979 2 N s 196 -2.001766 9 C s
252 -1.926147 11 N py 108 -1.497350 5 C pz
198 1.339638 9 C py 107 1.092197 5 C py
106 1.060077 5 C px 14 -0.975866 1 O s
159 0.935475 7 N s 68 -0.927997 3 O s
Vector 54 Occ=0.000000D+00 E=-1.523656D-01
MO Center= -2.2D-01, 3.7D-01, -8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.870388 5 C pz 196 3.567606 9 C s
41 -3.245924 2 N s 159 -2.992631 7 N s
106 -2.924043 5 C px 135 -1.596194 6 N pz
132 1.369586 6 N s 198 1.234230 9 C py
267 1.112585 12 H s 161 -0.944227 7 N py
Vector 55 Occ=0.000000D+00 E=-1.488626D-01
MO Center= -6.0D-01, -8.0D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.259122 7 N s 41 4.143711 2 N s
132 -3.667432 6 N s 68 -2.516230 3 O s
44 2.111807 2 N pz 162 1.708733 7 N pz
14 -1.338014 1 O s 85 -1.331322 4 H s
135 1.284071 6 N pz 43 -1.229569 2 N py
Vector 56 Occ=0.000000D+00 E=-1.279101D-01
MO Center= -6.6D-01, -8.2D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.085798 6 N s 105 1.990052 5 C s
107 1.732655 5 C py 44 1.351683 2 N pz
134 -1.295825 6 N py 161 1.251953 7 N py
159 -1.060449 7 N s 252 -1.058516 11 N py
199 -0.956823 9 C pz 84 -0.915335 4 H s
Vector 57 Occ=0.000000D+00 E=-1.249585D-01
MO Center= -4.6D-02, -8.7D-02, 3.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.254677 7 N s 132 -3.232308 6 N s
105 2.959980 5 C s 107 -1.766700 5 C py
161 -1.775237 7 N py 41 -1.734539 2 N s
176 1.658520 8 H s 250 -1.600206 11 N s
43 -1.580533 2 N py 267 -1.428020 12 H s
Vector 58 Occ=0.000000D+00 E=-1.158131D-01
MO Center= 7.4D-01, -6.9D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.469618 9 C s 267 -2.828308 12 H s
68 1.818742 3 O s 132 1.692524 6 N s
42 1.603291 2 N px 41 -1.545402 2 N s
159 -1.479204 7 N s 199 1.443010 9 C pz
107 -1.421019 5 C py 252 -1.364191 11 N py
Vector 59 Occ=0.000000D+00 E=-1.135552D-01
MO Center= -8.5D-01, 8.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.206132 11 N s 43 -2.217920 2 N py
132 2.132284 6 N s 159 -1.895167 7 N s
176 -1.785975 8 H s 14 -1.716870 1 O s
107 1.693953 5 C py 42 1.594806 2 N px
160 1.430428 7 N px 161 1.272493 7 N py
Vector 60 Occ=0.000000D+00 E=-1.080129D-01
MO Center= 3.5D-01, 5.1D-01, -9.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.652207 9 C s 105 -7.331408 5 C s
108 6.888117 5 C pz 199 4.737129 9 C pz
132 4.298855 6 N s 41 -4.154357 2 N s
159 -3.918203 7 N s 106 -3.253292 5 C px
107 -2.388259 5 C py 198 -2.203172 9 C py
Vector 61 Occ=0.000000D+00 E=-1.022198D-01
MO Center= 2.0D-01, 1.1D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.713807 5 C s 132 -5.956926 6 N s
159 5.421009 7 N s 196 -3.154119 9 C s
108 -2.920184 5 C pz 199 -2.784287 9 C pz
106 2.008096 5 C px 176 -1.822119 8 H s
68 -1.668966 3 O s 162 1.520126 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.000666D-01
MO Center= 4.8D-02, -3.4D-01, -2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.102767 9 C s 43 4.473748 2 N py
107 -4.088624 5 C py 105 -3.222534 5 C s
159 -3.088579 7 N s 14 3.052812 1 O s
41 -2.682342 2 N s 108 2.633479 5 C pz
267 -2.391246 12 H s 134 2.068721 6 N py
Vector 63 Occ=0.000000D+00 E=-9.286846D-02
MO Center= -2.9D-01, 1.3D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.296370 5 C s 196 -6.587235 9 C s
159 -5.618982 7 N s 132 4.593917 6 N s
135 -3.635790 6 N pz 250 -2.742248 11 N s
107 2.490001 5 C py 162 -2.355585 7 N pz
160 2.204297 7 N px 176 2.181421 8 H s
Vector 64 Occ=0.000000D+00 E=-8.388914D-02
MO Center= -1.8D-01, -8.8D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.944029 9 C s 108 6.624303 5 C pz
41 -5.517452 2 N s 107 -5.321165 5 C py
105 -5.092707 5 C s 44 -3.072305 2 N pz
106 -2.992186 5 C px 250 -2.988178 11 N s
199 2.916816 9 C pz 159 -2.872043 7 N s
Vector 65 Occ=0.000000D+00 E=-7.040647D-02
MO Center= 2.4D-01, -4.2D-03, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.608212 5 C px 14 2.572323 1 O s
68 -2.490058 3 O s 42 -2.356090 2 N px
108 2.201018 5 C pz 251 -2.023707 11 N px
133 -1.868361 6 N px 43 1.849422 2 N py
196 1.734542 9 C s 253 -1.222129 11 N pz
Vector 66 Occ=0.000000D+00 E=-6.377211D-02
MO Center= -1.1D-01, -9.3D-01, -6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.057532 7 N s 105 -5.494245 5 C s
41 5.235165 2 N s 43 -3.481923 2 N py
276 -2.093904 13 H s 44 -1.927854 2 N pz
14 -1.877767 1 O s 16 -1.863283 1 O py
250 1.738792 11 N s 198 -1.720031 9 C py
Vector 67 Occ=0.000000D+00 E=-5.536475D-02
MO Center= 1.4D-01, 1.9D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.936310 7 N s 132 -8.193765 6 N s
105 -6.903743 5 C s 41 3.989752 2 N s
107 -3.589341 5 C py 43 3.182849 2 N py
162 3.083810 7 N pz 135 2.566775 6 N pz
250 2.037518 11 N s 71 2.021758 3 O pz
Vector 68 Occ=0.000000D+00 E=-5.282559D-02
MO Center= 2.1D-01, -5.2D-01, 4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.429172 9 C s 41 -6.190547 2 N s
250 -5.864404 11 N s 105 3.851189 5 C s
101 2.582690 5 C s 267 -2.039738 12 H s
108 1.986026 5 C pz 252 -1.985383 11 N py
132 -1.847630 6 N s 199 1.769147 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.908741D-02
MO Center= -1.0D-01, -6.4D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.097915 9 C s 159 2.972844 7 N s
132 -2.882258 6 N s 250 -2.893044 11 N s
42 2.467233 2 N px 107 2.387937 5 C py
253 2.384016 11 N pz 43 -2.204166 2 N py
134 -2.086374 6 N py 15 -1.853401 1 O px
Vector 70 Occ=0.000000D+00 E=-3.946193D-02
MO Center= -9.7D-02, -5.6D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 -2.998271 5 C s 42 2.921158 2 N px
41 2.800299 2 N s 276 -2.787185 13 H s
267 2.477345 12 H s 15 -2.414978 1 O px
161 -2.389895 7 N py 198 2.117066 9 C py
106 -1.890326 5 C px 175 1.778752 8 H s
Vector 71 Occ=0.000000D+00 E=-3.670467D-02
MO Center= 3.3D-01, -1.5D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.856311 5 C s 196 -14.023962 9 C s
159 8.354605 7 N s 41 -7.598551 2 N s
253 -5.495877 11 N pz 108 -5.111361 5 C pz
199 -3.318277 9 C pz 251 3.286149 11 N px
68 3.261725 3 O s 134 -3.185455 6 N py
Vector 72 Occ=0.000000D+00 E=-2.937497D-02
MO Center= -3.1D-01, -9.6D-01, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.438937 7 N s 132 -9.274126 6 N s
250 -5.913195 11 N s 41 5.215430 2 N s
44 -5.128036 2 N pz 135 3.571799 6 N pz
14 -3.227951 1 O s 43 -2.505992 2 N py
105 -2.373487 5 C s 162 2.139850 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.059866D-02
MO Center= 9.5D-02, 1.7D-01, -1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.560624 2 N s 108 -5.698709 5 C pz
107 5.419522 5 C py 132 -4.850289 6 N s
105 -4.692210 5 C s 252 -4.244921 11 N py
198 3.817589 9 C py 44 -3.458426 2 N pz
159 -3.430579 7 N s 43 2.861286 2 N py
Vector 74 Occ=0.000000D+00 E=-1.423828D-02
MO Center= -8.1D-01, -1.8D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -10.556193 11 N s 41 10.041749 2 N s
108 -9.622622 5 C pz 196 -8.535592 9 C s
159 7.235925 7 N s 132 -7.125263 6 N s
105 6.819227 5 C s 106 5.437213 5 C px
135 5.227379 6 N pz 14 -3.760510 1 O s
Vector 75 Occ=0.000000D+00 E=-4.953856D-03
MO Center= 3.4D-01, 4.7D-01, -5.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -12.343805 11 N s 132 11.266758 6 N s
162 -5.801858 7 N pz 108 -5.007266 5 C pz
159 -5.026024 7 N s 105 4.954072 5 C s
198 -4.678754 9 C py 161 3.742258 7 N py
266 3.383036 12 H s 252 3.363313 11 N py
Vector 76 Occ=0.000000D+00 E= 1.126703D-02
MO Center= 6.9D-03, 4.7D-01, 4.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.356897 2 N py 159 8.081766 7 N s
14 7.460078 1 O s 68 -6.852959 3 O s
250 -6.672096 11 N s 107 -6.585212 5 C py
42 -6.545397 2 N px 108 -5.218780 5 C pz
106 4.961814 5 C px 44 4.754851 2 N pz
Vector 77 Occ=0.000000D+00 E= 1.602353D-02
MO Center= -1.9D-01, 3.2D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.832621 2 N s 132 -10.452497 6 N s
107 6.700668 5 C py 196 -6.508781 9 C s
105 5.597269 5 C s 159 4.501717 7 N s
84 -3.737934 4 H s 71 3.473918 3 O pz
133 -2.266127 6 N px 16 -2.020036 1 O py
Vector 78 Occ=0.000000D+00 E= 3.000019D-02
MO Center= 1.1D-02, 5.2D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.412251 6 N s 196 22.474649 9 C s
41 -16.705436 2 N s 105 -16.428366 5 C s
159 -16.283107 7 N s 108 16.180464 5 C pz
107 -7.941925 5 C py 135 -5.855706 6 N pz
106 -5.388562 5 C px 250 4.469720 11 N s
Vector 79 Occ=0.000000D+00 E= 3.845234D-02
MO Center= 6.9D-01, 6.5D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.319589 6 N s 159 -11.659555 7 N s
41 -4.374821 2 N s 106 -4.258338 5 C px
196 3.543385 9 C s 135 -2.863751 6 N pz
162 -2.676196 7 N pz 108 2.415193 5 C pz
68 2.278604 3 O s 197 2.248439 9 C px
Vector 80 Occ=0.000000D+00 E= 4.334636D-02
MO Center= 6.2D-02, 4.0D-01, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.446091 2 N py 134 5.125912 6 N py
266 4.497628 12 H s 252 4.127521 11 N py
107 -3.807657 5 C py 14 3.489453 1 O s
250 -3.283660 11 N s 161 -2.739436 7 N py
192 -2.474882 9 C s 105 2.178993 5 C s
Vector 81 Occ=0.000000D+00 E= 5.613430D-02
MO Center= -1.4D-02, -1.7D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -33.237894 7 N s 132 32.033972 6 N s
41 22.942144 2 N s 135 -9.803541 6 N pz
196 -9.813343 9 C s 108 -9.526648 5 C pz
162 -9.129721 7 N pz 14 -8.071519 1 O s
68 -6.214759 3 O s 44 5.925429 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.567733D-02
MO Center= 6.0D-01, 1.0D+00, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.318954 2 N s 223 -7.570991 10 O s
134 5.207951 6 N py 162 -5.019924 7 N pz
196 -4.689751 9 C s 43 4.645554 2 N py
105 4.493591 5 C s 68 -4.191517 3 O s
160 3.451638 7 N px 108 -3.340854 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.295826D-02
MO Center= 2.6D-01, 9.4D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.975252 7 N s 132 -19.003122 6 N s
161 -13.567281 7 N py 250 -9.648186 11 N s
252 -8.351856 11 N py 43 5.711296 2 N py
162 5.552183 7 N pz 44 -5.160413 2 N pz
107 -5.045702 5 C py 175 4.637020 8 H s
Vector 84 Occ=0.000000D+00 E= 8.727169D-02
MO Center= 6.7D-01, 3.8D-01, -7.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 44.601789 7 N s 132 -37.686914 6 N s
135 14.911625 6 N pz 162 13.026248 7 N pz
134 -11.916811 6 N py 14 -10.481931 1 O s
43 -9.920606 2 N py 42 8.050958 2 N px
160 -7.685973 7 N px 196 6.851617 9 C s
Vector 85 Occ=0.000000D+00 E= 8.882828D-02
MO Center= 1.2D+00, 7.5D-01, -2.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 32.806253 5 C s 196 -31.373922 9 C s
132 -24.772131 6 N s 159 22.341954 7 N s
108 -14.010210 5 C pz 199 -13.111475 9 C pz
106 7.010855 5 C px 14 6.387859 1 O s
197 6.390909 9 C px 107 5.586460 5 C py
Vector 86 Occ=0.000000D+00 E= 9.489070D-02
MO Center= 5.8D-01, 8.1D-02, -9.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.004864 11 N py 266 5.297681 12 H s
159 -4.995448 7 N s 198 4.675126 9 C py
250 3.291533 11 N s 267 3.163382 12 H s
14 -2.856398 1 O s 107 -2.445427 5 C py
41 2.397532 2 N s 105 -2.372521 5 C s
Vector 87 Occ=0.000000D+00 E= 1.152196D-01
MO Center= 8.3D-02, 1.0D-01, -2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.524279 7 N s 132 13.912397 6 N s
68 10.326244 3 O s 196 9.086044 9 C s
41 -8.628433 2 N s 105 -6.645963 5 C s
44 -6.066535 2 N pz 108 5.902692 5 C pz
135 -4.958892 6 N pz 162 -4.007248 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.176363D-01
MO Center= -2.0D-01, -8.4D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.257873 2 N s 159 16.842362 7 N s
132 -16.375332 6 N s 14 -13.513949 1 O s
68 -12.437466 3 O s 196 -12.322906 9 C s
108 -9.058796 5 C pz 105 6.815645 5 C s
44 6.084634 2 N pz 107 5.947044 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538512D-01
MO Center= 7.6D-02, 3.7D-02, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.827107 7 N s 14 10.024094 1 O s
196 9.140473 9 C s 68 -8.247310 3 O s
132 8.148766 6 N s 105 -6.701025 5 C s
43 6.313072 2 N py 223 -6.293444 10 O s
42 -4.562789 2 N px 108 4.519514 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.718984D-01
MO Center= -3.8D-01, -1.7D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.511366 7 N s 132 -38.012196 6 N s
68 -15.615239 3 O s 135 12.832859 6 N pz
14 10.941079 1 O s 196 -10.880185 9 C s
162 8.989890 7 N pz 43 8.409183 2 N py
105 8.024781 5 C s 133 -5.806562 6 N px
Vector 91 Occ=0.000000D+00 E= 2.042009D-01
MO Center= -5.2D-01, -1.2D+00, 1.7D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.717113 6 N s 159 -11.705104 7 N s
14 -7.627357 1 O s 43 -7.363920 2 N py
68 6.323558 3 O s 42 4.706526 2 N px
276 -4.078103 13 H s 135 -3.779894 6 N pz
16 -3.245821 1 O py 162 -2.990750 7 N pz
Vector 92 Occ=0.000000D+00 E= 2.167293D-01
MO Center= -6.5D-01, -1.1D+00, 1.6D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.128487 7 N s 132 -13.229475 6 N s
41 12.651013 2 N s 196 -9.370161 9 C s
108 -7.495619 5 C pz 105 6.322663 5 C s
135 6.233179 6 N pz 44 6.198089 2 N pz
43 -5.316463 2 N py 134 -5.302921 6 N py
Vector 93 Occ=0.000000D+00 E= 2.400389D-01
MO Center= -2.8D-02, -1.6D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.983768 6 N s 159 -12.169575 7 N s
68 10.843075 3 O s 14 -9.651742 1 O s
43 -7.217055 2 N py 42 6.916753 2 N px
41 -5.185828 2 N s 106 -4.453618 5 C px
108 4.176292 5 C pz 196 4.016471 9 C s
Vector 94 Occ=0.000000D+00 E= 2.517418D-01
MO Center= 1.2D-01, -6.3D-01, -6.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.025542 11 N s 105 -8.010466 5 C s
196 6.322322 9 C s 159 -5.900055 7 N s
252 -5.653830 11 N py 266 -5.637926 12 H s
14 5.375840 1 O s 253 4.977708 11 N pz
103 4.684637 5 C py 108 4.337027 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.717441D-01
MO Center= 6.6D-02, 5.6D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.323781 6 N s 159 -11.799520 7 N s
250 7.767742 11 N s 135 -6.380381 6 N pz
14 5.993445 1 O s 41 -5.785464 2 N s
42 -4.773612 2 N px 175 -4.451749 8 H s
162 -4.154180 7 N pz 44 3.748762 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.740684D-01
MO Center= 5.0D-01, 1.9D-01, -8.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.164627 7 N s 101 2.671919 5 C s
196 2.484956 9 C s 276 -2.494782 13 H s
84 -2.093180 4 H s 175 -2.017004 8 H s
253 1.822867 11 N pz 161 1.780710 7 N py
266 1.771852 12 H s 43 -1.707394 2 N py
Vector 97 Occ=0.000000D+00 E= 2.778862D-01
MO Center= -1.6D-01, 4.9D-02, -7.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.989887 3 O s 14 -4.316974 1 O s
250 -4.228755 11 N s 43 -3.645546 2 N py
42 3.444495 2 N px 101 2.762226 5 C s
266 2.060825 12 H s 196 1.970910 9 C s
16 -1.533691 1 O py 132 -1.462897 6 N s
Vector 98 Occ=0.000000D+00 E= 2.866758D-01
MO Center= 4.0D-01, 5.3D-01, -7.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.962334 11 N s 161 -7.695425 7 N py
175 7.540001 8 H s 266 -6.463757 12 H s
105 -5.586260 5 C s 159 -4.067173 7 N s
252 -3.512141 11 N py 104 3.402436 5 C pz
246 3.408490 11 N s 14 -3.264685 1 O s
Vector 99 Occ=0.000000D+00 E= 3.008969D-01
MO Center= 4.0D-01, -1.6D-01, -4.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.688804 1 O s 43 4.986402 2 N py
68 -4.675505 3 O s 42 -4.587148 2 N px
105 4.140120 5 C s 196 -3.078739 9 C s
175 -2.582865 8 H s 44 2.319436 2 N pz
161 2.070459 7 N py 106 1.939443 5 C px
Vector 100 Occ=0.000000D+00 E= 3.171181D-01
MO Center= 9.7D-02, 7.3D-02, -6.4D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.899272 2 N s 101 -6.502051 5 C s
104 -5.866641 5 C pz 266 -4.407476 12 H s
108 -4.371630 5 C pz 37 4.064059 2 N s
252 -4.014301 11 N py 250 -3.679547 11 N s
192 3.601023 9 C s 134 -3.575745 6 N py
Vector 101 Occ=0.000000D+00 E= 3.296395D-01
MO Center= 1.9D-01, 2.9D-01, -2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.737528 7 N s 105 -8.476163 5 C s
196 5.681125 9 C s 132 -5.518276 6 N s
135 4.714822 6 N pz 250 -3.740028 11 N s
107 -3.405295 5 C py 134 -3.414557 6 N py
198 -2.713918 9 C py 128 2.253123 6 N s
Vector 102 Occ=0.000000D+00 E= 3.412195D-01
MO Center= 2.5D-01, 1.3D+00, -9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.294314 7 N s 162 1.743028 7 N pz
132 -1.483662 6 N s 134 -1.478397 6 N py
41 1.360543 2 N s 135 1.056537 6 N pz
105 -0.979325 5 C s 250 -0.956703 11 N s
128 0.890517 6 N s 104 -0.848708 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.532904D-01
MO Center= 2.4D-02, -3.3D-02, -9.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.501979 5 C s 159 -7.562976 7 N s
250 6.832174 11 N s 194 5.256390 9 C py
132 4.397906 6 N s 68 -4.324857 3 O s
103 -3.405301 5 C py 253 -3.110136 11 N pz
37 -3.083584 2 N s 40 2.947509 2 N pz
Vector 104 Occ=0.000000D+00 E= 3.664877D-01
MO Center= -1.1D-01, -2.7D-01, 4.9D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.421201 1 O s 43 5.971790 2 N py
41 -5.622335 2 N s 250 5.453485 11 N s
132 -4.292839 6 N s 195 -3.891931 9 C pz
105 -3.488948 5 C s 159 3.384363 7 N s
101 -3.155791 5 C s 252 3.085077 11 N py
Vector 105 Occ=0.000000D+00 E= 3.745977D-01
MO Center= 9.1D-02, -1.3D-03, -2.3D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.021580 2 N s 196 -7.602383 9 C s
14 -6.542202 1 O s 68 -6.539140 3 O s
104 4.907952 5 C pz 192 4.764013 9 C s
108 -4.548940 5 C pz 105 4.420649 5 C s
102 -3.316294 5 C px 44 3.098096 2 N pz
Vector 106 Occ=0.000000D+00 E= 3.820952D-01
MO Center= -1.6D-01, 7.0D-01, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.190653 5 C s 105 3.926082 5 C s
107 -3.636888 5 C py 250 -3.518224 11 N s
103 -3.430691 5 C py 68 -3.406690 3 O s
162 3.321087 7 N pz 44 2.892184 2 N pz
128 2.852689 6 N s 253 -2.301172 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.158845D-01
MO Center= 1.2D-02, -7.9D-03, -2.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.977407 5 C s 196 -11.618809 9 C s
101 10.160366 5 C s 108 -8.899188 5 C pz
250 -7.729059 11 N s 132 -7.267720 6 N s
223 5.758199 10 O s 44 4.839298 2 N pz
246 -4.667763 11 N s 195 4.414182 9 C pz
Vector 108 Occ=0.000000D+00 E= 4.235685D-01
MO Center= 1.4D-01, 2.0D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.897602 5 C s 196 -6.906337 9 C s
41 -5.434791 2 N s 159 4.712361 7 N s
101 4.627357 5 C s 108 -4.037175 5 C pz
44 3.700314 2 N pz 132 -3.002152 6 N s
175 -2.790105 8 H s 14 2.763200 1 O s
Vector 109 Occ=0.000000D+00 E= 4.338226D-01
MO Center= -5.2D-02, 2.0D-01, 3.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 21.191793 2 N s 252 -7.324669 11 N py
161 -6.500148 7 N py 159 -5.984127 7 N s
101 5.925633 5 C s 134 5.822199 6 N py
250 -5.817693 11 N s 68 -5.455484 3 O s
107 4.972088 5 C py 175 4.976141 8 H s
Vector 110 Occ=0.000000D+00 E= 4.502604D-01
MO Center= -1.5D-01, 5.9D-01, 9.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.026892 7 N s 41 4.946069 2 N s
43 4.934575 2 N py 132 3.772832 6 N s
135 -3.788886 6 N pz 192 -3.555519 9 C s
42 -3.483367 2 N px 68 -3.486051 3 O s
101 -3.474252 5 C s 223 3.321971 10 O s
Vector 111 Occ=0.000000D+00 E= 4.597987D-01
MO Center= -1.8D-01, 7.1D-02, 7.4D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.966187 9 C s 223 -5.992637 10 O s
105 -5.370804 5 C s 192 5.229887 9 C s
108 4.314141 5 C pz 68 3.901983 3 O s
43 -3.790606 2 N py 195 -3.705679 9 C pz
101 3.471193 5 C s 132 -2.888394 6 N s
Vector 112 Occ=0.000000D+00 E= 4.806134D-01
MO Center= 3.8D-01, -5.2D-01, -4.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.717331 9 C s 101 6.931960 5 C s
250 -6.552633 11 N s 223 -6.151793 10 O s
196 5.678322 9 C s 252 -4.384006 11 N py
219 -3.508807 10 O s 103 3.466691 5 C py
195 -3.052439 9 C pz 248 -3.031827 11 N py
Vector 113 Occ=0.000000D+00 E= 4.855089D-01
MO Center= 2.9D-02, 1.7D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.684304 6 N s 41 4.502269 2 N s
159 3.766392 7 N s 196 -2.999442 9 C s
253 -2.261353 11 N pz 108 -1.983670 5 C pz
133 -1.775325 6 N px 38 -1.611656 2 N px
103 1.614447 5 C py 135 1.574354 6 N pz
Vector 114 Occ=0.000000D+00 E= 4.947687D-01
MO Center= 4.8D-02, -1.7D-01, -2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.645920 6 N s 159 -16.879396 7 N s
41 -11.365356 2 N s 135 -7.277563 6 N pz
196 6.056684 9 C s 103 -5.697195 5 C py
108 4.772335 5 C pz 162 -4.643946 7 N pz
133 3.312515 6 N px 134 3.261002 6 N py
Vector 115 Occ=0.000000D+00 E= 5.123203D-01
MO Center= -8.0D-01, -1.8D-01, 1.5D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.148795 7 N s 132 -18.057259 6 N s
105 8.154387 5 C s 196 -6.405685 9 C s
135 5.365572 6 N pz 41 -4.824432 2 N s
101 4.602225 5 C s 161 -3.682108 7 N py
128 -3.409940 6 N s 192 -3.283698 9 C s
Vector 116 Occ=0.000000D+00 E= 5.193535D-01
MO Center= -1.1D-01, 9.0D-01, -4.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.016945 6 N s 159 -14.107733 7 N s
223 -7.444943 10 O s 162 -5.410385 7 N pz
195 -4.983794 9 C pz 250 4.835109 11 N s
135 -4.380780 6 N pz 134 3.937085 6 N py
105 -3.737924 5 C s 41 3.635262 2 N s
Vector 117 Occ=0.000000D+00 E= 5.355800D-01
MO Center= 2.7D-01, 2.1D-03, -4.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.581991 7 N s 132 -10.582499 6 N s
192 -8.746009 9 C s 196 -7.445387 9 C s
250 7.141753 11 N s 41 -6.998132 2 N s
105 3.855270 5 C s 161 -3.765599 7 N py
157 -3.561442 7 N py 248 3.233301 11 N py
Vector 118 Occ=0.000000D+00 E= 5.494580D-01
MO Center= 2.6D-01, 1.7D-01, -3.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.945570 7 N s 132 5.661926 6 N s
135 -2.155708 6 N pz 162 -2.070525 7 N pz
223 -1.999850 10 O s 134 1.914390 6 N py
68 1.635603 3 O s 67 -1.337634 3 O pz
160 1.320889 7 N px 196 1.261626 9 C s
Vector 119 Occ=0.000000D+00 E= 5.634428D-01
MO Center= 7.3D-03, -7.9D-02, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.395141 7 N s 132 -5.582650 6 N s
196 -2.975773 9 C s 194 -2.209437 9 C py
135 2.060546 6 N pz 108 -1.661154 5 C pz
249 1.449792 11 N pz 248 1.390239 11 N py
67 1.335603 3 O pz 156 1.336252 7 N px
Vector 120 Occ=0.000000D+00 E= 5.909315D-01
MO Center= 3.2D-02, -3.9D-03, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.301630 7 N s 132 -11.664421 6 N s
41 -8.906594 2 N s 155 -5.504427 7 N s
250 5.346510 11 N s 162 3.854937 7 N pz
68 3.492061 3 O s 246 -3.441448 11 N s
130 3.228659 6 N py 108 3.027972 5 C pz
Vector 121 Occ=0.000000D+00 E= 5.989529D-01
MO Center= -5.8D-01, -6.8D-01, 9.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.203178 7 N s 37 -2.468348 2 N s
132 -2.295012 6 N s 68 -2.068275 3 O s
101 1.862471 5 C s 161 -1.818467 7 N py
196 -1.682537 9 C s 252 -1.650259 11 N py
43 1.570708 2 N py 42 -1.529656 2 N px
Vector 122 Occ=0.000000D+00 E= 6.284150D-01
MO Center= 9.6D-02, -5.6D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.539043 6 N s 159 -6.067254 7 N s
43 5.699052 2 N py 104 -5.523513 5 C pz
105 -4.931711 5 C s 196 4.869650 9 C s
250 -4.888859 11 N s 14 4.774431 1 O s
101 -4.099346 5 C s 41 4.009868 2 N s
Vector 123 Occ=0.000000D+00 E= 6.431280D-01
MO Center= 9.6D-02, 1.3D-01, 4.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.814329 6 N s 250 -4.843209 11 N s
161 -4.384405 7 N py 155 -4.078692 7 N s
252 -3.821316 11 N py 175 3.462999 8 H s
64 -2.788374 3 O s 266 -2.761900 12 H s
68 -2.541245 3 O s 103 -2.538131 5 C py
Vector 124 Occ=0.000000D+00 E= 6.504664D-01
MO Center= -1.1D-01, 2.2D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.736746 6 N s 159 -18.664066 7 N s
196 9.637851 9 C s 105 -8.416510 5 C s
192 5.916563 9 C s 246 -4.941758 11 N s
103 -4.528258 5 C py 108 4.222841 5 C pz
162 -4.150321 7 N pz 37 -3.997077 2 N s
Vector 125 Occ=0.000000D+00 E= 6.787262D-01
MO Center= -4.1D-01, -6.5D-01, 7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.093897 6 N s 68 -4.572396 3 O s
41 -4.092278 2 N s 107 -3.504313 5 C py
196 3.318457 9 C s 103 -3.176438 5 C py
250 -3.162209 11 N s 155 -2.971901 7 N s
192 2.905575 9 C s 38 -2.882401 2 N px
Vector 126 Occ=0.000000D+00 E= 6.891793D-01
MO Center= 4.6D-01, 1.6D-01, -6.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.900762 1 O s 250 3.675281 11 N s
195 -3.637095 9 C pz 155 3.251866 7 N s
252 2.626563 11 N py 196 -2.368714 9 C s
223 -2.216412 10 O s 68 -2.149789 3 O s
248 2.127260 11 N py 43 2.099511 2 N py
Vector 127 Occ=0.000000D+00 E= 6.973480D-01
MO Center= -3.4D-01, -1.2D+00, 8.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.051670 2 N s 14 -5.104360 1 O s
107 3.479831 5 C py 159 -3.483507 7 N s
196 -3.378869 9 C s 43 -3.317389 2 N py
64 3.159365 3 O s 103 3.081516 5 C py
108 -2.955347 5 C pz 40 -2.811519 2 N pz
Vector 128 Occ=0.000000D+00 E= 7.021916D-01
MO Center= 2.3D-01, 4.3D-01, -5.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.663248 5 C s 132 -7.468108 6 N s
159 6.527171 7 N s 246 -6.175258 11 N s
195 3.827419 9 C pz 223 3.702973 10 O s
14 -3.609188 1 O s 175 -3.015142 8 H s
161 2.823787 7 N py 196 2.775511 9 C s
Vector 129 Occ=0.000000D+00 E= 7.167993D-01
MO Center= 1.7D-01, 4.3D-01, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.930044 7 N s 132 12.039243 6 N s
196 9.478121 9 C s 161 6.799652 7 N py
105 -6.729418 5 C s 101 -4.920785 5 C s
108 4.692661 5 C pz 41 -4.654241 2 N s
250 4.161506 11 N s 37 4.089378 2 N s
Vector 130 Occ=0.000000D+00 E= 7.225379D-01
MO Center= -9.4D-01, -2.1D-01, 1.3D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.680306 2 N s 196 -5.570267 9 C s
108 -5.321432 5 C pz 132 4.285763 6 N s
192 -4.080834 9 C s 37 -3.693129 2 N s
159 -3.419855 7 N s 105 3.262466 5 C s
106 3.249136 5 C px 250 -3.207164 11 N s
Vector 131 Occ=0.000000D+00 E= 7.427740D-01
MO Center= -1.1D-01, -6.7D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.441484 1 O s 196 -4.703544 9 C s
68 -4.557188 3 O s 39 3.839410 2 N py
192 -3.719615 9 C s 43 3.641792 2 N py
250 3.569025 11 N s 105 3.201419 5 C s
101 -3.093286 5 C s 155 3.097037 7 N s
Vector 132 Occ=0.000000D+00 E= 7.699294D-01
MO Center= -2.2D-01, -3.5D-01, 6.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.047603 7 N s 132 -8.644277 6 N s
101 6.848329 5 C s 135 4.897161 6 N pz
134 -4.112970 6 N py 246 -3.670908 11 N s
68 -3.341731 3 O s 162 3.112617 7 N pz
38 -3.072494 2 N px 196 2.497272 9 C s
Vector 133 Occ=0.000000D+00 E= 7.863082D-01
MO Center= 7.1D-02, -2.0D-02, -1.7D-03, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.830449 6 N s 159 -15.485537 7 N s
192 5.562481 9 C s 135 -4.647905 6 N pz
14 -4.408721 1 O s 68 4.114556 3 O s
101 -4.054425 5 C s 162 -3.538208 7 N pz
43 -3.429960 2 N py 161 2.534508 7 N py
Vector 134 Occ=0.000000D+00 E= 7.940648D-01
MO Center= -4.9D-01, -2.7D-01, 7.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.580111 6 N s 159 -8.150120 7 N s
101 6.691247 5 C s 68 -5.173430 3 O s
44 4.665687 2 N pz 246 -4.339331 11 N s
161 3.886314 7 N py 42 -3.111982 2 N px
155 2.980323 7 N s 40 2.641315 2 N pz
Vector 135 Occ=0.000000D+00 E= 8.129218D-01
MO Center= 1.3D-01, -5.2D-02, -3.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.687096 6 N s 159 -6.046832 7 N s
41 -4.899357 2 N s 68 4.740095 3 O s
37 -4.470162 2 N s 14 3.054129 1 O s
196 2.268181 9 C s 250 -2.273250 11 N s
135 -2.094030 6 N pz 10 1.762237 1 O s
Vector 136 Occ=0.000000D+00 E= 8.152847D-01
MO Center= 9.9D-01, 5.3D-01, -1.7D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.825884 1 O s 192 -4.408268 9 C s
37 -3.768384 2 N s 159 -3.132468 7 N s
132 3.027806 6 N s 101 2.795940 5 C s
42 -2.234807 2 N px 68 -2.227558 3 O s
43 2.184309 2 N py 41 -2.078935 2 N s
Vector 137 Occ=0.000000D+00 E= 8.253114D-01
MO Center= 1.2D+00, 5.5D-01, -2.4D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.736091 9 C s 105 8.087020 5 C s
196 -6.637689 9 C s 223 -5.894819 10 O s
159 5.217141 7 N s 219 -4.942821 10 O s
132 -4.743287 6 N s 199 -4.417794 9 C pz
104 -4.269603 5 C pz 108 -4.220610 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.459220D-01
MO Center= 8.2D-01, 4.8D-01, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.542450 5 C s 196 -3.563604 9 C s
246 -3.504210 11 N s 198 2.889813 9 C py
101 2.778422 5 C s 192 2.408778 9 C s
103 -2.371654 5 C py 108 -2.338202 5 C pz
132 -2.171787 6 N s 221 1.969505 10 O py
Vector 139 Occ=0.000000D+00 E= 8.626608D-01
MO Center= 1.9D-01, 5.6D-01, -3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.182381 7 N s 132 -3.149718 6 N s
14 -1.890093 1 O s 135 1.611287 6 N pz
134 -1.599378 6 N py 162 1.268972 7 N pz
43 -1.249591 2 N py 41 1.166253 2 N s
37 1.035549 2 N s 102 -1.019142 5 C px
Vector 140 Occ=0.000000D+00 E= 9.001629D-01
MO Center= 1.1D-01, 3.8D-01, -2.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.469905 6 N s 159 -9.067660 7 N s
105 -7.132299 5 C s 196 6.314890 9 C s
155 6.161647 7 N s 103 5.703411 5 C py
128 -5.721886 6 N s 250 5.651914 11 N s
246 5.045169 11 N s 192 -4.549857 9 C s
Vector 141 Occ=0.000000D+00 E= 9.149330D-01
MO Center= -1.5D-01, -1.7D-01, 8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.220688 7 N s 132 11.638850 6 N s
101 5.576251 5 C s 68 4.732486 3 O s
135 -3.935906 6 N pz 128 -3.506201 6 N s
162 -3.186128 7 N pz 196 3.108714 9 C s
246 -2.701477 11 N s 41 -2.600698 2 N s
Vector 142 Occ=0.000000D+00 E= 9.371885D-01
MO Center= 3.5D-02, -2.3D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.029565 5 C s 192 -6.078898 9 C s
249 -5.455529 11 N pz 104 -5.144763 5 C pz
128 -4.993377 6 N s 155 3.704266 7 N s
195 -3.718491 9 C pz 196 3.547305 9 C s
247 3.241689 11 N px 194 3.114775 9 C py
Vector 143 Occ=0.000000D+00 E= 9.587913D-01
MO Center= -2.7D-01, -6.7D-01, 4.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 6.023338 2 N s 104 -5.375491 5 C pz
159 -5.283649 7 N s 246 -4.495752 11 N s
250 -4.424107 11 N s 196 4.160831 9 C s
41 3.718953 2 N s 105 -3.711017 5 C s
132 3.638897 6 N s 192 3.034581 9 C s
Vector 144 Occ=0.000000D+00 E= 9.841456D-01
MO Center= -4.0D-01, -5.8D-01, 1.1D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.472229 6 N s 246 -4.139294 11 N s
159 -3.822309 7 N s 250 -2.952321 11 N s
155 -2.618448 7 N s 104 -2.546871 5 C pz
132 2.463696 6 N s 10 -2.103583 1 O s
64 -2.048325 3 O s 84 2.003313 4 H s
Vector 145 Occ=0.000000D+00 E= 1.002186D+00
MO Center= 2.6D-01, -3.8D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.441831 7 N s 192 -9.447554 9 C s
101 9.277144 5 C s 132 -8.894496 6 N s
249 -6.146024 11 N pz 105 3.595095 5 C s
194 3.254936 9 C py 162 3.145514 7 N pz
196 -3.024305 9 C s 135 2.980945 6 N pz
Vector 146 Occ=0.000000D+00 E= 1.023035D+00
MO Center= 1.4D-02, 3.8D-02, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.097857 7 N s 132 -5.889272 6 N s
128 5.770701 6 N s 158 -4.707043 7 N pz
194 -4.105138 9 C py 192 -3.661323 9 C s
101 3.164721 5 C s 37 -3.051286 2 N s
161 -3.026994 7 N py 156 2.822429 7 N px
Vector 147 Occ=0.000000D+00 E= 1.039131D+00
MO Center= 3.2D-01, 3.5D-01, -7.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.471957 7 N py 252 3.027749 11 N py
175 -2.919606 8 H s 266 2.690164 12 H s
250 2.205211 11 N s 155 1.683081 7 N s
132 1.554903 6 N s 101 -1.522344 5 C s
159 -1.488047 7 N s 246 1.447409 11 N s
Vector 148 Occ=0.000000D+00 E= 1.055353D+00
MO Center= 1.6D-01, 7.2D-01, -6.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.245616 6 N s 158 -5.367263 7 N pz
192 -4.566734 9 C s 159 4.333002 7 N s
41 -4.085203 2 N s 156 3.368039 7 N px
68 2.857948 3 O s 194 -2.726425 9 C py
266 2.453117 12 H s 131 -2.420004 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.074619D+00
MO Center= 1.5D-01, -4.2D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.604718 11 N s 246 5.468300 11 N s
194 4.754501 9 C py 266 -3.668458 12 H s
101 3.593521 5 C s 253 -2.811742 11 N pz
175 2.343216 8 H s 37 -2.278585 2 N s
41 -2.228181 2 N s 128 -2.219266 6 N s
Vector 150 Occ=0.000000D+00 E= 1.083262D+00
MO Center= 1.7D-01, 2.3D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.139076 7 N s 246 -4.473193 11 N s
101 4.287093 5 C s 155 4.011263 7 N s
250 -3.993983 11 N s 128 -3.351317 6 N s
132 -3.056612 6 N s 266 3.015977 12 H s
175 -2.920256 8 H s 105 2.342911 5 C s
Vector 151 Occ=0.000000D+00 E= 1.125929D+00
MO Center= -2.1D-01, -3.3D-01, 5.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.189341 9 C s 41 4.142795 2 N s
248 -4.110254 11 N py 103 3.981704 5 C py
101 -3.852397 5 C s 249 3.621704 11 N pz
68 -3.343510 3 O s 155 3.135775 7 N s
194 -3.027086 9 C py 39 -2.670374 2 N py
Vector 152 Occ=0.000000D+00 E= 1.172754D+00
MO Center= 3.6D-01, 6.6D-01, -8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.533060 6 N s 159 -4.989186 7 N s
101 4.151575 5 C s 175 -3.953119 8 H s
14 3.441970 1 O s 103 -3.072312 5 C py
249 -3.067041 11 N pz 41 -3.047280 2 N s
161 3.042689 7 N py 219 -2.978988 10 O s
Vector 153 Occ=0.000000D+00 E= 1.177714D+00
MO Center= 6.6D-02, 5.3D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.063305 2 N s 14 -3.223136 1 O s
68 -2.133004 3 O s 43 -1.662205 2 N py
44 1.221052 2 N pz 64 1.200039 3 O s
196 -1.204583 9 C s 159 1.132637 7 N s
108 -1.126472 5 C pz 101 -1.112297 5 C s
Vector 154 Occ=0.000000D+00 E= 1.232542D+00
MO Center= -3.5D-01, -1.2D-01, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.495704 3 O s 41 -7.409947 2 N s
132 4.639180 6 N s 159 -3.752369 7 N s
42 3.193449 2 N px 64 -3.188351 3 O s
250 -2.892624 11 N s 248 -2.816578 11 N py
194 -2.559756 9 C py 44 -2.285808 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.241974D+00
MO Center= -1.0D-01, -6.0D-01, 5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.825208 2 N s 14 -9.839397 1 O s
68 -4.004727 3 O s 10 3.777685 1 O s
132 -3.417589 6 N s 43 -3.064492 2 N py
159 3.035714 7 N s 108 -2.942962 5 C pz
196 -2.691332 9 C s 64 2.671199 3 O s
Vector 156 Occ=0.000000D+00 E= 1.265531D+00
MO Center= 2.9D-01, 4.7D-01, -7.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.105498 2 N s 159 3.533532 7 N s
196 -3.322164 9 C s 132 -3.157972 6 N s
250 -3.107695 11 N s 157 -3.076835 7 N py
161 -2.926051 7 N py 192 -2.940280 9 C s
14 -2.762694 1 O s 175 2.473627 8 H s
Vector 157 Occ=0.000000D+00 E= 1.278838D+00
MO Center= -2.8D-02, -2.4D-01, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.300108 1 O s 192 -7.648708 9 C s
43 6.709921 2 N py 68 -5.953893 3 O s
41 -5.406205 2 N s 101 -4.714440 5 C s
155 4.113254 7 N s 42 -4.039296 2 N px
248 3.677006 11 N py 157 -3.346300 7 N py
Vector 158 Occ=0.000000D+00 E= 1.310732D+00
MO Center= 2.5D-01, 7.9D-01, -7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.724881 7 N s 196 -5.740316 9 C s
132 -4.918036 6 N s 105 4.853917 5 C s
246 3.643300 11 N s 175 -3.604648 8 H s
157 3.282187 7 N py 161 3.221689 7 N py
103 2.976366 5 C py 135 2.952116 6 N pz
Vector 159 Occ=0.000000D+00 E= 1.318808D+00
MO Center= -1.2D-01, -5.3D-01, 3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.865990 9 C s 68 -5.384070 3 O s
41 5.032189 2 N s 246 -4.025065 11 N s
37 3.455052 2 N s 248 -3.026059 11 N py
219 -2.840968 10 O s 250 -2.248232 11 N s
252 -1.921165 11 N py 43 1.707909 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324391D+00
MO Center= -4.3D-01, -3.9D-01, 7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.878743 2 N s 68 -6.609219 3 O s
132 -3.817788 6 N s 159 3.192844 7 N s
192 2.838443 9 C s 219 -2.719432 10 O s
43 2.374789 2 N py 64 2.370248 3 O s
42 -2.218345 2 N px 104 -2.182769 5 C pz
Vector 161 Occ=0.000000D+00 E= 1.358520D+00
MO Center= 9.7D-02, -1.8D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.274287 2 N s 101 -10.355963 5 C s
104 -8.566518 5 C pz 192 7.234205 9 C s
103 6.164181 5 C py 40 -5.786201 2 N pz
219 -5.712233 10 O s 105 -4.978465 5 C s
39 4.211768 2 N py 41 3.964587 2 N s
Vector 162 Occ=0.000000D+00 E= 1.367060D+00
MO Center= -9.2D-02, -1.9D-01, 2.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.741580 3 O s 101 -5.491423 5 C s
37 5.244818 2 N s 104 -5.013678 5 C pz
39 3.893137 2 N py 105 -3.598709 5 C s
196 3.268148 9 C s 102 3.220862 5 C px
159 -2.786969 7 N s 128 2.770115 6 N s
Vector 163 Occ=0.000000D+00 E= 1.393620D+00
MO Center= 4.0D-01, -1.8D-01, -5.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.884485 3 O s 14 7.792728 1 O s
132 -7.360791 6 N s 43 6.010045 2 N py
159 5.909269 7 N s 219 5.354043 10 O s
101 5.289385 5 C s 195 5.224941 9 C pz
105 4.680336 5 C s 248 -4.550243 11 N py
Vector 164 Occ=0.000000D+00 E= 1.400632D+00
MO Center= 3.8D-03, 3.8D-01, -2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.694180 5 C s 128 -7.209426 6 N s
192 4.831307 9 C s 219 -4.005904 10 O s
158 3.685853 7 N pz 157 -3.429605 7 N py
37 -2.941591 2 N s 174 2.712800 8 H s
195 -2.694296 9 C pz 252 -2.507501 11 N py
Vector 165 Occ=0.000000D+00 E= 1.448151D+00
MO Center= -3.1D-01, -6.7D-01, 8.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.745325 5 C s 246 -5.284039 11 N s
103 -4.558488 5 C py 249 -3.356214 11 N pz
40 3.314295 2 N pz 38 -3.169073 2 N px
250 -3.086825 11 N s 102 2.736060 5 C px
104 -2.689650 5 C pz 10 2.616673 1 O s
Vector 166 Occ=0.000000D+00 E= 1.475978D+00
MO Center= -2.6D-01, -2.6D-02, 4.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.580683 5 C s 128 -7.221876 6 N s
37 -4.989933 2 N s 155 3.780904 7 N s
41 -2.844742 2 N s 131 2.743072 6 N pz
132 -2.551764 6 N s 252 -1.941170 11 N py
161 -1.848881 7 N py 266 -1.849719 12 H s
Vector 167 Occ=0.000000D+00 E= 1.504120D+00
MO Center= 3.6D-01, 6.0D-01, -8.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.877488 6 N s 101 -5.464546 5 C s
155 -4.463111 7 N s 105 -3.276952 5 C s
246 -3.098311 11 N s 196 3.061071 9 C s
37 2.873635 2 N s 131 -2.472320 6 N pz
219 -2.405189 10 O s 41 -2.375538 2 N s
Vector 168 Occ=0.000000D+00 E= 1.546106D+00
MO Center= 1.7D-01, -2.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.277468 5 C s 37 6.758945 2 N s
41 5.596772 2 N s 265 -4.195412 12 H s
246 4.058731 11 N s 250 -3.811333 11 N s
155 3.766356 7 N s 159 -3.626482 7 N s
195 3.245081 9 C pz 248 -3.146733 11 N py
Vector 169 Occ=0.000000D+00 E= 1.597571D+00
MO Center= -1.8D-01, -1.9D-01, 4.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.764065 5 C s 246 -7.749502 11 N s
192 6.432810 9 C s 132 -4.652999 6 N s
159 4.286202 7 N s 128 -3.836445 6 N s
248 -3.051231 11 N py 37 -3.026191 2 N s
105 2.931761 5 C s 250 -2.923689 11 N s
Vector 170 Occ=0.000000D+00 E= 1.616910D+00
MO Center= -3.4D-01, -2.6D-01, 5.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.195264 5 C s 128 -4.612117 6 N s
132 -3.672993 6 N s 103 3.289235 5 C py
159 2.769895 7 N s 192 2.538645 9 C s
130 2.459670 6 N py 252 -1.936860 11 N py
248 -1.907340 11 N py 104 -1.850336 5 C pz
Vector 171 Occ=0.000000D+00 E= 1.629072D+00
MO Center= 5.9D-01, 5.1D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.141166 7 N s 192 -11.091141 9 C s
246 10.627163 11 N s 128 -9.477379 6 N s
195 -7.131266 9 C pz 132 -6.824779 6 N s
103 6.315385 5 C py 250 4.607020 11 N s
159 4.250388 7 N s 193 3.981551 9 C px
Vector 172 Occ=0.000000D+00 E= 1.663362D+00
MO Center= 2.0D-01, -1.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.531547 11 N s 159 7.815390 7 N s
132 -7.661419 6 N s 192 -4.671313 9 C s
155 -4.144181 7 N s 101 -3.750188 5 C s
161 -3.141543 7 N py 265 -3.069730 12 H s
105 -2.855051 5 C s 162 2.672395 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.695190D+00
MO Center= -3.2D-01, 2.1D-01, 4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.201904 7 N s 132 -15.257423 6 N s
155 -11.539197 7 N s 128 10.486181 6 N s
135 5.542588 6 N pz 246 5.268976 11 N s
196 -5.144373 9 C s 131 -4.988125 6 N pz
158 -4.613146 7 N pz 162 4.272060 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.736966D+00
MO Center= -1.5D-01, 6.0D-01, -1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.822455 11 N s 174 4.259887 8 H s
155 -4.220532 7 N s 196 -3.375664 9 C s
161 -3.193452 7 N py 192 -3.085359 9 C s
157 -3.043134 7 N py 195 -3.038815 9 C pz
128 2.810117 6 N s 101 -2.790102 5 C s
Vector 175 Occ=0.000000D+00 E= 1.760833D+00
MO Center= 5.9D-03, -3.6D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.314084 2 N s 101 -3.756341 5 C s
132 2.528387 6 N s 104 -1.796031 5 C pz
39 1.785173 2 N py 159 -1.758042 7 N s
250 -1.736134 11 N s 192 1.711692 9 C s
10 -1.681484 1 O s 44 -1.576415 2 N pz
Vector 176 Occ=0.000000D+00 E= 1.786490D+00
MO Center= 6.1D-01, 4.1D-02, -8.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.105290 13 H s 10 -2.782849 1 O s
192 2.571045 9 C s 155 -1.938748 7 N s
159 1.710062 7 N s 37 1.679239 2 N s
11 1.656167 1 O px 207 1.574481 9 C d 0
101 -1.561619 5 C s 246 -1.300700 11 N s
Vector 177 Occ=0.000000D+00 E= 1.805020D+00
MO Center= -1.5D-01, -2.4D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.479137 7 N s 128 6.206830 6 N s
155 -4.796857 7 N s 132 -4.734326 6 N s
275 3.333453 13 H s 131 -3.170504 6 N pz
68 -2.800020 3 O s 158 -2.749511 7 N pz
37 -2.597566 2 N s 135 2.486349 6 N pz
Vector 178 Occ=0.000000D+00 E= 1.865827D+00
MO Center= 2.4D-03, 2.5D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.354743 6 N s 250 4.243908 11 N s
83 3.976481 4 H s 64 -3.797744 3 O s
195 -3.646200 9 C pz 41 -3.591210 2 N s
219 -3.570835 10 O s 105 -3.473513 5 C s
159 -3.467997 7 N s 108 3.349462 5 C pz
Vector 179 Occ=0.000000D+00 E= 1.913123D+00
MO Center= -1.2D-01, -2.5D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.593039 5 C s 250 -4.806624 11 N s
37 -4.589885 2 N s 265 -4.035052 12 H s
159 4.009608 7 N s 103 -3.688535 5 C py
105 3.571326 5 C s 10 3.512870 1 O s
40 2.824177 2 N pz 155 -2.735447 7 N s
Vector 180 Occ=0.000000D+00 E= 1.950156D+00
MO Center= -4.5D-01, -7.6D-01, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.173349 4 H s 128 -4.003879 6 N s
64 -3.597335 3 O s 275 3.589457 13 H s
10 -2.884689 1 O s 101 2.473906 5 C s
155 2.450584 7 N s 104 -2.415741 5 C pz
67 -2.204963 3 O pz 37 1.923671 2 N s
Vector 181 Occ=0.000000D+00 E= 2.010904D+00
MO Center= -2.1D-01, -1.7D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.714631 1 O s 39 5.654099 2 N py
37 -4.566289 2 N s 41 4.513132 2 N s
12 3.130523 1 O py 128 2.889480 6 N s
103 -2.853673 5 C py 38 -2.689216 2 N px
159 2.633639 7 N s 11 -2.311993 1 O px
Vector 182 Occ=0.000000D+00 E= 2.048013D+00
MO Center= -1.1D+00, -4.9D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.573641 3 O s 37 -6.488469 2 N s
41 6.439254 2 N s 38 3.970887 2 N px
40 -3.790807 2 N pz 65 3.462238 3 O px
103 2.911893 5 C py 39 -2.632452 2 N py
246 2.613967 11 N s 128 -2.571008 6 N s
Vector 183 Occ=0.000000D+00 E= 2.145280D+00
MO Center= -3.2D-01, -1.0D+00, 9.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.150921 2 N s 37 -3.962008 2 N s
196 -3.258973 9 C s 68 -3.200251 3 O s
108 -2.953237 5 C pz 12 2.156474 1 O py
159 -2.084226 7 N s 44 1.971139 2 N pz
83 1.899764 4 H s 132 1.745944 6 N s
Vector 184 Occ=0.000000D+00 E= 2.169024D+00
MO Center= 4.0D-01, 4.3D-01, -8.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.878430 2 N s 206 -1.847162 9 C d -1
132 -1.666915 6 N s 249 1.637537 11 N pz
115 -1.602962 5 C d -1 221 -1.561379 10 O py
107 1.535925 5 C py 14 -1.519680 1 O s
174 -1.514653 8 H s 196 -1.408872 9 C s
Vector 185 Occ=0.000000D+00 E= 2.211541D+00
MO Center= -9.4D-02, -4.5D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.385445 6 N s 159 -2.787646 7 N s
196 2.348680 9 C s 105 -1.872006 5 C s
10 1.824943 1 O s 118 1.747751 5 C d 2
64 -1.632912 3 O s 246 -1.563042 11 N s
14 -1.541155 1 O s 155 1.527395 7 N s
Vector 186 Occ=0.000000D+00 E= 2.281742D+00
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.751532 10 O s 192 9.464848 9 C s
195 -4.997637 9 C pz 222 -4.735063 10 O pz
223 -4.611156 10 O s 159 -4.570658 7 N s
132 3.895048 6 N s 104 -3.446394 5 C pz
128 -3.246713 6 N s 155 2.975531 7 N s
Vector 187 Occ=0.000000D+00 E= 2.321474D+00
MO Center= -3.9D-01, -9.1D-01, 9.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.950313 1 O s 43 2.766673 2 N py
192 -2.346174 9 C s 68 -2.098051 3 O s
219 1.554423 10 O s 67 1.502585 3 O pz
44 1.425416 2 N pz 107 -1.382997 5 C py
41 -1.349917 2 N s 12 1.249302 1 O py
Vector 188 Occ=0.000000D+00 E= 2.394007D+00
MO Center= 5.7D-01, 3.9D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.468835 9 C px 192 1.154792 9 C s
43 -1.032271 2 N py 14 -1.001557 1 O s
68 0.976913 3 O s 185 -0.968707 9 C px
42 0.898599 2 N px 41 0.874833 2 N s
37 0.816700 2 N s 101 -0.816272 5 C s
Vector 189 Occ=0.000000D+00 E= 2.442409D+00
MO Center= -8.5D-01, -1.3D+00, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.005173 2 N s 68 -3.561050 3 O s
14 -3.171855 1 O s 101 -2.125691 5 C s
37 2.091486 2 N s 108 -2.056027 5 C pz
83 1.749974 4 H s 107 1.754388 5 C py
275 1.642838 13 H s 44 1.634075 2 N pz
Vector 190 Occ=0.000000D+00 E= 2.483845D+00
MO Center= -6.3D-02, -2.3D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.948883 3 O s 42 1.858120 2 N px
14 -1.749001 1 O s 43 -1.477996 2 N py
159 1.330911 7 N s 132 -1.250437 6 N s
98 1.152532 5 C px 265 -1.004513 12 H s
250 -0.997881 11 N s 100 0.791126 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.606512D+00
MO Center= 4.0D-01, 5.9D-01, -8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.463710 12 H s 159 4.386737 7 N s
248 -4.202899 11 N py 132 -4.086367 6 N s
101 3.855130 5 C s 105 3.781105 5 C s
174 3.749585 8 H s 157 -3.495052 7 N py
250 -2.917429 11 N s 196 -2.012470 9 C s
Vector 192 Occ=0.000000D+00 E= 2.778133D+00
MO Center= 2.9D-01, 9.6D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.405324 7 N s 132 -7.317694 6 N s
250 6.628942 11 N s 192 -6.090019 9 C s
246 4.883809 11 N s 174 4.554901 8 H s
41 -4.275670 2 N s 157 -4.261571 7 N py
248 3.438139 11 N py 101 -3.091176 5 C s
Vector 193 Occ=0.000000D+00 E= 2.831465D+00
MO Center= 3.8D-01, 2.9D-01, -7.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.461051 7 N s 132 -1.306527 6 N s
250 0.701251 11 N s 128 -0.671914 6 N s
200 0.649014 9 C d -2 41 -0.594757 2 N s
109 -0.538609 5 C d -2 275 0.525373 13 H s
192 -0.491192 9 C s 101 0.475640 5 C s
Vector 194 Occ=0.000000D+00 E= 2.860271D+00
MO Center= 3.4D-01, 2.0D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.551056 11 N s 132 1.465567 6 N s
159 -1.399038 7 N s 192 1.117860 9 C s
64 -0.983736 3 O s 102 0.817916 5 C px
196 0.795405 9 C s 41 -0.771812 2 N s
219 -0.765119 10 O s 104 -0.725352 5 C pz
Vector 195 Occ=0.000000D+00 E= 2.879431D+00
MO Center= 5.5D-01, 5.3D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.710798 11 N s 246 -3.205971 11 N s
159 -3.011045 7 N s 192 2.845892 9 C s
128 -2.476594 6 N s 132 2.421889 6 N s
155 2.406102 7 N s 105 -2.281473 5 C s
219 -2.079508 10 O s 196 1.920054 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912840D+00
MO Center= 3.1D-01, 1.1D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.107976 7 N s 101 0.914263 5 C s
41 -0.833174 2 N s 132 -0.751679 6 N s
68 0.617464 3 O s 250 -0.607688 11 N s
83 0.595535 4 H s 192 -0.591285 9 C s
247 0.565749 11 N px 200 -0.551079 9 C d -2
Vector 197 Occ=0.000000D+00 E= 2.943818D+00
MO Center= 3.4D-01, -5.6D-03, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.495641 5 C s 128 -3.036023 6 N s
37 -2.314127 2 N s 155 2.165099 7 N s
41 1.888220 2 N s 246 -1.887103 11 N s
132 -1.765922 6 N s 250 1.616149 11 N s
190 -1.444003 9 C py 223 -1.394858 10 O s
Vector 198 Occ=0.000000D+00 E= 3.007311D+00
MO Center= 3.5D-01, 4.8D-01, -8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.877782 6 N s 155 -3.777487 7 N s
103 -2.452483 5 C py 250 -1.794843 11 N s
37 -1.771796 2 N s 130 -1.692003 6 N py
41 1.671693 2 N s 99 -1.565607 5 C py
249 -1.554218 11 N pz 190 1.355864 9 C py
Vector 199 Occ=0.000000D+00 E= 3.012928D+00
MO Center= 4.3D-01, 4.8D-01, -8.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.271291 7 N s 128 -2.668762 6 N s
103 1.861839 5 C py 37 1.437522 2 N s
190 -1.269662 9 C py 249 1.213542 11 N pz
130 1.201243 6 N py 99 1.046369 5 C py
40 -1.034680 2 N pz 101 -0.950677 5 C s
Vector 200 Occ=0.000000D+00 E= 3.081937D+00
MO Center= 4.8D-01, 3.8D-01, -9.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.655983 7 N s 250 -1.977322 11 N s
157 -1.660655 7 N py 101 1.641756 5 C s
206 -1.575234 9 C d -1 194 -1.535079 9 C py
161 -1.278676 7 N py 132 -1.226853 6 N s
198 -1.181360 9 C py 174 1.056332 8 H s
Vector 201 Occ=0.000000D+00 E= 3.121881D+00
MO Center= 4.1D-01, 2.0D-03, -6.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.056031 6 N s 192 -2.766539 9 C s
132 2.594075 6 N s 37 -2.532704 2 N s
103 -2.334629 5 C py 265 2.211935 12 H s
248 1.978178 11 N py 99 -1.862967 5 C py
159 -1.498843 7 N s 250 1.480523 11 N s
Vector 202 Occ=0.000000D+00 E= 3.131803D+00
MO Center= 2.2D-01, 8.7D-02, -3.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.497894 5 C s 159 -3.568881 7 N s
192 -3.501792 9 C s 249 -3.279245 11 N pz
132 2.476141 6 N s 104 -2.452299 5 C pz
41 -2.033346 2 N s 246 -1.952351 11 N s
196 1.828532 9 C s 247 1.709310 11 N px
Vector 203 Occ=0.000000D+00 E= 3.184982D+00
MO Center= 1.8D-02, 1.6D+00, -6.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.988253 7 N s 152 -0.883898 7 N px
250 -0.878467 11 N s 132 -0.844560 6 N s
148 0.737988 7 N px 105 0.690437 5 C s
248 -0.595723 11 N py 154 -0.572272 7 N pz
265 -0.506386 12 H s 129 0.503342 6 N px
Vector 204 Occ=0.000000D+00 E= 3.222677D+00
MO Center= 2.7D-02, -3.2D-02, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.755326 11 N s 248 4.221838 11 N py
101 -3.572277 5 C s 132 3.511397 6 N s
41 -3.327703 2 N s 246 2.974379 11 N s
159 -2.921166 7 N s 265 2.899229 12 H s
105 -2.740675 5 C s 108 2.393115 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.231534D+00
MO Center= -4.9D-03, 1.8D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.259320 2 N s 37 -3.260141 2 N s
155 -2.866038 7 N s 161 -2.348635 7 N py
250 -2.346710 11 N s 248 -2.190492 11 N py
132 -2.174126 6 N s 249 2.151024 11 N pz
115 -2.072846 5 C d -1 128 2.082464 6 N s
Vector 206 Occ=0.000000D+00 E= 3.301632D+00
MO Center= 4.1D-01, 1.5D-01, -7.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.256690 11 N s 219 -3.943762 10 O s
37 -3.494664 2 N s 195 -3.011931 9 C pz
248 2.803649 11 N py 191 -2.593790 9 C pz
104 1.933025 5 C pz 155 1.768432 7 N s
100 1.694674 5 C pz 222 -1.550729 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.334446D+00
MO Center= 6.8D-01, -5.9D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.759337 11 N px 268 0.703019 12 H px
41 -0.654984 2 N s 239 -0.619561 11 N px
132 0.593482 6 N s 38 -0.538419 2 N px
245 0.489352 11 N pz 271 -0.425612 12 H px
251 0.418677 11 N px 270 0.410656 12 H pz
Vector 208 Occ=0.000000D+00 E= 3.399618D+00
MO Center= -4.9D-01, -8.1D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.996101 2 N s 14 -1.329245 1 O s
38 1.248092 2 N px 105 -1.067065 5 C s
132 1.028073 6 N s 159 -1.013199 7 N s
34 -1.005176 2 N px 43 -0.916437 2 N py
101 -0.828529 5 C s 36 -0.816362 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.421693D+00
MO Center= -5.5D-01, -8.9D-01, 1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.095702 2 N s 246 3.017577 11 N s
159 -2.537132 7 N s 101 -2.284507 5 C s
132 2.193271 6 N s 68 -1.228513 3 O s
195 -1.215894 9 C pz 223 -1.191430 10 O s
250 1.068896 11 N s 135 -0.943351 6 N pz
Vector 210 Occ=0.000000D+00 E= 3.434775D+00
MO Center= -1.9D-01, 1.2D+00, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.225104 2 N s 125 0.956630 6 N px
159 -0.816230 7 N s 246 0.789279 11 N s
108 -0.737475 5 C pz 196 -0.737677 9 C s
121 -0.723267 6 N px 132 0.722724 6 N s
177 -0.615425 8 H px 133 0.574152 6 N px
Vector 211 Occ=0.000000D+00 E= 3.468217D+00
MO Center= -6.1D-01, -5.2D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.612685 7 N s 132 -2.876553 6 N s
135 1.926995 6 N pz 101 1.876403 5 C s
39 -1.399654 2 N py 134 -1.404976 6 N py
41 -1.256913 2 N s 252 1.124647 11 N py
43 -1.104443 2 N py 265 -1.060407 12 H s
Vector 212 Occ=0.000000D+00 E= 3.504104D+00
MO Center= 5.3D-02, 2.4D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.973669 6 N s 159 -4.117616 7 N s
192 1.644965 9 C s 175 -1.502834 8 H s
161 1.462032 7 N py 162 -1.460886 7 N pz
219 -1.317535 10 O s 266 1.285456 12 H s
135 -1.118053 6 N pz 196 1.097594 9 C s
Vector 213 Occ=0.000000D+00 E= 3.538147D+00
MO Center= -7.3D-01, -6.6D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.046003 2 N s 250 0.999281 11 N s
44 0.868521 2 N pz 266 -0.830138 12 H s
86 0.822270 4 H px 159 -0.775769 7 N s
155 0.753199 7 N s 249 -0.681909 11 N pz
128 -0.675147 6 N s 68 -0.659847 3 O s
Vector 214 Occ=0.000000D+00 E= 3.565238D+00
MO Center= -2.3D-02, -5.3D-01, 6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.146487 7 N s 132 -3.669821 6 N s
192 -1.539755 9 C s 249 1.489480 11 N pz
104 1.304813 5 C pz 68 -1.263675 3 O s
266 1.263325 12 H s 247 -1.185664 11 N px
219 1.133354 10 O s 135 1.115515 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.576080D+00
MO Center= -6.3D-02, 5.8D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.481952 6 N s 159 -1.335447 7 N s
249 -0.804987 11 N pz 152 -0.789155 7 N px
156 0.747650 7 N px 125 0.650306 6 N px
192 0.646455 9 C s 101 0.603464 5 C s
102 0.601642 5 C px 148 0.568566 7 N px
Vector 216 Occ=0.000000D+00 E= 3.632542D+00
MO Center= 6.7D-01, -3.7D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.145777 11 N px 159 1.018150 7 N s
132 -0.994846 6 N s 243 -0.843214 11 N px
249 0.819742 11 N pz 41 0.781601 2 N s
268 0.748597 12 H px 239 0.653179 11 N px
102 -0.581184 5 C px 193 -0.558491 9 C px
Vector 217 Occ=0.000000D+00 E= 3.637841D+00
MO Center= -2.9D-01, -3.1D-01, 5.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.917957 2 N s 132 2.826482 6 N s
101 -2.717430 5 C s 105 -2.720624 5 C s
159 -2.626320 7 N s 155 2.313586 7 N s
41 2.233131 2 N s 196 2.201669 9 C s
192 2.083717 9 C s 104 -2.018846 5 C pz
Vector 218 Occ=0.000000D+00 E= 3.700508D+00
MO Center= -1.1D-01, -3.0D-01, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.044608 5 C s 37 -2.762667 2 N s
155 -2.480017 7 N s 159 2.292946 7 N s
192 2.278872 9 C s 266 -1.651278 12 H s
105 1.628124 5 C s 128 1.569497 6 N s
115 -1.522496 5 C d -1 104 1.491715 5 C pz
Vector 219 Occ=0.000000D+00 E= 3.722178D+00
MO Center= -3.6D-01, -1.5D+00, 1.0D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.892176 5 C s 155 -1.856897 7 N s
276 -1.619065 13 H s 159 1.486552 7 N s
246 -1.435906 11 N s 266 -1.309210 12 H s
14 1.298838 1 O s 132 -1.186849 6 N s
41 -1.171005 2 N s 128 1.154898 6 N s
Vector 220 Occ=0.000000D+00 E= 3.726871D+00
MO Center= -4.6D-01, 4.0D-01, 8.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.686929 2 N s 101 -2.001634 5 C s
105 -1.635187 5 C s 196 1.568423 9 C s
84 1.453519 4 H s 246 -1.429888 11 N s
159 -1.383085 7 N s 14 -1.317353 1 O s
104 -1.287259 5 C pz 40 -1.242291 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.746356D+00
MO Center= -4.2D-01, -4.6D-01, 9.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.057018 11 N s 132 -2.688128 6 N s
192 -2.645940 9 C s 159 2.530051 7 N s
155 2.376810 7 N s 104 1.927163 5 C pz
128 -1.608209 6 N s 249 1.496020 11 N pz
196 -1.482740 9 C s 84 1.442415 4 H s
Vector 222 Occ=0.000000D+00 E= 3.836389D+00
MO Center= 5.7D-01, 2.1D-01, -1.0D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.614410 9 C s 159 -2.761928 7 N s
248 -2.725197 11 N py 132 2.555515 6 N s
246 -2.467440 11 N s 196 2.250638 9 C s
101 2.082319 5 C s 157 1.876530 7 N py
128 -1.747882 6 N s 195 1.740559 9 C pz
Vector 223 Occ=0.000000D+00 E= 3.850628D+00
MO Center= 2.7D-01, 5.8D-02, -4.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.078206 7 N s 101 4.748951 5 C s
132 -4.759221 6 N s 249 -2.717439 11 N pz
105 2.538798 5 C s 250 -2.346132 11 N s
246 -2.316464 11 N s 158 1.964866 7 N pz
247 1.804194 11 N px 194 1.713276 9 C py
Vector 224 Occ=0.000000D+00 E= 3.917727D+00
MO Center= -4.2D-01, -3.2D-01, 8.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.990762 6 N s 159 -4.251104 7 N s
246 -2.070405 11 N s 250 -1.862779 11 N s
196 1.805316 9 C s 192 1.632312 9 C s
10 -1.526600 1 O s 128 1.522838 6 N s
158 -1.496863 7 N pz 35 -1.441461 2 N py
Vector 225 Occ=0.000000D+00 E= 4.093689D+00
MO Center= -2.7D-01, 5.7D-03, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.316979 6 N s 101 -2.646707 5 C s
159 2.268514 7 N s 155 -2.171117 7 N s
132 -1.447243 6 N s 158 -1.431529 7 N pz
103 -1.335811 5 C py 246 -1.212967 11 N s
131 -1.196605 6 N pz 41 1.127369 2 N s
Vector 226 Occ=0.000000D+00 E= 4.265165D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.800569 6 N s 159 4.800685 7 N s
155 -4.073767 7 N s 132 -3.728620 6 N s
37 -2.145505 2 N s 158 -1.982158 7 N pz
131 -1.656704 6 N pz 41 1.588512 2 N s
192 1.585284 9 C s 99 -1.536688 5 C py
Vector 227 Occ=0.000000D+00 E= 4.319613D+00
MO Center= -1.5D-02, 1.4D+00, -5.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.529190 7 N s 132 1.485689 6 N s
159 -1.369974 7 N s 128 -1.345195 6 N s
196 1.179163 9 C s 192 -1.117256 9 C s
105 -1.107107 5 C s 219 0.867472 10 O s
174 -0.734970 8 H s 165 -0.641569 7 N d 0
Vector 228 Occ=0.000000D+00 E= 4.326273D+00
MO Center= 2.5D-01, 1.2D+00, -8.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.207412 6 N s 159 -2.772161 7 N s
192 -2.200168 9 C s 196 1.984081 9 C s
105 -1.952499 5 C s 155 1.867020 7 N s
219 1.785027 10 O s 174 -1.404286 8 H s
128 -1.156057 6 N s 246 1.117259 11 N s
Vector 229 Occ=0.000000D+00 E= 4.366499D+00
MO Center= -1.2D-01, 4.4D-01, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.664628 5 C s 37 -4.390230 2 N s
155 2.291267 7 N s 159 -2.193111 7 N s
103 -1.893893 5 C py 128 -1.594933 6 N s
246 -1.498281 11 N s 40 1.428416 2 N pz
158 1.428760 7 N pz 131 1.192007 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414800D+00
MO Center= -2.6D-01, 9.0D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.554790 6 N d -2 163 0.436267 7 N d -2
137 0.424396 6 N d -1 140 -0.416599 6 N d 2
42 0.408765 2 N px 141 -0.367837 6 N d -2
47 0.356696 2 N d 0 192 0.345070 9 C s
275 -0.332720 13 H s 102 -0.306447 5 C px
Vector 231 Occ=0.000000D+00 E= 4.459944D+00
MO Center= 7.8D-02, -2.7D-01, -1.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.626830 2 N py 67 0.555456 3 O pz
256 0.558148 11 N d 0 102 0.535062 5 C px
14 0.461339 1 O s 54 0.458827 2 N d 2
49 -0.453501 2 N d 2 128 0.444613 6 N s
39 0.433315 2 N py 10 0.403811 1 O s
Vector 232 Occ=0.000000D+00 E= 4.485862D+00
MO Center= -2.1D-01, 6.3D-02, 3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.584251 3 O s 45 0.550773 2 N d -2
101 -0.531153 5 C s 50 -0.514696 2 N d -2
41 0.437454 2 N s 46 0.389896 2 N d -1
128 0.384854 6 N s 10 -0.348636 1 O s
53 -0.328207 2 N d 1 83 -0.326873 4 H s
Vector 233 Occ=0.000000D+00 E= 4.526167D+00
MO Center= -1.7D-01, 1.9D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.906672 5 C s 128 -4.750370 6 N s
103 1.856282 5 C py 155 1.742212 7 N s
246 -1.389406 11 N s 252 -1.184419 11 N py
130 1.118936 6 N py 196 1.006362 9 C s
131 0.909008 6 N pz 37 -0.896680 2 N s
Vector 234 Occ=0.000000D+00 E= 4.542449D+00
MO Center= -6.5D-02, 3.9D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.153036 5 C s 128 -0.749606 6 N s
246 -0.672598 11 N s 129 -0.500093 6 N px
132 0.502490 6 N s 47 0.494054 2 N d 0
138 -0.490322 6 N d 0 192 0.473775 9 C s
52 -0.462864 2 N d 0 170 0.461931 7 N d 0
Vector 235 Occ=0.000000D+00 E= 4.572426D+00
MO Center= -1.1D-01, -1.0D+00, 7.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.469840 5 C s 37 -2.366677 2 N s
128 -2.250282 6 N s 246 -2.094358 11 N s
105 1.826003 5 C s 14 -1.228065 1 O s
9 -1.103059 1 O pz 250 -1.073686 11 N s
192 0.993688 9 C s 43 -0.943918 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576292D+00
MO Center= -7.5D-02, 7.3D-01, -1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.392281 5 C s 41 1.208607 2 N s
68 -1.129723 3 O s 196 -1.094148 9 C s
105 1.017256 5 C s 42 -0.841551 2 N px
108 -0.805532 5 C pz 128 -0.686467 6 N s
163 0.569574 7 N d -2 44 0.551054 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.602599D+00
MO Center= -5.6D-01, -2.4D-01, 8.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.214310 5 C s 128 -2.745061 6 N s
105 2.367593 5 C s 155 2.209624 7 N s
196 -2.020489 9 C s 159 -1.628020 7 N s
68 -1.575951 3 O s 131 1.376258 6 N pz
108 -1.339535 5 C pz 132 1.329451 6 N s
Vector 238 Occ=0.000000D+00 E= 4.626639D+00
MO Center= 3.4D-01, 4.5D-01, -7.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.497231 6 N s 159 -3.074149 7 N s
155 2.582960 7 N s 246 -2.334257 11 N s
134 1.561794 6 N py 130 -1.551386 6 N py
135 -1.468356 6 N pz 131 1.311354 6 N pz
162 -1.246924 7 N pz 158 1.219859 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651779D+00
MO Center= 7.8D-01, 3.4D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.966467 10 O px 212 -0.774883 10 O px
220 -0.701845 10 O px 41 0.681399 2 N s
68 -0.558735 3 O s 218 0.556296 10 O pz
43 0.482729 2 N py 214 -0.448612 10 O pz
106 0.432534 5 C px 222 -0.423273 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.677030D+00
MO Center= 2.9D-02, -8.3D-02, 7.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.686224 5 C s 246 -0.627182 11 N s
108 -0.543294 5 C pz 52 -0.540470 2 N d 0
250 -0.532783 11 N s 141 0.518653 6 N d -2
192 0.505653 9 C s 114 0.499503 5 C d -2
105 0.483289 5 C s 196 -0.471106 9 C s
Vector 241 Occ=0.000000D+00 E= 4.692105D+00
MO Center= -2.5D-01, 1.1D+00, 5.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.097086 6 N s 159 -5.076987 7 N s
155 -2.150140 7 N s 37 -1.940626 2 N s
192 1.916828 9 C s 128 1.560205 6 N s
130 -1.528487 6 N py 103 -1.502537 5 C py
195 1.404549 9 C pz 161 1.277468 7 N py
Vector 242 Occ=0.000000D+00 E= 4.736326D+00
MO Center= 6.2D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.257000 5 C s 216 0.792800 10 O px
132 -0.745628 6 N s 37 -0.707905 2 N s
159 0.683604 7 N s 105 0.674216 5 C s
128 -0.659619 6 N s 212 -0.617572 10 O px
116 -0.510819 5 C d 0 259 -0.488547 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.765738D+00
MO Center= -4.2D-01, -6.5D-01, 9.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.010492 5 C s 105 1.450445 5 C s
132 -1.214300 6 N s 159 1.198776 7 N s
246 -1.153704 11 N s 41 -1.052374 2 N s
250 -0.736305 11 N s 104 -0.696946 5 C pz
44 0.668010 2 N pz 61 -0.648450 3 O px
Vector 244 Occ=0.000000D+00 E= 4.809100D+00
MO Center= 1.8D-01, 1.1D+00, -7.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.565231 7 N s 132 2.513856 6 N s
105 -2.173303 5 C s 128 -2.019890 6 N s
159 -1.924269 7 N s 192 -1.808676 9 C s
104 -1.634753 5 C pz 37 1.432554 2 N s
196 1.338834 9 C s 195 -1.328114 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.826019D+00
MO Center= 4.1D-01, -1.8D-01, -5.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.485651 5 C s 41 -2.212769 2 N s
132 1.893002 6 N s 37 -1.836193 2 N s
128 -1.668039 6 N s 104 1.399469 5 C pz
40 1.274906 2 N pz 155 1.248756 7 N s
103 -1.177327 5 C py 260 0.991166 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.886562D+00
MO Center= 6.3D-01, -3.3D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.333000 5 C s 246 -1.650836 11 N s
41 -1.393080 2 N s 266 1.159588 12 H s
248 1.132296 11 N py 159 1.069299 7 N s
37 -1.029536 2 N s 261 -1.029702 11 N d 0
196 0.961493 9 C s 262 -0.850594 11 N d 1
Vector 247 Occ=0.000000D+00 E= 4.950899D+00
MO Center= -3.1D-01, 3.8D-01, 3.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.931210 2 N s 128 -1.922290 6 N s
159 -1.640837 7 N s 132 1.611820 6 N s
10 1.261246 1 O s 131 1.121984 6 N pz
103 1.065508 5 C py 104 -1.018784 5 C pz
39 0.949374 2 N py 64 0.908418 3 O s
Vector 248 Occ=0.000000D+00 E= 4.987056D+00
MO Center= -2.0D-01, 5.6D-01, 9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.628354 6 N s 159 -3.562113 7 N s
246 2.048403 11 N s 158 2.015646 7 N pz
155 1.993474 7 N s 131 1.845526 6 N pz
130 -1.607466 6 N py 101 -1.555417 5 C s
194 1.368760 9 C py 64 -1.348017 3 O s
Vector 249 Occ=0.000000D+00 E= 4.994423D+00
MO Center= -2.6D-01, -8.4D-01, 7.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.655970 6 N s 159 -1.144226 7 N s
132 1.062420 6 N s 155 -1.053109 7 N s
10 -0.986332 1 O s 118 0.979327 5 C d 2
249 -0.969994 11 N pz 260 -0.942807 11 N d -1
53 0.898830 2 N d 1 103 -0.897905 5 C py
Vector 250 Occ=0.000000D+00 E= 5.085381D+00
MO Center= 9.1D-02, 6.6D-02, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.443091 5 C pz 155 -2.308570 7 N s
265 2.264890 12 H s 250 2.104738 11 N s
41 -2.023056 2 N s 37 -1.972380 2 N s
105 -1.636145 5 C s 248 1.632968 11 N py
108 1.434386 5 C pz 246 1.427362 11 N s
Vector 251 Occ=0.000000D+00 E= 5.140929D+00
MO Center= 4.7D-01, 5.3D-01, -9.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.183394 7 N s 132 -2.264568 6 N s
157 -1.695702 7 N py 194 -1.692094 9 C py
174 1.609487 8 H s 37 -1.361262 2 N s
206 -1.330085 9 C d -1 245 1.281015 11 N pz
250 -1.270410 11 N s 161 -1.221697 7 N py
Vector 252 Occ=0.000000D+00 E= 5.210959D+00
MO Center= -6.7D-01, -7.1D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.025948 3 O s 159 1.788504 7 N s
68 -1.649409 3 O s 132 -1.556717 6 N s
36 -1.060930 2 N pz 100 -1.053811 5 C pz
83 -0.996456 4 H s 61 0.856480 3 O px
265 -0.837944 12 H s 115 0.808146 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329012D+00
MO Center= 7.3D-03, -2.8D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.946304 9 C s 14 1.834303 1 O s
155 -1.618814 7 N s 10 -1.579915 1 O s
68 -1.527956 3 O s 174 1.118256 8 H s
196 1.110445 9 C s 101 1.066664 5 C s
37 -1.055921 2 N s 132 1.046161 6 N s
Vector 254 Occ=0.000000D+00 E= 5.426105D+00
MO Center= 9.6D-02, 3.8D-01, -3.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.920301 7 N s 265 2.773577 12 H s
128 -2.539423 6 N s 174 -2.512686 8 H s
250 2.507121 11 N s 249 1.615088 11 N pz
248 1.551111 11 N py 14 1.531198 1 O s
103 1.441723 5 C py 172 -1.403684 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.560560D+00
MO Center= 2.5D-01, -4.5D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.901425 7 N s 246 4.704891 11 N s
132 -4.397800 6 N s 68 -2.208300 3 O s
161 -1.719316 7 N py 196 -1.626328 9 C s
192 -1.590349 9 C s 14 1.490517 1 O s
128 -1.399351 6 N s 155 -1.375852 7 N s
Vector 256 Occ=0.000000D+00 E= 5.602276D+00
MO Center= -1.9D-01, 8.2D-01, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.033983 6 N s 246 -1.682578 11 N s
103 -1.447962 5 C py 159 -1.253127 7 N s
154 -1.094314 7 N pz 127 -1.015466 6 N pz
153 1.006566 7 N py 14 -0.967848 1 O s
105 0.932958 5 C s 130 -0.899082 6 N py
Vector 257 Occ=0.000000D+00 E= 5.772083D+00
MO Center= 7.3D-01, 2.2D-01, -1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.172205 7 N s 219 -5.093478 10 O s
132 5.049617 6 N s 192 3.880671 9 C s
196 2.956276 9 C s 191 -2.344716 9 C pz
105 -2.166565 5 C s 41 -2.111444 2 N s
195 -1.968254 9 C pz 218 -1.774476 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.844192D+00
MO Center= -8.7D-01, -8.0D-01, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.817187 7 N s 132 1.735077 6 N s
63 1.525631 3 O pz 68 1.301810 3 O s
41 -1.167574 2 N s 34 -1.126696 2 N px
36 0.969133 2 N pz 59 -0.890932 3 O pz
128 0.884335 6 N s 8 0.870633 1 O py
Vector 259 Occ=0.000000D+00 E= 5.862525D+00
MO Center= 1.9D-01, -5.0D-01, -7.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.468055 10 O s 192 -2.348615 9 C s
104 2.207086 5 C pz 159 2.047684 7 N s
105 1.912029 5 C s 37 -1.814143 2 N s
191 1.774615 9 C pz 41 -1.741478 2 N s
132 -1.747306 6 N s 196 -1.744896 9 C s
Vector 260 Occ=0.000000D+00 E= 6.412748D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.858129 10 O d -2 228 0.541325 10 O d -1
231 -0.487918 10 O d 2 232 -0.458651 10 O d -2
233 -0.288616 10 O d -1 236 0.261176 10 O d 2
205 0.218144 9 C d -2 206 0.144114 9 C d -1
247 0.127362 11 N px 230 0.126080 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.458890D+00
MO Center= -7.1D-01, -1.1D+00, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.787760 7 N s 40 0.731005 2 N pz
39 0.725575 2 N py 103 -0.722241 5 C py
10 0.708820 1 O s 38 -0.600744 2 N px
37 -0.555961 2 N s 72 0.543424 3 O d -2
21 0.468626 1 O d 1 19 0.462208 1 O d -1
Vector 262 Occ=0.000000D+00 E= 6.467103D+00
MO Center= 2.6D-01, -5.4D-01, -2.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.818025 5 C s 159 -1.529529 7 N s
132 1.417595 6 N s 41 -1.241047 2 N s
196 0.996276 9 C s 128 -0.802615 6 N s
155 0.797091 7 N s 37 -0.739026 2 N s
219 -0.623738 10 O s 195 -0.620518 9 C pz
Vector 263 Occ=0.000000D+00 E= 6.475670D+00
MO Center= 5.6D-01, -4.0D-01, -7.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.933037 5 C s 105 1.938150 5 C s
196 -1.487371 9 C s 246 -1.432235 11 N s
195 1.340017 9 C pz 219 1.241491 10 O s
37 -1.126655 2 N s 155 -0.946734 7 N s
250 -0.679139 11 N s 193 -0.673422 9 C px
Vector 264 Occ=0.000000D+00 E= 6.503190D+00
MO Center= -4.9D-01, -1.5D+00, 1.4D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.084684 11 N s 159 -0.996666 7 N s
41 -0.934411 2 N s 155 0.844705 7 N s
19 0.746883 1 O d -1 128 -0.679665 6 N s
10 -0.663584 1 O s 39 -0.629358 2 N py
195 -0.589586 9 C pz 73 -0.581710 3 O d -1
Vector 265 Occ=0.000000D+00 E= 6.518956D+00
MO Center= -1.0D+00, -9.5D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.728547 5 C s 37 1.704645 2 N s
41 1.172903 2 N s 105 -1.171407 5 C s
159 -0.929317 7 N s 132 0.875112 6 N s
196 0.808987 9 C s 73 -0.689674 3 O d -1
39 0.655555 2 N py 76 0.618517 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.623789D+00
MO Center= -1.0D+00, -8.9D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.534193 3 O s 159 -1.053950 7 N s
68 1.045780 3 O s 128 -0.936148 6 N s
65 0.919153 3 O px 246 0.916325 11 N s
10 -0.890659 1 O s 103 0.810229 5 C py
39 -0.797059 2 N py 72 0.726913 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.678563D+00
MO Center= 1.3D+00, 7.6D-01, -2.5D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.842386 10 O d 0 234 -0.649076 10 O d 0
230 -0.577039 10 O d 1 220 -0.508243 10 O px
207 -0.495192 9 C d 0 235 0.443644 10 O d 1
231 -0.425477 10 O d 2 159 -0.393810 7 N s
10 0.355349 1 O s 236 0.326431 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.688231D+00
MO Center= -5.5D-01, -1.3D+00, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.894384 7 N s 10 -1.688333 1 O s
41 -1.387917 2 N s 39 -1.236322 2 N py
64 -1.196925 3 O s 40 1.130996 2 N pz
132 -1.119760 6 N s 101 1.108277 5 C s
14 -1.081433 1 O s 11 1.051131 1 O px
Vector 269 Occ=0.000000D+00 E= 6.766896D+00
MO Center= -1.0D+00, -9.0D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.783864 3 O s 64 2.509980 3 O s
14 -1.915512 1 O s 39 -1.754196 2 N py
10 -1.576319 1 O s 159 -1.531660 7 N s
38 1.423461 2 N px 43 -1.289433 2 N py
42 1.109459 2 N px 65 1.107737 3 O px
Vector 270 Occ=0.000000D+00 E= 6.778659D+00
MO Center= -4.4D-01, -1.7D+00, 1.5D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.483468 2 N s 10 -1.985244 1 O s
14 -1.535795 1 O s 64 -1.226141 3 O s
192 1.026885 9 C s 196 0.978900 9 C s
246 -0.872663 11 N s 43 -0.835270 2 N py
132 0.839260 6 N s 12 -0.793548 1 O py
Vector 271 Occ=0.000000D+00 E= 6.854199D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.549604 9 C s 219 -2.573007 10 O s
132 2.266642 6 N s 159 -2.094450 7 N s
223 -1.688988 10 O s 222 -1.534828 10 O pz
196 1.184518 9 C s 250 -1.115554 11 N s
246 -1.064127 11 N s 230 0.864395 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.899391D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.315614 9 C d -1 221 1.061237 10 O py
228 -0.976580 10 O d -1 233 0.952127 10 O d -1
248 0.816063 11 N py 246 0.794009 11 N s
205 -0.619882 9 C d -2 192 -0.611475 9 C s
155 -0.538510 7 N s 157 0.532332 7 N py
Vector 273 Occ=0.000000D+00 E= 6.986075D+00
MO Center= -4.8D-01, -1.6D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.509589 1 O s 68 -2.467680 3 O s
43 1.665185 2 N py 275 1.669196 13 H s
12 1.627294 1 O py 67 1.353149 3 O pz
39 1.321054 2 N py 38 -1.200426 2 N px
159 1.133037 7 N s 42 -1.101395 2 N px
Vector 274 Occ=0.000000D+00 E= 7.029385D+00
MO Center= -9.8D-01, -9.9D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.739088 2 N s 83 -1.607387 4 H s
67 1.502202 3 O pz 159 1.290158 7 N s
68 -1.051166 3 O s 12 -0.980022 1 O py
132 -0.966609 6 N s 275 -0.931692 13 H s
64 0.801936 3 O s 91 0.750257 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.353222D+01
MO Center= 1.2D-01, 2.7D-02, -1.6D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.025677 5 C s 92 -1.830454 5 C s
101 -1.716279 5 C s 246 1.273842 11 N s
192 -1.198981 9 C s 37 1.034004 2 N s
184 0.999861 9 C s 183 -0.903595 9 C s
219 0.881638 10 O s 97 -0.869324 5 C s
Vector 276 Occ=0.000000D+00 E= 2.372880D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.045941 9 C s 183 -1.834363 9 C s
219 1.723850 10 O s 192 -1.222789 9 C s
196 1.112268 9 C s 188 -1.061334 9 C s
105 -1.028935 5 C s 93 -1.010767 5 C s
195 0.941526 9 C pz 92 0.905855 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498983D+01
MO Center= -1.9D-01, 5.9D-01, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.433219 5 C s 147 -1.362239 7 N s
29 -1.322736 2 N s 146 1.281712 7 N s
28 1.241690 2 N s 120 -1.141340 6 N s
119 1.074440 6 N s 128 -0.878704 6 N s
250 -0.841273 11 N s 192 0.781658 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517244D+01
MO Center= -2.3D-01, 2.3D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.689908 2 N s 28 1.577569 2 N s
147 1.450852 7 N s 146 -1.357633 7 N s
250 0.672520 11 N s 192 -0.631447 9 C s
41 -0.570306 2 N s 104 0.561063 5 C pz
33 0.495490 2 N s 248 0.490344 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520676D+01
MO Center= 4.5D-02, 4.7D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.384477 6 N s 238 -1.352755 11 N s
119 1.295111 6 N s 237 1.267352 11 N s
147 0.945965 7 N s 128 -0.888223 6 N s
146 -0.884448 7 N s 29 0.800912 2 N s
103 0.779211 5 C py 28 -0.746902 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528826D+01
MO Center= 2.4D-01, 3.1D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.724239 11 N s 237 1.611376 11 N s
120 1.372640 6 N s 119 -1.280874 6 N s
246 -1.018106 11 N s 128 0.907020 6 N s
195 0.643793 9 C pz 147 -0.637629 7 N s
146 0.594735 7 N s 103 -0.582667 5 C py
Vector 281 Occ=0.000000D+00 E= 4.952884D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.200840 2 N s 2 1.792021 1 O s
1 -1.714139 1 O s 56 1.515074 3 O s
55 -1.449458 3 O s 14 -1.087924 1 O s
68 -0.842587 3 O s 10 0.692748 1 O s
64 0.541799 3 O s 108 -0.532772 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956457D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.782345 3 O s 55 1.703655 3 O s
2 1.521225 1 O s 1 -1.453836 1 O s
68 1.070741 3 O s 14 -0.898134 1 O s
64 -0.786301 3 O s 10 0.685800 1 O s
43 -0.653948 2 N py 132 0.615638 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967027D+01
MO Center= 1.3D+00, 8.3D-01, -2.6D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.341431 10 O s 210 2.236838 10 O s
195 -0.749395 9 C pz 219 -0.701423 10 O s
128 -0.539348 6 N s 223 -0.437084 10 O s
215 0.423481 10 O s 155 0.414870 7 N s
193 0.388736 9 C px 105 -0.372901 5 C s
center of mass
--------------
x = 0.06827418 y = -0.01109097 z = -0.13421479
moments of inertia (a.u.)
------------------
1725.206794395039 -128.047999070458 529.199951138923
-128.047999070458 1367.545858984901 500.738847186431
529.199951138923 500.738847186431 971.709964481716
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.470209 -2.077077 -2.077077 3.683946
1 0 1 0 -0.558834 1.028207 1.028207 -2.615249
1 0 0 1 1.181019 3.894205 3.894205 -6.607392
2 2 0 0 -30.818819 -94.941411 -94.941411 159.064003
2 1 1 0 3.131361 -31.525243 -31.525243 66.181847
2 1 0 1 -7.038112 134.132452 134.132452 -275.303016
2 0 2 0 -10.236942 -186.324456 -186.324456 362.411971
2 0 1 1 -11.813620 125.858727 125.858727 -263.531075
2 0 0 2 -14.681846 -285.239361 -285.239361 555.796877
Line search:
step= 1.00 grad=-9.1D-04 hess= 3.7D-04 energy= -522.559136 mode=downhill
new step= 1.24 predicted energy= -522.559157
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 15
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05490229 -2.14330164 1.25480930
2 N 7.0000 -0.51169165 -0.88853107 1.19248992
3 O 8.0000 -1.42801802 -0.43959151 2.04142730
4 H 1.0000 -1.11781827 -0.57032818 2.96702842
5 C 6.0000 -0.06025748 -0.12694454 0.22209934
6 N 7.0000 -0.38264813 1.24202593 0.22443753
7 N 7.0000 0.08629659 1.69651169 -0.82970443
8 H 1.0000 -0.03344632 2.69537541 -1.06182052
9 C 6.0000 0.83661577 0.66070336 -1.68535950
10 O 8.0000 1.37508257 0.85265852 -2.69860298
11 N 7.0000 0.66438936 -0.45958712 -0.85781615
12 H 1.0000 1.04695453 -1.37274892 -1.09802502
13 H 1.0000 -0.76939902 -2.73122501 1.59061869
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.4868133073
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.6210211269 -2.8068381179 -6.6042944109
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3494.4
Time prior to 1st pass: 3494.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5590197448 -9.92D+02 2.15D-04 9.36D-04 3508.6
d= 0,ls=0.0,diis 2 -522.5591532650 -1.34D-04 2.79D-05 2.14D-05 3522.7
d= 0,ls=0.0,diis 3 -522.5591487216 4.54D-06 1.72D-05 6.70D-05 3536.9
d= 0,ls=0.0,diis 4 -522.5591555189 -6.80D-06 4.97D-06 3.34D-06 3551.0
d= 0,ls=0.0,diis 5 -522.5591557099 -1.91D-07 2.81D-06 1.60D-06 3565.2
Total DFT energy = -522.559155709931
One electron energy = -1616.196435632494
Coulomb energy = 689.255597796967
Exchange-Corr. energy = -65.105131181739
Nuclear repulsion energy = 469.486813307334
Numeric. integr. density = 65.999996526745
Total iterative time = 70.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962684D+01
MO Center= -5.5D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029964 1 O s 41 -0.027519 2 N s
Vector 2 Occ=2.000000D+00 E=-1.962034D+01
MO Center= -1.4D+00, -4.4D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551331 3 O s 56 0.469649 3 O s
41 -0.032189 2 N s 68 0.029548 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953895D+01
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495344D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487549D+01
MO Center= 8.6D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557310 7 N s 147 0.465635 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485449D+01
MO Center= -3.8D-01, 1.2D+00, 2.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465693 6 N s
128 -0.031736 6 N s
Vector 7 Occ=2.000000D+00 E=-1.479955D+01
MO Center= 6.6D-01, -4.6D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075087D+01
MO Center= -6.0D-02, -1.3D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563004 5 C s 93 0.462917 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073471D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563075 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.636161D+00
MO Center= -6.1D-01, -1.1D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363289 2 N s 6 0.275388 1 O s
60 0.272138 3 O s 41 0.241371 2 N s
10 0.213025 1 O s 64 0.204880 3 O s
37 0.169174 2 N s 14 -0.156041 1 O s
68 -0.140964 3 O s 29 -0.130095 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568142D+00
MO Center= 2.2D-02, 1.0D+00, -4.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.328254 7 N s 124 0.311893 6 N s
128 0.177952 6 N s 155 0.174173 7 N s
97 0.134477 5 C s 188 0.133564 9 C s
242 0.127650 11 N s 246 0.127100 11 N s
147 -0.118944 7 N s 120 -0.113325 6 N s
Vector 12 Occ=2.000000D+00 E=-1.498479D+00
MO Center= -6.8D-01, -1.2D+00, 1.6D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377890 3 O s 6 0.375673 1 O s
64 -0.320267 3 O s 10 0.317986 1 O s
68 0.173703 3 O s 14 -0.168232 1 O s
56 0.130424 3 O s 2 -0.129540 1 O s
35 -0.110929 2 N py 43 -0.108014 2 N py
Vector 13 Occ=2.000000D+00 E=-1.485858D+00
MO Center= 1.1D+00, 7.8D-01, -2.1D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.461746 10 O s 219 0.319029 10 O s
188 0.265138 9 C s 211 -0.160448 10 O s
124 -0.119457 6 N s 218 0.105547 10 O pz
184 -0.100612 9 C s 210 -0.100386 10 O s
191 -0.092550 9 C pz 187 -0.087630 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.400633D+00
MO Center= 3.1D-01, -4.3D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.377770 11 N s 246 0.250807 11 N s
97 0.240354 5 C s 151 -0.201797 7 N s
238 -0.138358 11 N s 6 -0.114788 1 O s
124 -0.109270 6 N s 10 -0.099226 1 O s
215 -0.097368 10 O s 93 -0.089823 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320791D+00
MO Center= -2.0D-01, -4.5D-01, 5.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.250901 2 N s 242 -0.216024 11 N s
97 0.211616 5 C s 37 0.209473 2 N s
60 -0.196497 3 O s 246 -0.182707 11 N s
64 -0.172181 3 O s 6 -0.165703 1 O s
41 -0.144199 2 N s 10 -0.134502 1 O s
Vector 16 Occ=2.000000D+00 E=-1.215104D+00
MO Center= -7.4D-02, 7.9D-01, -1.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308374 7 N s 124 -0.264362 6 N s
155 0.265386 7 N s 128 -0.251355 6 N s
33 0.190651 2 N s 37 0.144260 2 N s
99 -0.132542 5 C py 196 0.131716 9 C s
41 -0.123428 2 N s 6 -0.121963 1 O s
Vector 17 Occ=2.000000D+00 E=-1.109308D+00
MO Center= 2.5D-01, 4.3D-01, -5.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361712 7 N s 132 -0.287800 6 N s
188 -0.220994 9 C s 196 -0.206245 9 C s
244 -0.151607 11 N py 242 0.146774 11 N s
105 0.143936 5 C s 154 0.144035 7 N pz
126 0.131634 6 N py 192 -0.129714 9 C s
Vector 18 Occ=2.000000D+00 E=-1.086328D+00
MO Center= -2.9D-01, -2.1D-01, 5.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.232496 5 C s 63 0.175826 3 O pz
33 -0.170856 2 N s 37 -0.137321 2 N s
60 0.136095 3 O s 245 0.135911 11 N pz
64 0.126781 3 O s 59 0.118636 3 O pz
101 0.117044 5 C s 36 -0.115925 2 N pz
Vector 19 Occ=2.000000D+00 E=-1.063718D+00
MO Center= -3.2D-01, -1.1D+00, 9.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.243759 1 O py 35 -0.183047 2 N py
4 0.163178 1 O py 12 0.144233 1 O py
63 0.136044 3 O pz 34 0.131260 2 N px
31 -0.119653 2 N py 275 -0.118853 13 H s
153 -0.111258 7 N py 274 -0.107490 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024602D+00
MO Center= 7.7D-03, -3.7D-01, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.203006 11 N pz 100 0.195345 5 C pz
188 0.153624 9 C s 63 0.149398 3 O pz
34 0.146278 2 N px 241 -0.136871 11 N pz
96 0.132765 5 C pz 243 0.129906 11 N px
249 -0.106269 11 N pz 59 0.100552 3 O pz
Vector 21 Occ=2.000000D+00 E=-9.813576D-01
MO Center= -1.8D-01, 4.9D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183745 7 N py 36 0.175251 2 N pz
99 0.165522 5 C py 127 0.165360 6 N pz
126 -0.132738 6 N py 174 0.131899 8 H s
128 0.129014 6 N s 149 0.127604 7 N py
154 -0.121157 7 N pz 32 0.118127 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.532330D-01
MO Center= -2.8D-01, -1.3D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.161452 2 N py 98 0.147295 5 C px
36 0.132796 2 N pz 125 0.132080 6 N px
154 0.123029 7 N pz 61 0.122245 3 O px
31 0.105713 2 N py 34 0.100271 2 N px
40 0.100458 2 N pz 126 0.099242 6 N py
Vector 23 Occ=2.000000D+00 E=-9.402945D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259090 11 N py 153 0.197311 7 N py
190 -0.188667 9 C py 265 -0.187310 12 H s
240 0.176370 11 N py 159 0.139922 7 N s
149 0.131758 7 N py 264 -0.132126 12 H s
186 -0.128745 9 C py 248 0.115542 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122201D-01
MO Center= -1.7D-01, 2.9D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186633 7 N px 61 -0.145390 3 O px
64 0.137400 3 O s 125 0.135291 6 N px
156 0.129893 7 N px 36 -0.127274 2 N pz
148 0.120532 7 N px 189 0.107631 9 C px
127 0.106272 6 N pz 65 -0.100764 3 O px
Vector 25 Occ=2.000000D+00 E=-8.843751D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.272766 1 O px 10 0.267960 1 O s
6 0.195429 1 O s 11 0.195719 1 O px
3 0.189143 1 O px 63 -0.175246 3 O pz
64 0.175845 3 O s 37 -0.150534 2 N s
60 0.144162 3 O s 275 -0.134333 13 H s
Vector 26 Occ=2.000000D+00 E=-8.540024D-01
MO Center= 1.3D+00, 8.4D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432549 10 O s 215 0.294823 10 O s
218 -0.289002 10 O pz 188 -0.223474 9 C s
214 -0.209116 10 O pz 192 -0.184052 9 C s
191 0.166370 9 C pz 216 0.166315 10 O px
222 -0.149948 10 O pz 212 0.119775 10 O px
Vector 27 Occ=2.000000D+00 E=-8.181162D-01
MO Center= 6.1D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.188791 10 O px 189 0.184153 9 C px
125 -0.161892 6 N px 243 0.159464 11 N px
152 -0.150677 7 N px 220 0.143694 10 O px
212 0.127147 10 O px 185 0.124421 9 C px
247 0.124059 11 N px 129 -0.119724 6 N px
Vector 28 Occ=2.000000D+00 E=-8.022352D-01
MO Center= -5.1D-01, -7.6D-01, 9.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.216102 1 O pz 61 -0.209241 3 O px
64 0.202336 3 O s 13 0.183726 1 O pz
5 0.148266 1 O pz 65 -0.148882 3 O px
10 -0.144903 1 O s 57 -0.145160 3 O px
34 0.130524 2 N px 62 0.123137 3 O py
Vector 29 Occ=2.000000D+00 E=-7.925622D-01
MO Center= -2.0D-01, 7.7D-01, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.363865 6 N s 124 0.209268 6 N s
126 0.173645 6 N py 127 0.165649 6 N pz
217 0.160138 10 O py 101 -0.154357 5 C s
125 -0.146061 6 N px 155 -0.135886 7 N s
130 0.123133 6 N py 61 0.122408 3 O px
Vector 30 Occ=2.000000D+00 E=-7.753332D-01
MO Center= 7.0D-02, -7.8D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.263673 1 O pz 13 0.233078 1 O pz
5 0.180608 1 O pz 7 0.145684 1 O px
243 -0.138832 11 N px 98 -0.137636 5 C px
11 0.118223 1 O px 216 0.107167 10 O px
152 0.105787 7 N px 62 -0.101603 3 O py
Vector 31 Occ=2.000000D+00 E=-7.698246D-01
MO Center= -6.6D-01, -2.7D-01, 1.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.336150 3 O py 66 0.290826 3 O py
58 0.231326 3 O py 128 -0.137423 6 N s
132 -0.124532 6 N s 105 -0.123448 5 C s
7 -0.119215 1 O px 159 0.111004 7 N s
101 -0.108735 5 C s 243 -0.107295 11 N px
Vector 32 Occ=2.000000D+00 E=-7.030423D-01
MO Center= 9.2D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354141 10 O py 221 0.285829 10 O py
213 0.243570 10 O py 128 -0.163730 6 N s
159 -0.160825 7 N s 41 0.147018 2 N s
216 -0.122769 10 O px 127 -0.117334 6 N pz
154 0.112846 7 N pz 220 -0.095519 10 O px
Vector 33 Occ=2.000000D+00 E=-6.793814D-01
MO Center= 8.1D-02, -5.1D-01, 6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.196295 11 N px 34 0.180762 2 N px
247 -0.172585 11 N px 9 -0.162888 1 O pz
38 0.160604 2 N px 13 -0.159644 1 O pz
216 0.150696 10 O px 239 -0.130077 11 N px
36 0.127458 2 N pz 245 -0.123808 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.652239D-01
MO Center= -1.1D-01, 6.2D-01, -4.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.242179 6 N px 125 0.237809 6 N px
156 -0.233014 7 N px 152 -0.223405 7 N px
34 -0.178867 2 N px 38 -0.171601 2 N px
121 0.156684 6 N px 148 -0.145853 7 N px
36 -0.134275 2 N pz 158 -0.132562 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.073830D-01
MO Center= -3.8D-02, 2.4D-01, 6.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.412078 5 C px 98 0.303750 5 C px
129 -0.282052 6 N px 104 0.276123 5 C pz
125 -0.215849 6 N px 94 0.192391 5 C px
100 0.188285 5 C pz 156 0.182457 7 N px
38 -0.179191 2 N px 40 -0.172335 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.670644D-01
MO Center= 7.7D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.506515 9 C px 189 0.332187 9 C px
247 -0.263187 11 N px 195 0.261854 9 C pz
220 -0.251683 10 O px 132 0.226729 6 N s
102 0.221483 5 C px 216 -0.213687 10 O px
185 0.212245 9 C px 191 0.183003 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.491459D-01
MO Center= -6.1D-01, -1.1D+00, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.319340 2 N s 68 -0.650692 3 O s
37 0.616799 2 N s 64 -0.469154 3 O s
14 -0.396527 1 O s 10 -0.391242 1 O s
84 0.371838 4 H s 132 -0.331067 6 N s
33 0.234452 2 N s 101 -0.224289 5 C s
Vector 38 Occ=0.000000D+00 E=-3.407133D-01
MO Center= -4.4D-01, -7.6D-01, 9.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.600167 6 N s 68 0.571146 3 O s
14 -0.503642 1 O s 276 0.453093 13 H s
10 -0.397605 1 O s 246 -0.387810 11 N s
41 -0.365826 2 N s 64 0.336197 3 O s
159 -0.334111 7 N s 128 0.314975 6 N s
Vector 39 Occ=0.000000D+00 E=-3.223863D-01
MO Center= 3.0D-01, 1.8D-01, -5.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.845151 6 N s 196 -0.681417 9 C s
41 0.632201 2 N s 155 0.570007 7 N s
37 0.487674 2 N s 192 -0.485984 9 C s
246 0.481739 11 N s 162 -0.409843 7 N pz
266 -0.410253 12 H s 14 -0.386511 1 O s
Vector 40 Occ=0.000000D+00 E=-3.093249D-01
MO Center= -5.3D-01, -6.4D-01, 1.2D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.248382 2 N s 37 0.922382 2 N s
159 -0.748749 7 N s 105 -0.732702 5 C s
175 0.446575 8 H s 84 -0.384698 4 H s
33 0.360767 2 N s 276 -0.354754 13 H s
44 -0.329585 2 N pz 155 -0.326997 7 N s
Vector 41 Occ=0.000000D+00 E=-2.894609D-01
MO Center= -6.6D-02, 8.6D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.698584 5 C s 175 -0.667257 8 H s
41 0.633844 2 N s 159 0.494928 7 N s
132 -0.478700 6 N s 84 -0.389230 4 H s
155 0.383021 7 N s 192 -0.375811 9 C s
176 -0.336653 8 H s 44 -0.330645 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.842644D-01
MO Center= 1.6D-01, -3.6D-01, -5.2D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.632310 5 C s 266 -0.604304 12 H s
196 0.599954 9 C s 276 -0.531936 13 H s
192 -0.454114 9 C s 108 0.412404 5 C pz
223 -0.346188 10 O s 101 -0.323800 5 C s
135 -0.306955 6 N pz 132 0.265024 6 N s
Vector 43 Occ=0.000000D+00 E=-2.576846D-01
MO Center= -3.6D-01, -1.1D+00, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.380328 6 N s 159 -0.876085 7 N s
196 -0.878649 9 C s 84 0.685712 4 H s
276 -0.588805 13 H s 266 0.526300 12 H s
14 0.479359 1 O s 250 -0.469194 11 N s
68 -0.458714 3 O s 162 -0.457785 7 N pz
Vector 44 Occ=0.000000D+00 E=-2.426162D-01
MO Center= 2.0D-01, 1.7D-01, -6.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.700835 9 C s 105 -0.911128 5 C s
192 0.836180 9 C s 132 -0.770036 6 N s
108 0.714060 5 C pz 162 0.487806 7 N pz
253 0.483513 11 N pz 250 0.470067 11 N s
199 0.453738 9 C pz 106 0.355718 5 C px
Vector 45 Occ=0.000000D+00 E=-2.384088D-01
MO Center= 2.3D-01, 6.1D-01, 4.6D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.110487 9 C s 105 -0.992319 5 C s
68 -0.825783 3 O s 192 0.828000 9 C s
84 0.725371 4 H s 14 0.698432 1 O s
276 -0.580755 13 H s 107 -0.571760 5 C py
108 -0.571223 5 C pz 44 0.459177 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.307965D-01
MO Center= 5.4D-01, 2.9D-01, -6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 -1.467405 5 C pz 41 1.369173 2 N s
106 0.988183 5 C px 107 0.748164 5 C py
196 -0.720837 9 C s 159 0.708269 7 N s
276 0.699969 13 H s 199 -0.641910 9 C pz
14 -0.600424 1 O s 223 -0.522407 10 O s
Vector 47 Occ=0.000000D+00 E=-2.120828D-01
MO Center= 2.1D-02, -7.1D-02, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.064891 6 N s 41 1.991468 2 N s
107 1.811817 5 C py 159 1.321650 7 N s
14 -1.153076 1 O s 101 0.978994 5 C s
196 -0.835076 9 C s 108 -0.624379 5 C pz
42 0.479241 2 N px 162 0.410701 7 N pz
Vector 48 Occ=0.000000D+00 E=-1.919626D-01
MO Center= 8.9D-02, 5.7D-01, 8.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.297477 6 N s 159 -6.035131 7 N s
162 -1.897911 7 N pz 135 -1.831689 6 N pz
107 -1.330141 5 C py 105 1.308756 5 C s
161 1.177376 7 N py 41 0.952388 2 N s
252 0.905092 11 N py 68 -0.751150 3 O s
Vector 49 Occ=0.000000D+00 E=-1.890574D-01
MO Center= -4.1D-01, 1.3D-01, -5.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.790639 7 N s 132 3.604585 6 N s
135 -1.069578 6 N pz 160 1.052827 7 N px
162 -1.036577 7 N pz 107 -0.919598 5 C py
253 -0.906009 11 N pz 134 0.864576 6 N py
133 0.841171 6 N px 105 0.760135 5 C s
Vector 50 Occ=0.000000D+00 E=-1.799839D-01
MO Center= -1.4D-01, -5.5D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.713200 6 N s 159 -2.521432 7 N s
196 -1.638545 9 C s 105 1.375638 5 C s
41 1.267672 2 N s 162 -1.242647 7 N pz
42 -0.996682 2 N px 276 0.904110 13 H s
251 0.851247 11 N px 68 -0.813948 3 O s
Vector 51 Occ=0.000000D+00 E=-1.730390D-01
MO Center= 2.1D-01, 6.6D-01, -8.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.911935 5 C pz 159 -2.140020 7 N s
250 1.939681 11 N s 68 1.577131 3 O s
84 -1.370063 4 H s 134 1.256795 6 N py
41 -1.243936 2 N s 132 1.202785 6 N s
162 -0.974350 7 N pz 106 -0.862235 5 C px
Vector 52 Occ=0.000000D+00 E=-1.597850D-01
MO Center= 1.1D-01, -8.6D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.949771 9 C s 276 1.333569 13 H s
101 -1.303132 5 C s 198 -1.286116 9 C py
108 1.243978 5 C pz 14 -1.139302 1 O s
159 -1.034827 7 N s 199 0.913672 9 C pz
42 -0.879997 2 N px 277 -0.840470 13 H s
Vector 53 Occ=0.000000D+00 E=-1.562140D-01
MO Center= 9.6D-01, -5.1D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.172673 2 N s 252 -1.932974 11 N py
196 -1.810034 9 C s 108 -1.461075 5 C pz
198 1.244878 9 C py 107 1.091137 5 C py
106 1.070301 5 C px 14 -1.053398 1 O s
68 -0.966563 3 O s 267 -0.954800 12 H s
Vector 54 Occ=0.000000D+00 E=-1.525897D-01
MO Center= -2.0D-01, 3.7D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.848255 5 C pz 196 3.417163 9 C s
41 -3.247525 2 N s 106 -2.901555 5 C px
159 -2.857837 7 N s 135 -1.547620 6 N pz
198 1.292782 9 C py 132 1.231574 6 N s
267 1.139486 12 H s 161 -0.999292 7 N py
Vector 55 Occ=0.000000D+00 E=-1.487759D-01
MO Center= -5.9D-01, -4.4D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.285725 7 N s 41 4.084905 2 N s
132 -3.693584 6 N s 68 -2.501160 3 O s
44 2.100001 2 N pz 162 1.737566 7 N pz
85 -1.336231 4 H s 14 -1.312427 1 O s
135 1.281082 6 N pz 43 -1.208167 2 N py
Vector 56 Occ=0.000000D+00 E=-1.283189D-01
MO Center= -6.4D-01, -8.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.156244 5 C s 132 2.105843 6 N s
107 1.634712 5 C py 44 1.348657 2 N pz
134 -1.220868 6 N py 161 1.158800 7 N py
159 -1.113012 7 N s 252 -1.106198 11 N py
84 -0.960978 4 H s 199 -0.949006 9 C pz
Vector 57 Occ=0.000000D+00 E=-1.253123D-01
MO Center= -7.0D-02, -5.9D-02, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.304192 6 N s 159 -3.296152 7 N s
105 -2.843655 5 C s 161 1.835079 7 N py
107 1.810313 5 C py 176 -1.691481 8 H s
43 1.596384 2 N py 41 1.576306 2 N s
250 1.514466 11 N s 162 -1.392867 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.158097D-01
MO Center= 7.2D-01, -6.4D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.361137 9 C s 267 -2.782307 12 H s
68 1.864790 3 O s 42 1.620463 2 N px
132 1.610894 6 N s 41 -1.579905 2 N s
159 -1.411099 7 N s 107 -1.402777 5 C py
199 1.409494 9 C pz 252 -1.319980 11 N py
Vector 59 Occ=0.000000D+00 E=-1.134846D-01
MO Center= -8.2D-01, 8.1D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.215757 11 N s 43 -2.343762 2 N py
132 2.096898 6 N s 14 -1.807480 1 O s
176 -1.803593 8 H s 159 -1.786688 7 N s
107 1.705396 5 C py 42 1.608489 2 N px
160 1.396987 7 N px 161 1.313145 7 N py
Vector 60 Occ=0.000000D+00 E=-1.083540D-01
MO Center= 3.3D-01, 5.2D-01, -9.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.558262 9 C s 105 -7.144009 5 C s
108 6.865414 5 C pz 199 4.718165 9 C pz
132 4.361374 6 N s 41 -4.198874 2 N s
159 -4.044259 7 N s 106 -3.233538 5 C px
107 -2.426523 5 C py 198 -2.226697 9 C py
Vector 61 Occ=0.000000D+00 E=-1.022177D-01
MO Center= 1.9D-01, 1.1D+00, -1.1D+00, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.619902 5 C s 132 -5.981020 6 N s
159 5.437003 7 N s 196 -2.997117 9 C s
108 -2.839955 5 C pz 199 -2.734567 9 C pz
106 1.962367 5 C px 176 -1.832930 8 H s
68 -1.649700 3 O s 162 1.566779 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.002758D-01
MO Center= 5.4D-02, -3.4D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.303553 9 C s 43 4.421736 2 N py
107 -4.139248 5 C py 105 -3.354920 5 C s
14 2.990386 1 O s 159 -2.986101 7 N s
41 -2.731467 2 N s 108 2.740873 5 C pz
267 -2.360860 12 H s 134 2.053567 6 N py
Vector 63 Occ=0.000000D+00 E=-9.289311D-02
MO Center= -3.0D-01, 8.3D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.341625 5 C s 196 -6.617861 9 C s
159 -5.417678 7 N s 132 4.424751 6 N s
135 -3.543191 6 N pz 250 -2.737473 11 N s
107 2.480245 5 C py 162 -2.290171 7 N pz
160 2.190530 7 N px 176 2.161653 8 H s
Vector 64 Occ=0.000000D+00 E=-8.391812D-02
MO Center= -1.7D-01, -1.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.933951 9 C s 108 6.652821 5 C pz
41 -5.627465 2 N s 107 -5.277450 5 C py
105 -5.123489 5 C s 44 -3.133659 2 N pz
106 -2.993024 5 C px 250 -2.997491 11 N s
199 2.950858 9 C pz 68 2.871923 3 O s
Vector 65 Occ=0.000000D+00 E=-7.039618D-02
MO Center= 2.3D-01, -9.3D-03, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.636898 5 C px 14 2.591888 1 O s
68 -2.557895 3 O s 42 -2.424677 2 N px
108 2.135104 5 C pz 251 -2.060270 11 N px
43 1.880587 2 N py 133 -1.886601 6 N px
196 1.628423 9 C s 253 -1.170324 11 N pz
Vector 66 Occ=0.000000D+00 E=-6.385111D-02
MO Center= -1.2D-01, -9.0D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.408681 7 N s 105 -5.520872 5 C s
41 5.325600 2 N s 43 -3.491894 2 N py
276 -2.081353 13 H s 14 -1.902870 1 O s
44 -1.870605 2 N pz 16 -1.834093 1 O py
250 1.813037 11 N s 198 -1.692885 9 C py
Vector 67 Occ=0.000000D+00 E=-5.507875D-02
MO Center= 1.6D-01, 1.9D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.962971 7 N s 132 -8.320592 6 N s
105 -6.953910 5 C s 41 3.685993 2 N s
107 -3.676378 5 C py 43 3.195956 2 N py
162 3.136832 7 N pz 135 2.584803 6 N pz
196 2.228841 9 C s 71 1.951776 3 O pz
Vector 68 Occ=0.000000D+00 E=-5.277965D-02
MO Center= 2.4D-01, -4.8D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.668152 9 C s 41 -5.991328 2 N s
250 -5.927557 11 N s 105 3.636348 5 C s
101 2.597710 5 C s 252 -2.068987 11 N py
267 -2.071903 12 H s 108 1.974117 5 C pz
132 -1.918899 6 N s 199 1.808491 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.915805D-02
MO Center= -1.1D-01, -6.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.629481 9 C s 250 -2.808586 11 N s
159 2.598497 7 N s 132 -2.545737 6 N s
42 2.527821 2 N px 107 2.517928 5 C py
43 -2.372540 2 N py 253 2.290619 11 N pz
134 -2.068639 6 N py 15 -1.902083 1 O px
Vector 70 Occ=0.000000D+00 E=-3.945045D-02
MO Center= -9.9D-02, -5.7D-01, 5.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.913674 2 N px 276 -2.809893 13 H s
41 2.676893 2 N s 105 -2.444810 5 C s
267 2.446889 12 H s 15 -2.410184 1 O px
161 -2.336493 7 N py 198 2.185990 9 C py
43 -1.793731 2 N py 106 -1.782553 5 C px
Vector 71 Occ=0.000000D+00 E=-3.664071D-02
MO Center= 3.5D-01, -1.4D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.063221 5 C s 196 -14.069824 9 C s
159 8.023450 7 N s 41 -7.691317 2 N s
253 -5.484433 11 N pz 108 -5.125530 5 C pz
199 -3.339734 9 C pz 251 3.261464 11 N px
68 3.209294 3 O s 198 3.158690 9 C py
Vector 72 Occ=0.000000D+00 E=-2.960433D-02
MO Center= -3.1D-01, -9.9D-01, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.456492 7 N s 132 -9.329523 6 N s
250 -5.862105 11 N s 41 5.307042 2 N s
44 -5.157787 2 N pz 135 3.574922 6 N pz
14 -3.231937 1 O s 43 -2.469027 2 N py
105 -2.404004 5 C s 162 2.164024 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.052879D-02
MO Center= 1.1D-01, 1.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.405949 2 N s 108 -5.566942 5 C pz
107 5.467628 5 C py 105 -4.740249 5 C s
132 -4.761215 6 N s 252 -4.312242 11 N py
198 3.879705 9 C py 159 -3.559615 7 N s
44 -3.385432 2 N pz 43 2.820220 2 N py
Vector 74 Occ=0.000000D+00 E=-1.439207D-02
MO Center= -8.0D-01, -1.9D-01, 3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -10.557319 11 N s 41 10.426549 2 N s
108 -9.626818 5 C pz 196 -8.369089 9 C s
132 -7.159917 6 N s 159 7.085141 7 N s
105 6.607349 5 C s 106 5.507328 5 C px
135 5.110234 6 N pz 14 -3.686740 1 O s
Vector 75 Occ=0.000000D+00 E=-4.670926D-03
MO Center= 3.2D-01, 4.6D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.603473 11 N s 132 -11.349368 6 N s
162 5.851557 7 N pz 108 5.547115 5 C pz
105 -5.490542 5 C s 159 5.236396 7 N s
198 4.623888 9 C py 161 -3.878333 7 N py
196 3.708993 9 C s 266 -3.336485 12 H s
Vector 76 Occ=0.000000D+00 E= 1.153037D-02
MO Center= -4.9D-02, 4.9D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.422373 2 N py 159 8.339693 7 N s
14 7.603450 1 O s 107 -7.094315 5 C py
68 -6.875086 3 O s 42 -6.510369 2 N px
250 -6.261847 11 N s 44 4.775983 2 N pz
106 4.652407 5 C px 108 -4.668066 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.638617D-02
MO Center= -1.4D-01, 3.3D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.646823 6 N s 41 10.695139 2 N s
107 6.225471 5 C py 196 -6.122015 9 C s
159 5.758219 7 N s 105 5.406294 5 C s
84 -3.872992 4 H s 71 3.578567 3 O pz
133 -2.334397 6 N px 16 -1.933532 1 O py
Vector 78 Occ=0.000000D+00 E= 2.985655D-02
MO Center= 1.7D-03, 5.0D-01, -7.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 22.488010 9 C s 132 22.191339 6 N s
41 -16.600241 2 N s 105 -16.439079 5 C s
108 16.326615 5 C pz 159 -16.288116 7 N s
107 -7.882873 5 C py 135 -5.929931 6 N pz
106 -5.455645 5 C px 250 4.664906 11 N s
Vector 79 Occ=0.000000D+00 E= 3.822580D-02
MO Center= 6.7D-01, 6.4D-01, -1.9D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.111769 6 N s 159 -11.567148 7 N s
41 -4.637926 2 N s 106 -4.339359 5 C px
196 3.709407 9 C s 135 -2.913100 6 N pz
108 2.645332 5 C pz 162 -2.640461 7 N pz
199 2.286582 9 C pz 68 2.267045 3 O s
Vector 80 Occ=0.000000D+00 E= 4.277827D-02
MO Center= 6.4D-02, 4.0D-01, -2.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.502424 2 N py 134 5.244365 6 N py
266 4.483460 12 H s 252 4.094457 11 N py
107 -3.785041 5 C py 14 3.511957 1 O s
250 -3.350875 11 N s 161 -2.686979 7 N py
192 -2.429741 9 C s 105 2.197194 5 C s
Vector 81 Occ=0.000000D+00 E= 5.697686D-02
MO Center= 4.8D-03, -2.1D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.987089 7 N s 132 30.921774 6 N s
41 22.708782 2 N s 135 -9.525353 6 N pz
196 -9.315486 9 C s 108 -9.150580 5 C pz
162 -8.715267 7 N pz 14 -8.162187 1 O s
68 -5.999539 3 O s 44 5.718772 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.545333D-02
MO Center= 6.2D-01, 9.9D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.333220 2 N s 223 -7.658453 10 O s
134 4.988704 6 N py 162 -4.678807 7 N pz
196 -4.635014 9 C s 43 4.561476 2 N py
105 4.455845 5 C s 68 -4.143096 3 O s
160 3.329732 7 N px 108 -3.282133 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.274318D-02
MO Center= 2.6D-01, 9.4D-01, -8.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.505222 7 N s 132 -16.944529 6 N s
161 -13.534560 7 N py 250 -9.938507 11 N s
252 -8.480033 11 N py 43 6.246279 2 N py
107 -5.132482 5 C py 162 4.945912 7 N pz
44 -4.913142 2 N pz 175 4.784345 8 H s
Vector 84 Occ=0.000000D+00 E= 8.754699D-02
MO Center= 6.7D-01, 4.4D-01, -7.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 47.843610 7 N s 132 -40.714160 6 N s
135 15.692280 6 N pz 162 13.906630 7 N pz
134 -12.069339 6 N py 14 -9.746848 1 O s
43 -9.470671 2 N py 42 8.393372 2 N px
160 -7.916810 7 N px 68 7.200500 3 O s
Vector 85 Occ=0.000000D+00 E= 8.861666D-02
MO Center= 1.2D+00, 7.3D-01, -2.3D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 32.906504 5 C s 196 -31.535188 9 C s
132 -23.048159 6 N s 159 20.244330 7 N s
108 -14.192299 5 C pz 199 -13.078725 9 C pz
106 7.193639 5 C px 14 6.746441 1 O s
197 6.296105 9 C px 107 5.546548 5 C py
Vector 86 Occ=0.000000D+00 E= 9.483948D-02
MO Center= 5.8D-01, 7.2D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.005006 11 N py 266 5.307192 12 H s
159 -5.124930 7 N s 198 4.615493 9 C py
250 3.245891 11 N s 267 3.158677 12 H s
14 -2.931994 1 O s 105 -2.688924 5 C s
107 -2.529809 5 C py 41 2.275123 2 N s
Vector 87 Occ=0.000000D+00 E= 1.154401D-01
MO Center= 8.3D-02, 1.4D-01, -5.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -15.237566 7 N s 132 14.587105 6 N s
68 9.953666 3 O s 196 8.962620 9 C s
41 -8.035844 2 N s 105 -6.549659 5 C s
44 -5.898459 2 N pz 108 5.802443 5 C pz
135 -5.333466 6 N pz 162 -4.321212 7 N pz
Vector 88 Occ=0.000000D+00 E= 1.182580D-01
MO Center= -2.1D-01, -8.7D-01, 6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 23.457061 2 N s 159 17.086355 7 N s
132 -16.519770 6 N s 14 -13.589131 1 O s
68 -12.599928 3 O s 196 -12.303490 9 C s
108 -9.116204 5 C pz 105 6.745138 5 C s
44 6.110728 2 N pz 107 5.976454 5 C py
Vector 89 Occ=0.000000D+00 E= 1.537887D-01
MO Center= 6.1D-02, 4.6D-03, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.297506 1 O s 159 -9.783578 7 N s
196 9.018285 9 C s 68 -8.459036 3 O s
132 7.205545 6 N s 105 -6.564806 5 C s
43 6.503364 2 N py 223 -6.304755 10 O s
42 -4.598366 2 N px 108 4.530220 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.720022D-01
MO Center= -3.5D-01, -1.2D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.020758 7 N s 132 -38.441549 6 N s
68 -15.530280 3 O s 135 13.036678 6 N pz
196 -11.579461 9 C s 14 10.721333 1 O s
162 9.116056 7 N pz 105 8.539275 5 C s
43 8.204425 2 N py 108 -6.160850 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.051864D-01
MO Center= -5.3D-01, -1.2D+00, 1.7D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.671704 7 N s 132 12.480178 6 N s
14 -7.442632 1 O s 43 -7.046429 2 N py
68 6.154365 3 O s 42 4.597919 2 N px
135 -4.132097 6 N pz 276 -3.917808 13 H s
162 -3.287048 7 N pz 16 -3.182148 1 O py
Vector 92 Occ=0.000000D+00 E= 2.163706D-01
MO Center= -6.3D-01, -1.2D+00, 1.5D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.164212 7 N s 132 -13.210636 6 N s
41 12.621613 2 N s 196 -8.966537 9 C s
108 -7.247944 5 C pz 135 6.255920 6 N pz
44 6.006983 2 N pz 105 6.018811 5 C s
43 -5.519350 2 N py 14 -5.485705 1 O s
Vector 93 Occ=0.000000D+00 E= 2.393455D-01
MO Center= -4.4D-02, -1.6D-01, 3.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.935604 6 N s 159 -12.074948 7 N s
68 10.774125 3 O s 14 -9.794354 1 O s
43 -7.296215 2 N py 42 6.840653 2 N px
41 -4.981505 2 N s 106 -4.362096 5 C px
108 4.051452 5 C pz 135 -3.992455 6 N pz
Vector 94 Occ=0.000000D+00 E= 2.518150D-01
MO Center= 1.2D-01, -6.2D-01, -7.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.061808 11 N s 105 -8.071433 5 C s
196 6.408651 9 C s 159 -6.271592 7 N s
252 -5.606401 11 N py 266 -5.623631 12 H s
14 5.174915 1 O s 253 4.938575 11 N pz
103 4.652086 5 C py 108 4.432552 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.719907D-01
MO Center= 1.8D-02, 5.7D-01, -2.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.158537 6 N s 159 -11.565684 7 N s
250 7.475488 11 N s 135 -6.389419 6 N pz
14 5.892762 1 O s 41 -5.686772 2 N s
42 -4.907168 2 N px 175 -4.674746 8 H s
162 -4.174952 7 N pz 44 3.753013 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.738014D-01
MO Center= 5.2D-01, 1.1D-01, -7.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.059696 7 N s 101 2.925436 5 C s
132 -2.892977 6 N s 196 2.765444 9 C s
276 -2.459510 13 H s 43 -2.176807 2 N py
84 -1.894734 4 H s 266 1.852340 12 H s
253 1.805178 11 N pz 198 -1.570708 9 C py
Vector 97 Occ=0.000000D+00 E= 2.775762D-01
MO Center= -1.4D-01, 1.2D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.834361 3 O s 14 -4.369774 1 O s
250 -4.031866 11 N s 43 -3.501796 2 N py
42 3.443204 2 N px 101 2.643530 5 C s
266 1.821016 12 H s 196 1.752927 9 C s
16 -1.491927 1 O py 132 -1.406799 6 N s
Vector 98 Occ=0.000000D+00 E= 2.866731D-01
MO Center= 4.2D-01, 5.1D-01, -7.9D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.254379 11 N s 161 -7.692456 7 N py
175 7.498316 8 H s 266 -6.535895 12 H s
105 -5.755738 5 C s 159 -4.566460 7 N s
104 3.539965 5 C pz 252 -3.527340 11 N py
246 3.473479 11 N s 108 3.187938 5 C pz
Vector 99 Occ=0.000000D+00 E= 3.005972D-01
MO Center= 3.9D-01, -1.6D-01, -4.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.768337 1 O s 43 5.036122 2 N py
68 -4.698784 3 O s 42 -4.667722 2 N px
105 4.002632 5 C s 196 -2.957474 9 C s
175 -2.628513 8 H s 44 2.383684 2 N pz
161 2.086635 7 N py 106 1.884094 5 C px
Vector 100 Occ=0.000000D+00 E= 3.176272D-01
MO Center= 1.3D-01, 8.2D-02, -9.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.316160 2 N s 101 -6.282274 5 C s
104 -5.767886 5 C pz 266 -4.478612 12 H s
108 -4.341888 5 C pz 252 -4.028799 11 N py
37 3.956508 2 N s 192 3.604534 9 C s
250 -3.464159 11 N s 134 -3.434143 6 N py
Vector 101 Occ=0.000000D+00 E= 3.292996D-01
MO Center= 2.0D-01, 3.0D-01, -3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.979983 7 N s 105 -8.384771 5 C s
132 -5.689756 6 N s 196 5.589794 9 C s
135 4.808630 6 N pz 250 -3.902008 11 N s
107 -3.400880 5 C py 134 -3.393958 6 N py
198 -2.791044 9 C py 128 2.262206 6 N s
Vector 102 Occ=0.000000D+00 E= 3.408742D-01
MO Center= 2.4D-01, 1.3D+00, -9.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.296777 7 N s 162 1.719845 7 N pz
134 -1.482871 6 N py 41 1.434746 2 N s
132 -1.417977 6 N s 105 -1.044751 5 C s
135 1.049692 6 N pz 250 -0.982550 11 N s
128 0.924210 6 N s 104 -0.872521 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.537698D-01
MO Center= 9.8D-03, -2.1D-02, 3.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.616225 5 C s 159 -6.846678 7 N s
250 6.693185 11 N s 194 5.199246 9 C py
68 -4.125217 3 O s 132 3.841392 6 N s
103 -3.346502 5 C py 37 -3.041550 2 N s
253 -3.004870 11 N pz 40 2.934035 2 N pz
Vector 104 Occ=0.000000D+00 E= 3.658891D-01
MO Center= -1.2D-01, -2.6D-01, 4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.345295 1 O s 43 5.908731 2 N py
41 -5.590222 2 N s 250 5.605378 11 N s
132 -4.271004 6 N s 195 -3.890146 9 C pz
105 -3.270678 5 C s 159 3.155318 7 N s
252 3.151720 11 N py 107 -2.838371 5 C py
Vector 105 Occ=0.000000D+00 E= 3.744890D-01
MO Center= 7.0D-02, 4.9D-04, 2.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.431379 2 N s 196 -7.494516 9 C s
68 -6.548183 3 O s 14 -6.469138 1 O s
104 5.021391 5 C pz 192 4.657412 9 C s
105 4.468188 5 C s 108 -4.326629 5 C pz
102 -3.360899 5 C px 44 3.122643 2 N pz
Vector 106 Occ=0.000000D+00 E= 3.817307D-01
MO Center= -1.4D-01, 6.7D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.616687 5 C s 105 4.175360 5 C s
250 -3.610642 11 N s 103 -3.516192 5 C py
107 -3.515317 5 C py 68 -3.428173 3 O s
162 3.287139 7 N pz 44 2.888849 2 N pz
128 2.824937 6 N s 253 -2.434677 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.159164D-01
MO Center= 8.9D-03, -2.0D-02, -2.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 15.515214 5 C s 196 -11.316630 9 C s
101 10.055517 5 C s 108 -8.816582 5 C pz
250 -7.859560 11 N s 132 -7.176415 6 N s
223 5.685125 10 O s 246 -4.749985 11 N s
44 4.703637 2 N pz 195 4.331042 9 C pz
Vector 108 Occ=0.000000D+00 E= 4.231748D-01
MO Center= 1.1D-01, 2.1D-01, -4.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 10.146087 5 C s 196 -6.983603 9 C s
41 -6.210663 2 N s 159 4.757234 7 N s
101 4.650063 5 C s 108 -3.997364 5 C pz
44 3.702059 2 N pz 175 -2.962735 8 H s
132 -2.866636 6 N s 14 2.821665 1 O s
Vector 109 Occ=0.000000D+00 E= 4.333174D-01
MO Center= -4.2D-02, 1.9D-01, 3.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.813867 2 N s 252 -7.214265 11 N py
161 -6.406720 7 N py 101 5.877658 5 C s
134 5.713330 6 N py 159 -5.694904 7 N s
250 -5.581818 11 N s 68 -5.370466 3 O s
107 4.850238 5 C py 175 4.866901 8 H s
Vector 110 Occ=0.000000D+00 E= 4.494458D-01
MO Center= -1.5D-01, 5.7D-01, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.117284 2 N py 159 -5.036769 7 N s
41 4.801907 2 N s 135 -3.832867 6 N pz
132 3.768905 6 N s 42 -3.552712 2 N px
68 -3.494415 3 O s 101 -3.443659 5 C s
192 -3.414241 9 C s 223 3.232772 10 O s
Vector 111 Occ=0.000000D+00 E= 4.597970D-01
MO Center= -1.9D-01, 4.8D-02, 8.6D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.076756 9 C s 223 -5.938259 10 O s
105 -5.653445 5 C s 192 5.078438 9 C s
108 4.417240 5 C pz 68 3.913100 3 O s
43 -3.820783 2 N py 195 -3.698510 9 C pz
101 3.158479 5 C s 41 -2.805912 2 N s
Vector 112 Occ=0.000000D+00 E= 4.799432D-01
MO Center= 4.0D-01, -4.4D-01, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.926359 9 C s 101 6.780461 5 C s
250 -6.374926 11 N s 223 -6.342700 10 O s
196 5.761331 9 C s 252 -4.220926 11 N py
103 3.644190 5 C py 219 -3.573771 10 O s
195 -3.097836 9 C pz 248 -3.047713 11 N py
Vector 113 Occ=0.000000D+00 E= 4.852920D-01
MO Center= 2.6D-02, 1.2D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -4.636780 6 N s 41 4.488997 2 N s
159 3.784295 7 N s 196 -3.334561 9 C s
253 -2.310418 11 N pz 108 -2.081059 5 C pz
133 -1.751362 6 N px 135 1.662435 6 N pz
38 -1.620486 2 N px 105 1.540880 5 C s
Vector 114 Occ=0.000000D+00 E= 4.949315D-01
MO Center= 5.3D-02, -1.8D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.334963 6 N s 159 -17.641255 7 N s
41 -11.383657 2 N s 135 -7.522524 6 N pz
196 6.460443 9 C s 103 -5.681791 5 C py
108 4.963475 5 C pz 162 -4.797256 7 N pz
133 3.417484 6 N px 134 3.374877 6 N py
Vector 115 Occ=0.000000D+00 E= 5.117353D-01
MO Center= -7.6D-01, -1.6D-01, 1.4D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.391755 7 N s 132 -16.163877 6 N s
105 7.898978 5 C s 196 -6.113586 9 C s
135 4.894787 6 N pz 101 4.653068 5 C s
41 -4.417332 2 N s 128 -3.437805 6 N s
161 -3.443283 7 N py 68 -2.940058 3 O s
Vector 116 Occ=0.000000D+00 E= 5.195640D-01
MO Center= -1.5D-01, 8.6D-01, -3.6D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.698728 6 N s 159 -16.069335 7 N s
223 -7.423239 10 O s 162 -5.693291 7 N pz
250 4.900655 11 N s 195 -4.844556 9 C pz
135 -4.819558 6 N pz 105 -4.452792 5 C s
134 4.010870 6 N py 41 3.990502 2 N s
Vector 117 Occ=0.000000D+00 E= 5.348346D-01
MO Center= 2.8D-01, 3.1D-02, -5.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.808576 7 N s 132 -10.683471 6 N s
192 -8.781882 9 C s 196 -7.536930 9 C s
250 7.167545 11 N s 41 -7.009005 2 N s
105 3.933275 5 C s 161 -3.812965 7 N py
157 -3.645380 7 N py 248 3.230952 11 N py
Vector 118 Occ=0.000000D+00 E= 5.493776D-01
MO Center= 3.1D-01, 2.0D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.557914 7 N s 132 5.435980 6 N s
135 -2.142423 6 N pz 162 -2.092450 7 N pz
223 -2.082226 10 O s 134 1.988767 6 N py
68 1.496319 3 O s 160 1.335035 7 N px
247 -1.307300 11 N px 67 -1.232213 3 O pz
Vector 119 Occ=0.000000D+00 E= 5.640031D-01
MO Center= -2.3D-02, -1.0D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.418160 7 N s 132 -5.618119 6 N s
196 -2.923821 9 C s 194 -2.224596 9 C py
135 2.148174 6 N pz 108 -1.707335 5 C pz
249 1.508915 11 N pz 248 1.436886 11 N py
67 1.376013 3 O pz 156 1.364063 7 N px
Vector 120 Occ=0.000000D+00 E= 5.903290D-01
MO Center= -1.3D-02, 1.2D-02, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.359029 7 N s 132 -10.883094 6 N s
41 -9.056815 2 N s 250 5.446096 11 N s
155 -5.319130 7 N s 68 3.658927 3 O s
162 3.666944 7 N pz 246 -3.318435 11 N s
108 3.263005 5 C pz 130 3.148286 6 N py
Vector 121 Occ=0.000000D+00 E= 5.983507D-01
MO Center= -5.6D-01, -7.0D-01, 9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.773431 7 N s 132 -3.735732 6 N s
37 -2.802674 2 N s 101 2.182794 5 C s
155 -1.977443 7 N s 68 -1.721585 3 O s
161 -1.721596 7 N py 252 -1.666120 11 N py
196 -1.627649 9 C s 71 -1.426126 3 O pz
Vector 122 Occ=0.000000D+00 E= 6.286016D-01
MO Center= 9.8D-02, -5.8D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.505557 6 N s 159 -6.071175 7 N s
43 5.792416 2 N py 104 -5.487538 5 C pz
14 4.945964 1 O s 105 -4.842633 5 C s
196 4.768101 9 C s 250 -4.733990 11 N s
101 -4.086920 5 C s 41 3.867184 2 N s
Vector 123 Occ=0.000000D+00 E= 6.423744D-01
MO Center= 9.1D-02, 1.6D-01, 2.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.816259 6 N s 250 -4.940017 11 N s
161 -4.499594 7 N py 155 -4.050728 7 N s
252 -3.943587 11 N py 175 3.506764 8 H s
266 -2.877543 12 H s 64 -2.795097 3 O s
68 -2.654494 3 O s 10 2.473517 1 O s
Vector 124 Occ=0.000000D+00 E= 6.503058D-01
MO Center= -1.1D-01, 2.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.226565 6 N s 159 -18.947399 7 N s
196 9.806852 9 C s 105 -8.528136 5 C s
192 6.027581 9 C s 246 -4.973714 11 N s
103 -4.549297 5 C py 108 4.227191 5 C pz
162 -4.230786 7 N pz 135 -4.054232 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.798563D-01
MO Center= -4.1D-01, -7.0D-01, 7.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.585211 3 O s 41 4.489599 2 N s
132 -4.091048 6 N s 107 3.423005 5 C py
103 3.186176 5 C py 38 2.935973 2 N px
196 -2.922817 9 C s 155 2.794626 7 N s
250 2.776285 11 N s 192 -2.759717 9 C s
Vector 126 Occ=0.000000D+00 E= 6.891266D-01
MO Center= 4.5D-01, 1.6D-01, -6.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.858001 1 O s 195 -3.841965 9 C pz
250 3.841771 11 N s 155 3.427036 7 N s
252 2.758419 11 N py 196 -2.586868 9 C s
223 -2.389110 10 O s 246 2.200221 11 N s
248 2.185010 11 N py 192 -2.144528 9 C s
Vector 127 Occ=0.000000D+00 E= 6.972102D-01
MO Center= -3.4D-01, -1.1D+00, 8.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 -6.167371 2 N s 14 5.667885 1 O s
107 -3.657847 5 C py 43 3.632061 2 N py
103 -3.469876 5 C py 64 -3.223739 3 O s
196 2.877455 9 C s 108 2.818494 5 C pz
39 2.786637 2 N py 68 -2.734602 3 O s
Vector 128 Occ=0.000000D+00 E= 7.017307D-01
MO Center= 2.5D-01, 3.2D-01, -5.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.959005 5 C s 132 -7.359549 6 N s
159 7.157075 7 N s 246 -6.467910 11 N s
195 3.415332 9 C pz 223 3.372065 10 O s
196 3.004182 9 C s 175 -2.879187 8 H s
14 -2.674490 1 O s 128 -2.637715 6 N s
Vector 129 Occ=0.000000D+00 E= 7.169949D-01
MO Center= 1.9D-01, 4.4D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.505515 7 N s 132 -11.333165 6 N s
196 -9.781328 9 C s 105 6.871330 5 C s
161 -6.895641 7 N py 41 5.176893 2 N s
108 -5.099622 5 C pz 101 5.046446 5 C s
250 -4.609705 11 N s 37 -4.342501 2 N s
Vector 130 Occ=0.000000D+00 E= 7.242518D-01
MO Center= -1.0D+00, -1.8D-01, 1.3D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.785851 6 N s 41 5.131686 2 N s
108 -4.884808 5 C pz 159 -4.689550 7 N s
196 -4.583478 9 C s 192 -3.657789 9 C s
37 -3.085454 2 N s 106 3.059025 5 C px
68 -3.021344 3 O s 250 -2.966902 11 N s
Vector 131 Occ=0.000000D+00 E= 7.427366D-01
MO Center= -8.7D-02, -6.9D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.257488 1 O s 196 -5.090989 9 C s
68 -4.503011 3 O s 192 -3.778888 9 C s
39 3.714594 2 N py 43 3.516240 2 N py
105 3.482433 5 C s 250 3.354004 11 N s
155 2.907288 7 N s 101 -2.847395 5 C s
Vector 132 Occ=0.000000D+00 E= 7.697894D-01
MO Center= -1.8D-01, -3.9D-01, 6.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.490081 7 N s 132 -8.047840 6 N s
101 6.923270 5 C s 135 4.811604 6 N pz
134 -4.189724 6 N py 246 -3.876684 11 N s
68 -3.398401 3 O s 38 -3.060347 2 N px
162 3.008411 7 N pz 196 2.448686 9 C s
Vector 133 Occ=0.000000D+00 E= 7.857800D-01
MO Center= 7.4D-02, -4.7D-02, -8.2D-05, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.546524 6 N s 159 -15.318577 7 N s
192 5.555640 9 C s 101 -4.812397 5 C s
135 -4.744837 6 N pz 68 4.503563 3 O s
14 -4.216702 1 O s 162 -3.505179 7 N pz
43 -3.167105 2 N py 38 2.731528 2 N px
Vector 134 Occ=0.000000D+00 E= 7.958607D-01
MO Center= -4.9D-01, -2.0D-01, 7.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.412739 6 N s 159 -10.117846 7 N s
101 6.167779 5 C s 68 -4.593243 3 O s
44 4.472591 2 N pz 246 -4.334689 11 N s
161 3.984805 7 N py 42 -2.987195 2 N px
155 2.970790 7 N s 37 -2.679117 2 N s
Vector 135 Occ=0.000000D+00 E= 8.132799D-01
MO Center= 5.4D-01, 2.4D-01, -1.2D+00, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.346445 3 O s 132 4.811317 6 N s
159 -4.202732 7 N s 41 -4.028273 2 N s
37 -2.835789 2 N s 42 2.361820 2 N px
44 -2.028536 2 N pz 250 -1.964915 11 N s
196 1.874104 9 C s 220 1.713517 10 O px
Vector 136 Occ=0.000000D+00 E= 8.156649D-01
MO Center= 5.7D-01, 2.3D-01, -7.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.602521 1 O s 37 -5.231240 2 N s
132 5.111871 6 N s 159 -5.020585 7 N s
192 -4.526137 9 C s 41 -3.813616 2 N s
101 3.134384 5 C s 43 2.435723 2 N py
103 -2.363927 5 C py 105 -2.175528 5 C s
Vector 137 Occ=0.000000D+00 E= 8.249757D-01
MO Center= 1.2D+00, 5.5D-01, -2.4D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.565736 9 C s 105 8.067490 5 C s
196 -6.619628 9 C s 223 -5.828218 10 O s
159 5.220683 7 N s 219 -4.887377 10 O s
132 -4.757049 6 N s 199 -4.383958 9 C pz
104 -4.229781 5 C pz 108 -4.202385 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.454339D-01
MO Center= 8.2D-01, 4.7D-01, -1.6D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.438860 5 C s 246 -3.544264 11 N s
196 -3.459033 9 C s 198 2.873276 9 C py
101 2.836717 5 C s 103 -2.401647 5 C py
192 2.336223 9 C s 108 -2.281107 5 C pz
132 -2.038074 6 N s 221 1.971035 10 O py
Vector 139 Occ=0.000000D+00 E= 8.625184D-01
MO Center= 1.8D-01, 5.6D-01, -3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.472338 7 N s 132 -3.453518 6 N s
14 -1.892064 1 O s 135 1.734989 6 N pz
134 -1.681149 6 N py 162 1.355379 7 N pz
43 -1.264661 2 N py 41 1.174609 2 N s
102 -1.015448 5 C px 37 0.987325 2 N s
Vector 140 Occ=0.000000D+00 E= 9.003260D-01
MO Center= 1.1D-01, 4.3D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.757677 6 N s 159 -9.333194 7 N s
105 -7.108814 5 C s 196 6.385877 9 C s
155 6.260317 7 N s 128 -5.882021 6 N s
103 5.793475 5 C py 250 5.643609 11 N s
246 4.936666 11 N s 192 -4.609685 9 C s
Vector 141 Occ=0.000000D+00 E= 9.140982D-01
MO Center= -1.7D-01, -2.3D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.203026 7 N s 132 11.482951 6 N s
101 5.299398 5 C s 68 4.785004 3 O s
135 -3.959216 6 N pz 162 -3.155061 7 N pz
128 -3.027012 6 N s 246 -2.850046 11 N s
196 2.815122 9 C s 37 -2.554861 2 N s
Vector 142 Occ=0.000000D+00 E= 9.368722D-01
MO Center= 4.6D-02, -2.0D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.154267 5 C s 192 -5.978513 9 C s
249 -5.529685 11 N pz 104 -5.358708 5 C pz
128 -5.058071 6 N s 155 3.741225 7 N s
195 -3.684195 9 C pz 196 3.695996 9 C s
247 3.291841 11 N px 37 3.097242 2 N s
Vector 143 Occ=0.000000D+00 E= 9.582604D-01
MO Center= -2.6D-01, -6.8D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 5.853878 2 N s 159 -5.320990 7 N s
104 -5.203246 5 C pz 246 -4.585290 11 N s
250 -4.457416 11 N s 196 4.021072 9 C s
132 3.685805 6 N s 41 3.598390 2 N s
105 -3.581369 5 C s 192 3.288897 9 C s
Vector 144 Occ=0.000000D+00 E= 9.855568D-01
MO Center= -3.6D-01, -5.6D-01, 9.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.508224 6 N s 159 -4.187502 7 N s
246 -4.179864 11 N s 250 -2.934954 11 N s
132 2.802235 6 N s 155 -2.646061 7 N s
104 -2.450763 5 C pz 10 -2.032157 1 O s
64 -2.017382 3 O s 158 -1.967981 7 N pz
Vector 145 Occ=0.000000D+00 E= 1.002561D+00
MO Center= 2.4D-01, -3.3D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.304775 7 N s 192 -9.408636 9 C s
101 9.215177 5 C s 132 -8.757059 6 N s
249 -6.112740 11 N pz 105 3.662167 5 C s
103 -3.082763 5 C py 162 3.077495 7 N pz
196 -3.088623 9 C s 194 3.016360 9 C py
Vector 146 Occ=0.000000D+00 E= 1.023041D+00
MO Center= 6.6D-03, -2.1D-02, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.675749 7 N s 128 5.567318 6 N s
132 -5.532501 6 N s 158 -4.538293 7 N pz
194 -4.198585 9 C py 192 -3.293619 9 C s
161 -3.110440 7 N py 37 -3.014737 2 N s
101 2.865012 5 C s 156 2.745539 7 N px
Vector 147 Occ=0.000000D+00 E= 1.039074D+00
MO Center= 3.3D-01, 3.4D-01, -6.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.382686 7 N py 252 3.023963 11 N py
175 -2.952281 8 H s 266 2.703693 12 H s
250 2.230498 11 N s 155 1.543569 7 N s
246 1.406698 11 N s 101 -1.388481 5 C s
43 -1.238258 2 N py 132 1.229308 6 N s
Vector 148 Occ=0.000000D+00 E= 1.055122D+00
MO Center= 1.4D-01, 7.2D-01, -6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.472540 6 N s 158 -5.520673 7 N pz
192 -4.630709 9 C s 159 4.488895 7 N s
41 -4.157983 2 N s 156 3.458631 7 N px
68 2.947611 3 O s 194 -2.870542 9 C py
131 -2.540075 6 N pz 132 -2.298458 6 N s
Vector 149 Occ=0.000000D+00 E= 1.074643D+00
MO Center= 1.5D-01, -4.2D-01, -9.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.418806 11 N s 246 5.304929 11 N s
194 4.816924 9 C py 101 4.044345 5 C s
266 -3.609383 12 H s 253 -2.880169 11 N pz
41 -2.510953 2 N s 37 -2.418732 2 N s
192 -2.426263 9 C s 175 2.357510 8 H s
Vector 150 Occ=0.000000D+00 E= 1.083909D+00
MO Center= 1.9D-01, 2.3D-01, -2.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.388277 7 N s 101 4.612524 5 C s
246 -4.620681 11 N s 250 -4.114675 11 N s
155 3.966617 7 N s 132 -3.213075 6 N s
266 3.150856 12 H s 128 -3.086617 6 N s
175 -2.969178 8 H s 105 2.472363 5 C s
Vector 151 Occ=0.000000D+00 E= 1.128051D+00
MO Center= -2.4D-01, -3.3D-01, 6.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.150993 9 C s 41 4.278463 2 N s
248 -4.050398 11 N py 103 3.855472 5 C py
68 -3.478246 3 O s 249 3.415097 11 N pz
101 -3.365646 5 C s 155 3.217523 7 N s
194 -2.867599 9 C py 39 -2.742638 2 N py
Vector 152 Occ=0.000000D+00 E= 1.172656D+00
MO Center= 3.6D-01, 6.6D-01, -8.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.586007 6 N s 159 -5.084829 7 N s
101 3.961181 5 C s 175 -3.907424 8 H s
14 3.337489 1 O s 103 -3.048577 5 C py
249 -3.050915 11 N pz 161 3.018211 7 N py
219 -2.980448 10 O s 41 -2.900833 2 N s
Vector 153 Occ=0.000000D+00 E= 1.177644D+00
MO Center= 5.7D-02, 5.1D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.229169 2 N s 14 -3.369058 1 O s
68 -2.164714 3 O s 43 -1.758481 2 N py
159 1.371673 7 N s 132 -1.341219 6 N s
101 -1.292682 5 C s 64 1.235042 3 O s
196 -1.222713 9 C s 44 1.179064 2 N pz
Vector 154 Occ=0.000000D+00 E= 1.232381D+00
MO Center= -3.3D-01, -9.8D-02, 4.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.297106 3 O s 41 -7.102015 2 N s
132 4.702495 6 N s 159 -3.835106 7 N s
42 3.124916 2 N px 64 -3.098317 3 O s
248 -2.870225 11 N py 250 -2.879279 11 N s
194 -2.590235 9 C py 44 -2.211890 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.241937D+00
MO Center= -1.1D-01, -5.7D-01, 5.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.499391 2 N s 14 -9.661884 1 O s
68 -3.931830 3 O s 10 3.695732 1 O s
132 -3.350141 6 N s 43 -3.075628 2 N py
159 2.976592 7 N s 108 -2.881043 5 C pz
64 2.655402 3 O s 196 -2.658011 9 C s
Vector 156 Occ=0.000000D+00 E= 1.265451D+00
MO Center= 2.9D-01, 4.6D-01, -7.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.184393 2 N s 159 3.484982 7 N s
196 -3.335393 9 C s 250 -3.136193 11 N s
157 -3.109782 7 N py 132 -3.088838 6 N s
14 -2.970920 1 O s 161 -2.971464 7 N py
192 -2.971359 9 C s 175 2.514600 8 H s
Vector 157 Occ=0.000000D+00 E= 1.278855D+00
MO Center= -2.6D-02, -2.8D-01, 2.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.440793 1 O s 192 -7.616981 9 C s
43 6.771798 2 N py 68 -6.026676 3 O s
41 -5.404191 2 N s 101 -4.780640 5 C s
42 -4.086054 2 N px 155 4.097685 7 N s
248 3.649654 11 N py 157 -3.324378 7 N py
Vector 158 Occ=0.000000D+00 E= 1.309585D+00
MO Center= 2.4D-01, 7.9D-01, -7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.776961 7 N s 196 -5.759919 9 C s
132 -4.924452 6 N s 105 4.881389 5 C s
175 -3.635266 8 H s 246 3.557335 11 N s
157 3.351772 7 N py 161 3.272591 7 N py
135 3.017641 6 N pz 155 -2.988515 7 N s
Vector 159 Occ=0.000000D+00 E= 1.318236D+00
MO Center= -1.2D-01, -5.4D-01, 3.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.925301 9 C s 68 -5.622191 3 O s
41 5.206406 2 N s 246 -4.031275 11 N s
37 3.440470 2 N s 248 -3.043677 11 N py
219 -2.915222 10 O s 250 -2.254903 11 N s
252 -1.950662 11 N py 159 1.790882 7 N s
Vector 160 Occ=0.000000D+00 E= 1.324555D+00
MO Center= -4.4D-01, -4.0D-01, 7.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.102575 2 N s 68 -6.390410 3 O s
132 -3.978160 6 N s 159 3.390429 7 N s
192 2.807015 9 C s 219 -2.662625 10 O s
64 2.383652 3 O s 104 -2.252204 5 C pz
108 -2.211930 5 C pz 43 2.121636 2 N py
Vector 161 Occ=0.000000D+00 E= 1.358218D+00
MO Center= 9.6D-02, -1.7D-01, -2.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 12.044917 2 N s 101 -10.100289 5 C s
104 -8.416587 5 C pz 192 7.270136 9 C s
103 6.038543 5 C py 219 -5.714127 10 O s
40 -5.647401 2 N pz 105 -4.854833 5 C s
39 4.109238 2 N py 41 3.934283 2 N s
Vector 162 Occ=0.000000D+00 E= 1.366366D+00
MO Center= -1.1D-01, -2.1D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.885509 3 O s 101 -5.754522 5 C s
37 5.473180 2 N s 104 -5.152366 5 C pz
39 3.978430 2 N py 105 -3.726916 5 C s
196 3.373658 9 C s 102 3.284037 5 C px
159 -2.966241 7 N s 44 -2.743512 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393220D+00
MO Center= 4.0D-01, -1.9D-01, -5.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.737521 1 O s 68 -7.769304 3 O s
132 -7.316852 6 N s 43 5.976357 2 N py
159 5.843471 7 N s 101 5.358004 5 C s
219 5.206647 10 O s 195 5.112512 9 C pz
105 4.597756 5 C s 248 -4.570459 11 N py
Vector 164 Occ=0.000000D+00 E= 1.399030D+00
MO Center= -4.9D-03, 3.6D-01, -2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.874528 5 C s 128 -7.117609 6 N s
192 4.949097 9 C s 219 -4.205479 10 O s
158 3.620816 7 N pz 157 -3.432542 7 N py
195 -2.882493 9 C pz 174 2.719515 8 H s
37 -2.559771 2 N s 223 -2.385469 10 O s
Vector 165 Occ=0.000000D+00 E= 1.447025D+00
MO Center= -2.8D-01, -6.5D-01, 7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.238787 5 C s 246 -5.476138 11 N s
103 -4.665125 5 C py 40 3.438610 2 N pz
249 -3.411352 11 N pz 38 -3.178346 2 N px
250 -3.065283 11 N s 37 -2.755831 2 N s
102 2.680620 5 C px 10 2.565077 1 O s
Vector 166 Occ=0.000000D+00 E= 1.476560D+00
MO Center= -2.8D-01, -3.6D-02, 4.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.285181 5 C s 128 -7.478815 6 N s
37 -5.356548 2 N s 155 3.861228 7 N s
41 -3.001752 2 N s 131 2.829628 6 N pz
132 -2.570528 6 N s 40 2.014098 2 N pz
252 -1.996592 11 N py 266 -1.905829 12 H s
Vector 167 Occ=0.000000D+00 E= 1.503880D+00
MO Center= 3.7D-01, 5.9D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.765725 6 N s 101 -5.392283 5 C s
155 -4.361473 7 N s 105 -3.214549 5 C s
246 -3.056565 11 N s 196 3.012925 9 C s
37 2.817573 2 N s 131 -2.420780 6 N pz
41 -2.379482 2 N s 219 -2.362972 10 O s
Vector 168 Occ=0.000000D+00 E= 1.544704D+00
MO Center= 1.8D-01, -2.2D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.108400 5 C s 37 6.753472 2 N s
41 5.568333 2 N s 265 -4.221787 12 H s
246 4.057568 11 N s 155 3.953514 7 N s
250 -3.858925 11 N s 159 -3.628382 7 N s
195 3.218236 9 C pz 248 -3.179418 11 N py
Vector 169 Occ=0.000000D+00 E= 1.597025D+00
MO Center= -1.6D-01, -1.4D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.926975 5 C s 246 -7.671977 11 N s
192 6.379544 9 C s 132 -4.812745 6 N s
159 4.318553 7 N s 128 -4.280123 6 N s
248 -3.149997 11 N py 103 2.987263 5 C py
250 -2.967599 11 N s 105 2.918859 5 C s
Vector 170 Occ=0.000000D+00 E= 1.619029D+00
MO Center= -3.6D-01, -3.1D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.411969 5 C s 128 -4.257301 6 N s
132 -3.990043 6 N s 103 3.323408 5 C py
159 3.127296 7 N s 130 2.476027 6 N py
192 1.950004 9 C s 14 1.731347 1 O s
248 -1.719038 11 N py 252 -1.720759 11 N py
Vector 171 Occ=0.000000D+00 E= 1.628214D+00
MO Center= 6.0D-01, 5.1D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.090340 7 N s 192 -11.225965 9 C s
246 10.792255 11 N s 128 -9.213415 6 N s
195 -7.139621 9 C pz 132 -6.810777 6 N s
103 6.133588 5 C py 250 4.674705 11 N s
159 4.319158 7 N s 193 3.962624 9 C px
Vector 172 Occ=0.000000D+00 E= 1.662736D+00
MO Center= 1.9D-01, -1.4D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.328680 11 N s 159 7.463354 7 N s
132 -7.365309 6 N s 192 -4.636508 9 C s
155 -3.760028 7 N s 101 -3.551389 5 C s
161 -3.087701 7 N py 265 -2.966463 12 H s
105 -2.934537 5 C s 162 2.581277 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.695072D+00
MO Center= -3.1D-01, 2.6D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.393673 7 N s 132 -15.400206 6 N s
155 -11.795979 7 N s 128 10.696049 6 N s
135 5.570219 6 N pz 246 5.546586 11 N s
196 -5.291885 9 C s 131 -5.024680 6 N pz
158 -4.615702 7 N pz 162 4.316634 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738356D+00
MO Center= -1.7D-01, 5.7D-01, 2.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.794173 11 N s 174 4.214408 8 H s
155 -3.994473 7 N s 196 -3.193451 9 C s
161 -3.162426 7 N py 195 -3.091771 9 C pz
157 -3.046205 7 N py 192 -3.000596 9 C s
101 -2.898897 5 C s 83 -2.679868 4 H s
Vector 175 Occ=0.000000D+00 E= 1.761056D+00
MO Center= -5.3D-03, -3.7D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.231350 2 N s 101 -3.664380 5 C s
132 2.305790 6 N s 39 1.706401 2 N py
250 -1.705516 11 N s 10 -1.688185 1 O s
104 -1.678952 5 C pz 192 1.674825 9 C s
64 -1.606136 3 O s 44 -1.566090 2 N pz
Vector 176 Occ=0.000000D+00 E= 1.786819D+00
MO Center= 6.1D-01, 4.4D-02, -9.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 3.098096 13 H s 10 -2.781151 1 O s
192 2.566373 9 C s 155 -1.942083 7 N s
159 1.693156 7 N s 11 1.658242 1 O px
37 1.637256 2 N s 207 1.576707 9 C d 0
101 -1.494676 5 C s 246 -1.256034 11 N s
Vector 177 Occ=0.000000D+00 E= 1.804406D+00
MO Center= -1.4D-01, -2.6D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.460500 7 N s 128 6.214409 6 N s
155 -4.786811 7 N s 132 -4.691974 6 N s
275 3.379280 13 H s 131 -3.166042 6 N pz
68 -2.852829 3 O s 158 -2.732556 7 N pz
37 -2.571076 2 N s 64 2.499412 3 O s
Vector 178 Occ=0.000000D+00 E= 1.866075D+00
MO Center= 8.6D-04, 2.4D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.428746 6 N s 250 4.221555 11 N s
83 3.983146 4 H s 41 -3.842780 2 N s
64 -3.823498 3 O s 195 -3.663911 9 C pz
219 -3.577011 10 O s 159 -3.538244 7 N s
108 3.418904 5 C pz 105 -3.397104 5 C s
Vector 179 Occ=0.000000D+00 E= 1.911924D+00
MO Center= -1.2D-01, -2.5D-01, 3.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.475394 5 C s 250 -4.917108 11 N s
37 -4.540710 2 N s 159 4.087328 7 N s
265 -4.099927 12 H s 103 -3.631463 5 C py
105 3.590254 5 C s 10 3.542970 1 O s
40 2.780028 2 N pz 275 -2.733992 13 H s
Vector 180 Occ=0.000000D+00 E= 1.949958D+00
MO Center= -4.5D-01, -7.5D-01, 1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.146581 4 H s 128 -4.129536 6 N s
275 3.598287 13 H s 64 -3.558208 3 O s
10 -3.051130 1 O s 101 2.661987 5 C s
155 2.534762 7 N s 104 -2.364463 5 C pz
67 -2.203781 3 O pz 37 1.922858 2 N s
Vector 181 Occ=0.000000D+00 E= 2.009362D+00
MO Center= -2.2D-01, -1.7D+00, 1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.601216 1 O s 39 5.616220 2 N py
37 -4.433899 2 N s 41 4.310056 2 N s
12 3.107243 1 O py 103 -2.858017 5 C py
128 2.805512 6 N s 38 -2.691037 2 N px
159 2.520204 7 N s 11 -2.261277 1 O px
Vector 182 Occ=0.000000D+00 E= 2.047251D+00
MO Center= -1.1D+00, -5.0D-01, 1.6D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.521512 3 O s 37 -6.475739 2 N s
41 6.461949 2 N s 38 3.978396 2 N px
40 -3.792099 2 N pz 65 3.466284 3 O px
103 2.906192 5 C py 39 -2.589360 2 N py
128 -2.579263 6 N s 246 2.582226 11 N s
Vector 183 Occ=0.000000D+00 E= 2.145287D+00
MO Center= -3.3D-01, -1.0D+00, 9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.104203 2 N s 37 -3.954178 2 N s
68 -3.231810 3 O s 196 -3.175902 9 C s
108 -2.855669 5 C pz 159 -2.252266 7 N s
12 2.156496 1 O py 83 1.982354 4 H s
44 1.944792 2 N pz 132 1.859261 6 N s
Vector 184 Occ=0.000000D+00 E= 2.168796D+00
MO Center= 4.2D-01, 4.5D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.690175 2 N s 206 -1.862028 9 C d -1
132 -1.684049 6 N s 249 1.639983 11 N pz
115 -1.591602 5 C d -1 221 -1.574257 10 O py
174 -1.522075 8 H s 14 -1.484405 1 O s
107 1.491597 5 C py 196 -1.291817 9 C s
Vector 185 Occ=0.000000D+00 E= 2.211570D+00
MO Center= -9.7D-02, -4.7D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.410175 6 N s 159 -2.830844 7 N s
196 2.222701 9 C s 10 1.862377 1 O s
105 -1.783549 5 C s 118 1.766554 5 C d 2
64 -1.645971 3 O s 246 -1.582928 11 N s
14 -1.540967 1 O s 116 1.533365 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.281521D+00
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.767261 10 O s 192 9.468913 9 C s
195 -5.009148 9 C pz 222 -4.739846 10 O pz
159 -4.678632 7 N s 223 -4.629672 10 O s
132 3.974218 6 N s 104 -3.442836 5 C pz
128 -3.246166 6 N s 155 2.997558 7 N s
Vector 187 Occ=0.000000D+00 E= 2.321967D+00
MO Center= -3.8D-01, -9.3D-01, 9.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.993915 1 O s 43 2.772840 2 N py
192 -2.316549 9 C s 68 -2.044954 3 O s
219 1.541992 10 O s 41 -1.507087 2 N s
67 1.477427 3 O pz 107 -1.402513 5 C py
44 1.391173 2 N pz 12 1.218011 1 O py
Vector 188 Occ=0.000000D+00 E= 2.393389D+00
MO Center= 5.7D-01, 3.8D-01, -1.2D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.470437 9 C px 192 1.177983 9 C s
43 -1.038621 2 N py 14 -1.014380 1 O s
185 -0.968396 9 C px 41 0.952407 2 N s
68 0.942339 3 O s 42 0.879886 2 N px
101 -0.842053 5 C s 37 0.835800 2 N s
Vector 189 Occ=0.000000D+00 E= 2.442913D+00
MO Center= -8.6D-01, -1.3D+00, 2.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.658382 2 N s 68 -3.527304 3 O s
14 -3.049998 1 O s 101 -2.075556 5 C s
37 2.057972 2 N s 108 -1.909971 5 C pz
83 1.793737 4 H s 107 1.697628 5 C py
44 1.629289 2 N pz 275 1.634439 13 H s
Vector 190 Occ=0.000000D+00 E= 2.482861D+00
MO Center= -6.0D-02, -2.4D-01, 2.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.912439 3 O s 42 -1.859396 2 N px
14 1.803256 1 O s 43 1.484154 2 N py
159 -1.388851 7 N s 132 1.311402 6 N s
98 -1.153685 5 C px 250 1.058473 11 N s
265 1.035377 12 H s 100 -0.791162 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.606022D+00
MO Center= 4.0D-01, 6.0D-01, -8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -4.453721 12 H s 159 4.419586 7 N s
248 -4.190677 11 N py 132 -4.104219 6 N s
101 3.830363 5 C s 105 3.750163 5 C s
174 3.755612 8 H s 157 -3.502387 7 N py
250 -2.882700 11 N s 196 -1.995937 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776799D+00
MO Center= 2.9D-01, 9.5D-01, -8.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.369812 7 N s 132 -7.282293 6 N s
250 6.681323 11 N s 192 -6.045781 9 C s
246 4.835274 11 N s 174 4.550300 8 H s
41 -4.321814 2 N s 157 -4.267930 7 N py
248 3.448126 11 N py 101 -3.083379 5 C s
Vector 193 Occ=0.000000D+00 E= 2.831211D+00
MO Center= 3.8D-01, 2.9D-01, -7.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.425980 7 N s 132 -1.285843 6 N s
250 0.681767 11 N s 128 -0.670402 6 N s
200 0.651525 9 C d -2 41 -0.568589 2 N s
109 -0.535076 5 C d -2 275 0.521518 13 H s
101 0.488760 5 C s 192 -0.452744 9 C s
Vector 194 Occ=0.000000D+00 E= 2.859694D+00
MO Center= 3.4D-01, 1.9D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.479140 11 N s 132 1.449958 6 N s
159 -1.350916 7 N s 192 1.059652 9 C s
64 -0.984017 3 O s 41 -0.875434 2 N s
102 0.802952 5 C px 196 0.789734 9 C s
219 -0.744630 10 O s 37 0.698656 2 N s
Vector 195 Occ=0.000000D+00 E= 2.878519D+00
MO Center= 5.5D-01, 5.4D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.691620 11 N s 246 -3.251340 11 N s
159 -3.177647 7 N s 192 2.910994 9 C s
132 2.537725 6 N s 128 -2.438730 6 N s
155 2.439346 7 N s 105 -2.296092 5 C s
219 -2.100664 10 O s 196 1.960212 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912416D+00
MO Center= 3.0D-01, 1.0D-01, -5.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.086014 7 N s 41 -0.922947 2 N s
101 0.877471 5 C s 132 -0.706214 6 N s
68 0.635381 3 O s 83 0.603850 4 H s
247 0.568743 11 N px 250 -0.569337 11 N s
200 -0.547327 9 C d -2 135 0.524870 6 N pz
Vector 197 Occ=0.000000D+00 E= 2.943299D+00
MO Center= 3.4D-01, -5.4D-03, -5.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.468271 5 C s 128 -3.036000 6 N s
37 -2.290092 2 N s 155 2.171602 7 N s
41 1.915442 2 N s 246 -1.894696 11 N s
132 -1.761909 6 N s 250 1.615881 11 N s
190 -1.445491 9 C py 159 1.392277 7 N s
Vector 198 Occ=0.000000D+00 E= 3.007188D+00
MO Center= 3.5D-01, 4.8D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 3.848571 6 N s 155 -3.760896 7 N s
103 -2.445923 5 C py 250 -1.811731 11 N s
37 -1.765987 2 N s 41 1.694986 2 N s
130 -1.693994 6 N py 99 -1.564921 5 C py
249 -1.557204 11 N pz 190 1.355363 9 C py
Vector 199 Occ=0.000000D+00 E= 3.012400D+00
MO Center= 4.4D-01, 4.8D-01, -9.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.271304 7 N s 128 -2.656736 6 N s
103 1.861360 5 C py 37 1.436733 2 N s
190 -1.271560 9 C py 249 1.213442 11 N pz
130 1.202796 6 N py 99 1.046740 5 C py
40 -1.024818 2 N pz 41 -0.981394 2 N s
Vector 200 Occ=0.000000D+00 E= 3.081394D+00
MO Center= 4.8D-01, 3.8D-01, -9.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.649492 7 N s 250 -1.985749 11 N s
101 1.700869 5 C s 157 -1.651132 7 N py
206 -1.573430 9 C d -1 194 -1.527846 9 C py
161 -1.277225 7 N py 132 -1.237079 6 N s
198 -1.178012 9 C py 174 1.045319 8 H s
Vector 201 Occ=0.000000D+00 E= 3.121287D+00
MO Center= 4.4D-01, 2.6D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.046716 9 C s 128 2.968068 6 N s
132 2.742464 6 N s 37 -2.404744 2 N s
103 -2.308262 5 C py 265 2.192796 12 H s
248 1.979170 11 N py 99 -1.828431 5 C py
159 -1.740944 7 N s 250 1.428962 11 N s
Vector 202 Occ=0.000000D+00 E= 3.131578D+00
MO Center= 2.0D-01, 7.3D-02, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.493755 5 C s 159 -3.501848 7 N s
192 -3.258406 9 C s 249 -3.254490 11 N pz
104 -2.449954 5 C pz 132 2.315646 6 N s
41 -2.159632 2 N s 246 -1.882197 11 N s
196 1.829637 9 C s 247 1.713700 11 N px
Vector 203 Occ=0.000000D+00 E= 3.184774D+00
MO Center= 1.7D-02, 1.6D+00, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.927364 7 N s 152 0.889258 7 N px
250 0.823277 11 N s 132 0.775993 6 N s
148 -0.740974 7 N px 105 -0.650794 5 C s
154 0.569438 7 N pz 248 0.538082 11 N py
177 0.505583 8 H px 129 -0.501789 6 N px
Vector 204 Occ=0.000000D+00 E= 3.223752D+00
MO Center= 2.3D-02, -4.1D-02, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.670917 11 N s 248 4.146354 11 N py
101 -3.586379 5 C s 132 3.405720 6 N s
41 -3.145986 2 N s 246 2.990790 11 N s
265 2.884926 12 H s 159 -2.832769 7 N s
105 -2.689045 5 C s 108 2.325948 5 C pz
Vector 205 Occ=0.000000D+00 E= 3.231379D+00
MO Center= -3.9D-03, 1.9D-01, -3.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.271017 2 N s 37 -3.275084 2 N s
155 -2.842331 7 N s 250 -2.467597 11 N s
161 -2.371071 7 N py 132 -2.351779 6 N s
248 -2.260496 11 N py 249 2.089810 11 N pz
115 -2.048603 5 C d -1 128 2.054068 6 N s
Vector 206 Occ=0.000000D+00 E= 3.301274D+00
MO Center= 4.1D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.274761 11 N s 219 -3.989136 10 O s
37 -3.420689 2 N s 195 -3.075769 9 C pz
248 2.877043 11 N py 191 -2.607884 9 C pz
104 1.911309 5 C pz 155 1.827925 7 N s
100 1.679835 5 C pz 194 1.573260 9 C py
Vector 207 Occ=0.000000D+00 E= 3.334325D+00
MO Center= 6.8D-01, -5.9D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.760517 11 N px 268 0.703061 12 H px
132 0.635860 6 N s 239 -0.618963 11 N px
41 -0.606471 2 N s 38 -0.528488 2 N px
245 0.487941 11 N pz 159 -0.430060 7 N s
251 0.423891 11 N px 271 -0.424603 12 H px
Vector 208 Occ=0.000000D+00 E= 3.398896D+00
MO Center= -5.0D-01, -8.1D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.948836 2 N s 14 -1.306228 1 O s
38 1.247199 2 N px 105 -1.077695 5 C s
34 -1.003173 2 N px 43 -0.920009 2 N py
132 0.917388 6 N s 159 -0.861221 7 N s
101 -0.848415 5 C s 36 -0.817139 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.422874D+00
MO Center= -5.4D-01, -7.6D-01, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.979689 2 N s 246 2.926856 11 N s
159 -2.399828 7 N s 101 -2.190502 5 C s
132 2.057092 6 N s 195 -1.186322 9 C pz
223 -1.169779 10 O s 68 -1.149805 3 O s
250 1.026453 11 N s 135 -0.928804 6 N pz
Vector 210 Occ=0.000000D+00 E= 3.434595D+00
MO Center= -2.1D-01, 1.1D+00, -5.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.518089 2 N s 246 1.030103 11 N s
159 -0.955865 7 N s 125 0.928021 6 N px
132 0.835869 6 N s 196 -0.800195 9 C s
108 -0.787385 5 C pz 121 -0.700842 6 N px
101 -0.624220 5 C s 177 -0.593830 8 H px
Vector 211 Occ=0.000000D+00 E= 3.466961D+00
MO Center= -6.3D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.661510 7 N s 132 -2.937006 6 N s
135 1.948324 6 N pz 101 1.898179 5 C s
134 -1.409715 6 N py 39 -1.397375 2 N py
41 -1.203509 2 N s 43 -1.117380 2 N py
252 1.103957 11 N py 265 -1.046907 12 H s
Vector 212 Occ=0.000000D+00 E= 3.502552D+00
MO Center= 7.2D-02, 2.8D-01, -2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.916161 6 N s 159 -4.053224 7 N s
192 1.690307 9 C s 175 -1.523977 8 H s
161 1.478529 7 N py 162 -1.453105 7 N pz
219 -1.313054 10 O s 266 1.290951 12 H s
157 1.105122 7 N py 196 1.097325 9 C s
Vector 213 Occ=0.000000D+00 E= 3.538297D+00
MO Center= -7.3D-01, -6.4D-01, 1.8D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.095233 2 N s 159 -1.001738 7 N s
250 0.984921 11 N s 44 0.898245 2 N pz
86 0.845307 4 H px 266 -0.827323 12 H s
155 0.747005 7 N s 68 -0.676137 3 O s
249 -0.674032 11 N pz 104 -0.640102 5 C pz
Vector 214 Occ=0.000000D+00 E= 3.565055D+00
MO Center= -1.6D-02, -5.0D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.015900 7 N s 132 -3.532348 6 N s
192 -1.522946 9 C s 249 1.463573 11 N pz
104 1.304285 5 C pz 68 -1.277457 3 O s
266 1.270633 12 H s 247 -1.184560 11 N px
219 1.105612 10 O s 135 1.082475 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575934D+00
MO Center= -6.3D-02, 5.5D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.474318 6 N s 159 -1.338080 7 N s
249 -0.840231 11 N pz 152 -0.782771 7 N px
156 0.745038 7 N px 192 0.677723 9 C s
125 0.646850 6 N px 102 0.620272 5 C px
101 0.614946 5 C s 148 0.562756 7 N px
Vector 216 Occ=0.000000D+00 E= 3.632294D+00
MO Center= 6.7D-01, -3.8D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.148894 11 N px 159 1.055258 7 N s
132 -1.029157 6 N s 243 -0.843371 11 N px
249 0.820475 11 N pz 41 0.793601 2 N s
268 0.750200 12 H px 239 0.653571 11 N px
102 -0.577759 5 C px 193 -0.560437 9 C px
Vector 217 Occ=0.000000D+00 E= 3.638575D+00
MO Center= -2.9D-01, -3.3D-01, 5.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.902268 2 N s 132 2.880719 6 N s
101 -2.722414 5 C s 105 -2.678544 5 C s
159 -2.676772 7 N s 155 2.350150 7 N s
41 2.231982 2 N s 196 2.162384 9 C s
192 2.045518 9 C s 104 -2.013244 5 C pz
Vector 218 Occ=0.000000D+00 E= 3.699356D+00
MO Center= -6.6D-02, -2.5D-01, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.055169 5 C s 37 -2.751541 2 N s
155 -2.441575 7 N s 192 2.326227 9 C s
159 2.282476 7 N s 266 -1.694071 12 H s
105 1.616235 5 C s 128 1.567604 6 N s
115 -1.550981 5 C d -1 104 1.502086 5 C pz
Vector 219 Occ=0.000000D+00 E= 3.722447D+00
MO Center= -3.6D-01, -1.4D+00, 9.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.931942 7 N s 101 1.876100 5 C s
276 -1.589573 13 H s 246 -1.569124 11 N s
159 1.346781 7 N s 266 -1.302953 12 H s
14 1.274369 1 O s 41 -1.196505 2 N s
128 1.167714 6 N s 132 -1.110975 6 N s
Vector 220 Occ=0.000000D+00 E= 3.728506D+00
MO Center= -4.8D-01, 3.5D-01, 8.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.631508 2 N s 101 -1.832920 5 C s
105 -1.569511 5 C s 84 1.509893 4 H s
196 1.508606 9 C s 246 -1.506827 11 N s
14 -1.442981 1 O s 159 -1.359908 7 N s
104 -1.244954 5 C pz 40 -1.221591 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.745228D+00
MO Center= -4.3D-01, -5.0D-01, 1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.979474 11 N s 132 2.811133 6 N s
159 -2.653517 7 N s 192 2.593288 9 C s
155 -2.334901 7 N s 104 -1.905943 5 C pz
128 1.598981 6 N s 249 -1.501067 11 N pz
84 -1.482467 4 H s 196 1.470333 9 C s
Vector 222 Occ=0.000000D+00 E= 3.836060D+00
MO Center= 5.4D-01, 3.0D-01, -1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.666824 9 C s 248 -2.747710 11 N py
159 -2.530315 7 N s 246 -2.536010 11 N s
132 2.328341 6 N s 101 2.239139 5 C s
196 2.178248 9 C s 157 1.883489 7 N py
195 1.761755 9 C pz 128 -1.751828 6 N s
Vector 223 Occ=0.000000D+00 E= 3.850290D+00
MO Center= 2.9D-01, -3.0D-02, -3.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.293721 7 N s 132 -4.959440 6 N s
101 4.684146 5 C s 249 -2.741463 11 N pz
105 2.600408 5 C s 250 -2.332395 11 N s
246 -2.248558 11 N s 158 1.928812 7 N pz
196 -1.801650 9 C s 247 1.796827 11 N px
Vector 224 Occ=0.000000D+00 E= 3.917556D+00
MO Center= -4.2D-01, -3.3D-01, 8.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.994068 6 N s 159 -4.262486 7 N s
246 -2.038721 11 N s 250 -1.865013 11 N s
196 1.811955 9 C s 192 1.606720 9 C s
128 1.532761 6 N s 10 -1.517785 1 O s
158 -1.504834 7 N pz 35 -1.442199 2 N py
Vector 225 Occ=0.000000D+00 E= 4.092765D+00
MO Center= -2.7D-01, -1.3D-03, 4.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.279816 6 N s 101 -2.727206 5 C s
159 2.241866 7 N s 155 -2.115409 7 N s
132 -1.430665 6 N s 158 -1.430541 7 N pz
103 -1.303516 5 C py 131 -1.188692 6 N pz
246 -1.188179 11 N s 41 1.177341 2 N s
Vector 226 Occ=0.000000D+00 E= 4.264435D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.788139 6 N s 159 4.861412 7 N s
155 -4.053497 7 N s 132 -3.778850 6 N s
37 -2.166502 2 N s 158 -1.982480 7 N pz
131 -1.655652 6 N pz 192 1.569834 9 C s
41 1.535022 2 N s 99 -1.542082 5 C py
Vector 227 Occ=0.000000D+00 E= 4.320034D+00
MO Center= -4.0D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.387527 7 N s 128 1.268166 6 N s
132 -1.272789 6 N s 159 1.187979 7 N s
196 -1.055409 9 C s 105 0.973824 5 C s
192 0.934993 9 C s 219 -0.730930 10 O s
165 0.646887 7 N d 0 174 0.632707 8 H s
Vector 228 Occ=0.000000D+00 E= 4.327785D+00
MO Center= 2.8D-01, 1.2D+00, -8.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.317858 6 N s 159 -2.854971 7 N s
192 -2.247913 9 C s 196 2.070426 9 C s
105 -2.032014 5 C s 155 1.944146 7 N s
219 1.835508 10 O s 174 -1.451560 8 H s
128 -1.228226 6 N s 246 1.150137 11 N s
Vector 229 Occ=0.000000D+00 E= 4.366837D+00
MO Center= -1.2D-01, 4.4D-01, 5.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.693985 5 C s 37 -4.408780 2 N s
155 2.304632 7 N s 159 -2.235673 7 N s
103 -1.902595 5 C py 128 -1.613256 6 N s
246 -1.490621 11 N s 40 1.439822 2 N pz
158 1.436024 7 N pz 131 1.196970 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.414646D+00
MO Center= -2.6D-01, 9.1D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.557722 6 N d -2 163 0.438774 7 N d -2
137 0.424710 6 N d -1 140 -0.418368 6 N d 2
42 0.416106 2 N px 141 -0.369045 6 N d -2
47 0.354239 2 N d 0 192 0.345314 9 C s
275 -0.329239 13 H s 102 -0.315323 5 C px
Vector 231 Occ=0.000000D+00 E= 4.460377D+00
MO Center= 8.3D-02, -2.7D-01, -1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.622733 2 N py 256 0.560963 11 N d 0
67 0.555253 3 O pz 102 0.528010 5 C px
54 0.461262 2 N d 2 14 0.453490 1 O s
49 -0.454375 2 N d 2 39 0.436973 2 N py
128 0.419176 6 N s 10 0.412195 1 O s
Vector 232 Occ=0.000000D+00 E= 4.485271D+00
MO Center= -2.1D-01, 5.2D-02, 3.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.567450 3 O s 45 0.552677 2 N d -2
101 -0.554059 5 C s 50 -0.514989 2 N d -2
41 0.483504 2 N s 128 0.394959 6 N s
46 0.391491 2 N d -1 10 -0.330552 1 O s
53 -0.330356 2 N d 1 136 0.325793 6 N d -2
Vector 233 Occ=0.000000D+00 E= 4.526460D+00
MO Center= -1.5D-01, 2.0D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.912362 5 C s 128 -4.776477 6 N s
103 1.855831 5 C py 155 1.780662 7 N s
246 -1.393009 11 N s 252 -1.183929 11 N py
130 1.110890 6 N py 196 0.970350 9 C s
131 0.932370 6 N pz 37 -0.899378 2 N s
Vector 234 Occ=0.000000D+00 E= 4.542210D+00
MO Center= -6.4D-02, 4.1D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.310552 5 C s 128 -0.868348 6 N s
246 -0.717913 11 N s 129 -0.526103 6 N px
192 0.500173 9 C s 138 -0.496869 6 N d 0
47 0.486955 2 N d 0 170 0.484506 7 N d 0
132 0.478210 6 N s 52 -0.453831 2 N d 0
Vector 235 Occ=0.000000D+00 E= 4.572089D+00
MO Center= -1.0D-01, -1.0D+00, 7.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.320718 5 C s 37 -2.298046 2 N s
128 -2.193004 6 N s 246 -2.057783 11 N s
105 1.722303 5 C s 14 -1.230578 1 O s
9 -1.110648 1 O pz 250 -1.035168 11 N s
192 0.970219 9 C s 43 -0.945836 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576334D+00
MO Center= -6.7D-02, 7.0D-01, -2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.486010 5 C s 41 1.270993 2 N s
68 -1.104474 3 O s 196 -1.097641 9 C s
105 1.032428 5 C s 108 -0.822493 5 C pz
42 -0.816842 2 N px 128 -0.670893 6 N s
37 -0.592754 2 N s 44 0.573646 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.603173D+00
MO Center= -5.5D-01, -2.3D-01, 8.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.288850 5 C s 128 -2.789554 6 N s
105 2.426670 5 C s 155 2.302702 7 N s
196 -2.070139 9 C s 159 -1.817374 7 N s
68 -1.616806 3 O s 132 1.513072 6 N s
131 1.424039 6 N pz 108 -1.375664 5 C pz
Vector 238 Occ=0.000000D+00 E= 4.626370D+00
MO Center= 3.0D-01, 4.3D-01, -6.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.544874 6 N s 159 -3.115988 7 N s
155 2.505733 7 N s 246 -2.253835 11 N s
130 -1.560574 6 N py 134 1.545093 6 N py
135 -1.475763 6 N pz 131 1.266976 6 N pz
162 -1.239687 7 N pz 43 1.182876 2 N py
Vector 239 Occ=0.000000D+00 E= 4.651173D+00
MO Center= 7.7D-01, 3.4D-01, -1.4D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.957259 10 O px 212 -0.767620 10 O px
41 0.735861 2 N s 220 -0.697077 10 O px
68 -0.576163 3 O s 218 0.551209 10 O pz
43 0.466433 2 N py 214 -0.444340 10 O pz
106 0.439136 5 C px 222 -0.417356 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.677030D+00
MO Center= 3.1D-02, -8.7D-02, 6.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.731643 5 C s 246 -0.641922 11 N s
108 -0.554883 5 C pz 250 -0.546912 11 N s
52 -0.536497 2 N d 0 141 0.520037 6 N d -2
192 0.508267 9 C s 105 0.495669 5 C s
114 0.490900 5 C d -2 196 -0.475617 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691597D+00
MO Center= -2.5D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.101892 6 N s 159 -5.096848 7 N s
155 -2.159739 7 N s 37 -1.921257 2 N s
192 1.929467 9 C s 128 1.567675 6 N s
130 -1.528160 6 N py 103 -1.495249 5 C py
195 1.413595 9 C pz 161 1.283531 7 N py
Vector 242 Occ=0.000000D+00 E= 4.735701D+00
MO Center= 6.3D-01, 1.3D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.300004 5 C s 216 0.795290 10 O px
132 -0.782041 6 N s 37 -0.714310 2 N s
159 0.716787 7 N s 105 0.694853 5 C s
128 -0.672492 6 N s 212 -0.619283 10 O px
116 -0.507281 5 C d 0 259 -0.484610 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.766791D+00
MO Center= -4.1D-01, -6.4D-01, 9.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.946882 5 C s 105 1.375909 5 C s
132 -1.203281 6 N s 159 1.199402 7 N s
246 -1.173382 11 N s 41 -1.023359 2 N s
104 -0.765872 5 C pz 250 -0.717920 11 N s
44 0.657256 2 N pz 61 -0.640470 3 O px
Vector 244 Occ=0.000000D+00 E= 4.809460D+00
MO Center= 1.8D-01, 1.1D+00, -7.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.544414 7 N s 132 2.537612 6 N s
105 -2.188258 5 C s 128 -1.980611 6 N s
159 -1.985905 7 N s 192 -1.816878 9 C s
104 -1.646050 5 C pz 37 1.450193 2 N s
196 1.327953 9 C s 195 -1.321249 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.825764D+00
MO Center= 4.1D-01, -1.5D-01, -5.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.525854 5 C s 41 -2.236063 2 N s
132 1.902167 6 N s 37 -1.809345 2 N s
128 -1.728876 6 N s 104 1.342635 5 C pz
155 1.332576 7 N s 40 1.261671 2 N pz
103 -1.168871 5 C py 260 0.974304 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.885650D+00
MO Center= 6.3D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.308711 5 C s 246 -1.638666 11 N s
41 -1.368366 2 N s 266 1.157363 12 H s
248 1.135757 11 N py 37 -1.029580 2 N s
159 1.029801 7 N s 261 -1.031132 11 N d 0
196 0.935951 9 C s 262 -0.851300 11 N d 1
Vector 247 Occ=0.000000D+00 E= 4.950672D+00
MO Center= -3.1D-01, 3.7D-01, 3.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -2.023914 6 N s 41 1.943629 2 N s
159 -1.736310 7 N s 132 1.710449 6 N s
10 1.274088 1 O s 131 1.177416 6 N pz
103 1.063731 5 C py 104 -1.005976 5 C pz
39 0.956233 2 N py 100 -0.874059 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.988682D+00
MO Center= -1.7D-01, 5.7D-01, 3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.567162 6 N s 159 -3.513121 7 N s
246 2.053156 11 N s 158 2.020586 7 N pz
155 1.983201 7 N s 131 1.829646 6 N pz
130 -1.648840 6 N py 101 -1.568589 5 C s
194 1.383448 9 C py 64 -1.361749 3 O s
Vector 249 Occ=0.000000D+00 E= 4.994929D+00
MO Center= -2.9D-01, -8.3D-01, 8.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.651395 6 N s 155 -1.181053 7 N s
159 -1.007573 7 N s 118 0.945073 5 C d 2
249 -0.934117 11 N pz 260 -0.927895 11 N d -1
132 0.919645 6 N s 53 0.894840 2 N d 1
10 -0.884060 1 O s 194 0.827612 9 C py
Vector 250 Occ=0.000000D+00 E= 5.085020D+00
MO Center= 8.1D-02, 4.4D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.438945 5 C pz 155 -2.254614 7 N s
265 2.239795 12 H s 250 2.105559 11 N s
41 -2.044686 2 N s 37 -1.944655 2 N s
105 -1.629062 5 C s 248 1.636812 11 N py
246 1.477388 11 N s 108 1.443141 5 C pz
Vector 251 Occ=0.000000D+00 E= 5.139731D+00
MO Center= 4.6D-01, 5.2D-01, -9.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.220690 7 N s 132 -2.277256 6 N s
157 -1.689783 7 N py 194 -1.695216 9 C py
174 1.603457 8 H s 37 -1.373103 2 N s
206 -1.329913 9 C d -1 245 1.273094 11 N pz
250 -1.261894 11 N s 161 -1.213757 7 N py
Vector 252 Occ=0.000000D+00 E= 5.209702D+00
MO Center= -6.7D-01, -7.1D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.053713 3 O s 159 1.761867 7 N s
68 -1.652749 3 O s 132 -1.546791 6 N s
100 -1.084785 5 C pz 36 -1.068364 2 N pz
83 -1.007222 4 H s 61 0.875108 3 O px
265 -0.844781 12 H s 115 0.838620 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329061D+00
MO Center= 1.4D-02, -2.8D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.965748 9 C s 14 1.812168 1 O s
155 -1.607385 7 N s 10 -1.569508 1 O s
68 -1.517044 3 O s 196 1.127654 9 C s
174 1.117084 8 H s 132 1.087564 6 N s
101 1.062776 5 C s 37 -1.016661 2 N s
Vector 254 Occ=0.000000D+00 E= 5.426618D+00
MO Center= 9.2D-02, 3.6D-01, -2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.886453 7 N s 265 2.778697 12 H s
128 -2.533250 6 N s 174 -2.502249 8 H s
250 2.507345 11 N s 249 1.612980 11 N pz
248 1.549591 11 N py 14 1.536993 1 O s
103 1.433163 5 C py 172 -1.396814 7 N d 2
Vector 255 Occ=0.000000D+00 E= 5.560328D+00
MO Center= 2.5D-01, -4.4D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.914263 7 N s 246 4.687203 11 N s
132 -4.390648 6 N s 68 -2.190155 3 O s
161 -1.720364 7 N py 196 -1.620007 9 C s
192 -1.555830 9 C s 14 1.468223 1 O s
155 -1.407096 7 N s 128 -1.368644 6 N s
Vector 256 Occ=0.000000D+00 E= 5.600306D+00
MO Center= -2.0D-01, 8.1D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.048617 6 N s 246 -1.675725 11 N s
103 -1.452774 5 C py 159 -1.283180 7 N s
154 -1.089667 7 N pz 127 -1.012154 6 N pz
153 1.001610 7 N py 14 -0.971502 1 O s
105 0.934087 5 C s 130 -0.908483 6 N py
Vector 257 Occ=0.000000D+00 E= 5.771629D+00
MO Center= 7.1D-01, 2.1D-01, -1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.213880 7 N s 132 5.075172 6 N s
219 -5.057882 10 O s 192 3.858391 9 C s
196 2.960199 9 C s 191 -2.324260 9 C pz
105 -2.172316 5 C s 41 -2.124796 2 N s
195 -1.959744 9 C pz 218 -1.760330 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.838122D+00
MO Center= -8.7D-01, -8.2D-01, 1.6D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.861992 7 N s 132 1.758308 6 N s
63 1.508717 3 O pz 68 1.304222 3 O s
34 -1.119190 2 N px 41 -1.121836 2 N s
36 0.947333 2 N pz 8 0.890753 1 O py
59 -0.883019 3 O pz 128 0.838146 6 N s
Vector 259 Occ=0.000000D+00 E= 5.860266D+00
MO Center= 2.0D-01, -4.6D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.531621 10 O s 192 -2.398173 9 C s
104 2.204779 5 C pz 159 2.094178 7 N s
105 1.915020 5 C s 37 -1.803608 2 N s
191 1.803998 9 C pz 132 -1.789340 6 N s
196 -1.769088 9 C s 41 -1.698489 2 N s
Vector 260 Occ=0.000000D+00 E= 6.412111D+00
MO Center= 1.4D+00, 8.4D-01, -2.7D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.856064 10 O d -2 228 0.541602 10 O d -1
231 -0.491217 10 O d 2 232 -0.457638 10 O d -2
233 -0.288690 10 O d -1 236 0.262973 10 O d 2
205 0.216883 9 C d -2 206 0.145329 9 C d -1
230 0.125807 10 O d 1 247 0.126306 11 N px
Vector 261 Occ=0.000000D+00 E= 6.456033D+00
MO Center= -8.1D-01, -1.1D+00, 1.6D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.886777 7 N s 39 0.724378 2 N py
10 0.705247 1 O s 40 0.700050 2 N pz
103 -0.695820 5 C py 38 -0.580605 2 N px
72 0.566531 3 O d -2 37 -0.512101 2 N s
128 0.508392 6 N s 73 0.468486 3 O d -1
Vector 262 Occ=0.000000D+00 E= 6.466834D+00
MO Center= 4.8D-01, -3.7D-01, -6.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.610766 5 C s 159 -1.443078 7 N s
132 1.332058 6 N s 41 -1.173867 2 N s
196 1.135412 9 C s 155 0.854603 7 N s
128 -0.760940 6 N s 195 -0.756595 9 C pz
219 -0.743861 10 O s 37 -0.641619 2 N s
Vector 263 Occ=0.000000D+00 E= 6.475970D+00
MO Center= 4.4D-01, -6.2D-01, -4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.993534 5 C s 105 1.861352 5 C s
246 -1.447031 11 N s 196 -1.374560 9 C s
195 1.293808 9 C pz 219 1.189738 10 O s
37 -1.135739 2 N s 155 -0.910594 7 N s
250 -0.720656 11 N s 103 -0.672871 5 C py
Vector 264 Occ=0.000000D+00 E= 6.503103D+00
MO Center= -5.2D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.063785 11 N s 159 -0.962312 7 N s
41 -0.942840 2 N s 155 0.817780 7 N s
19 0.748487 1 O d -1 128 -0.655638 6 N s
10 -0.651041 1 O s 73 -0.623763 3 O d -1
195 -0.572243 9 C pz 39 -0.559699 2 N py
Vector 265 Occ=0.000000D+00 E= 6.520677D+00
MO Center= -9.5D-01, -1.0D+00, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.788672 5 C s 37 1.718666 2 N s
41 1.192634 2 N s 105 -1.162215 5 C s
159 -0.787063 7 N s 196 0.782931 9 C s
132 0.764973 6 N s 39 0.684173 2 N py
76 0.640717 3 O d 2 73 -0.630834 3 O d -1
Vector 266 Occ=0.000000D+00 E= 6.623913D+00
MO Center= -1.1D+00, -8.4D-01, 1.8D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.564909 3 O s 159 -1.114778 7 N s
68 1.034926 3 O s 65 0.938848 3 O px
128 -0.943323 6 N s 246 0.896722 11 N s
103 0.824347 5 C py 10 -0.804585 1 O s
39 -0.735886 2 N py 72 0.728570 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.678323D+00
MO Center= 1.3D+00, 7.7D-01, -2.5D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.845046 10 O d 0 234 -0.651685 10 O d 0
230 -0.578354 10 O d 1 220 -0.510769 10 O px
207 -0.499684 9 C d 0 235 0.444811 10 O d 1
231 -0.425518 10 O d 2 159 -0.356439 7 N s
10 0.330653 1 O s 236 0.326619 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.689565D+00
MO Center= -5.5D-01, -1.4D+00, 1.4D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.919345 7 N s 10 -1.701730 1 O s
41 -1.401068 2 N s 39 -1.284714 2 N py
132 -1.158148 6 N s 101 1.137874 5 C s
14 -1.118442 1 O s 40 1.112039 2 N pz
64 -1.092268 3 O s 11 1.064505 1 O px
Vector 269 Occ=0.000000D+00 E= 6.766518D+00
MO Center= -1.1D+00, -8.2D-01, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.780466 3 O s 64 2.602535 3 O s
14 -1.784496 1 O s 39 -1.723101 2 N py
159 -1.582439 7 N s 10 -1.464429 1 O s
38 1.423573 2 N px 43 -1.214871 2 N py
37 -1.195182 2 N s 65 1.154105 3 O px
Vector 270 Occ=0.000000D+00 E= 6.778189D+00
MO Center= -3.7D-01, -1.8D+00, 1.4D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.403728 2 N s 10 -2.073458 1 O s
14 -1.665677 1 O s 64 -1.084765 3 O s
192 1.034121 9 C s 196 0.971991 9 C s
43 -0.922120 2 N py 132 0.868764 6 N s
246 -0.837664 11 N s 12 -0.809533 1 O py
Vector 271 Occ=0.000000D+00 E= 6.853934D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.552055 9 C s 219 -2.569261 10 O s
132 2.288757 6 N s 159 -2.125930 7 N s
223 -1.687835 10 O s 222 -1.533318 10 O pz
196 1.184568 9 C s 250 -1.112399 11 N s
246 -1.073226 11 N s 230 0.863041 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898840D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.313732 9 C d -1 221 1.061451 10 O py
228 -0.975137 10 O d -1 233 0.951023 10 O d -1
248 0.817130 11 N py 246 0.804356 11 N s
192 -0.614945 9 C s 205 -0.614600 9 C d -2
155 -0.531096 7 N s 157 0.531928 7 N py
Vector 273 Occ=0.000000D+00 E= 6.987324D+00
MO Center= -4.7D-01, -1.6D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.490553 1 O s 68 -2.444752 3 O s
275 1.687439 13 H s 43 1.647425 2 N py
12 1.620615 1 O py 67 1.330004 3 O pz
39 1.299111 2 N py 38 -1.192481 2 N px
159 1.169972 7 N s 42 -1.086968 2 N px
Vector 274 Occ=0.000000D+00 E= 7.030955D+00
MO Center= -9.9D-01, -9.8D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.765446 2 N s 83 -1.620735 4 H s
67 1.511789 3 O pz 159 1.385600 7 N s
68 -1.049748 3 O s 132 -1.052335 6 N s
12 -0.982338 1 O py 275 -0.904373 13 H s
64 0.818878 3 O s 91 0.755324 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.353140D+01
MO Center= 1.2D-01, 2.4D-02, -1.5D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.027917 5 C s 92 -1.832517 5 C s
101 -1.703952 5 C s 246 1.264569 11 N s
192 -1.190312 9 C s 37 1.029881 2 N s
184 0.995196 9 C s 183 -0.899384 9 C s
219 0.879972 10 O s 97 -0.870288 5 C s
Vector 276 Occ=0.000000D+00 E= 2.372836D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.048258 9 C s 183 -1.836439 9 C s
219 1.730779 10 O s 192 -1.230675 9 C s
196 1.110047 9 C s 188 -1.062348 9 C s
105 -1.026005 5 C s 93 -1.006044 5 C s
195 0.942135 9 C pz 92 0.901629 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498932D+01
MO Center= -1.9D-01, 5.9D-01, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.425917 5 C s 147 -1.363350 7 N s
29 -1.323619 2 N s 146 1.282767 7 N s
28 1.242559 2 N s 120 -1.139064 6 N s
119 1.072299 6 N s 128 -0.881861 6 N s
250 -0.838457 11 N s 192 0.775409 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517211D+01
MO Center= -2.3D-01, 2.3D-01, 2.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.687718 2 N s 28 1.575566 2 N s
147 1.454316 7 N s 146 -1.360876 7 N s
250 0.675557 11 N s 192 -0.637267 9 C s
41 -0.567973 2 N s 104 0.560310 5 C pz
33 0.494776 2 N s 248 0.489759 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520605D+01
MO Center= 4.1D-02, 4.8D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.392980 6 N s 238 -1.344370 11 N s
119 1.303074 6 N s 237 1.259518 11 N s
147 0.943475 7 N s 128 -0.893834 6 N s
146 -0.882132 7 N s 29 0.803159 2 N s
103 0.783287 5 C py 28 -0.749026 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528743D+01
MO Center= 2.4D-01, 3.0D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.730465 11 N s 237 1.617229 11 N s
120 1.367430 6 N s 119 -1.276027 6 N s
246 -1.020238 11 N s 128 0.902037 6 N s
195 0.644853 9 C pz 147 -0.630865 7 N s
146 0.588435 7 N s 105 0.581999 5 C s
Vector 281 Occ=0.000000D+00 E= 4.952920D+01
MO Center= -6.3D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.197491 2 N s 2 1.786664 1 O s
1 -1.709021 1 O s 56 1.521228 3 O s
55 -1.455352 3 O s 14 -1.090151 1 O s
68 -0.838596 3 O s 10 0.691558 1 O s
64 0.541387 3 O s 108 -0.532450 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956433D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.777062 3 O s 55 1.698638 3 O s
2 1.527523 1 O s 1 -1.459880 1 O s
68 1.065411 3 O s 14 -0.898667 1 O s
64 -0.782001 3 O s 10 0.686354 1 O s
43 -0.652052 2 N py 132 0.628922 6 N s
Vector 283 Occ=0.000000D+00 E= 4.966996D+01
MO Center= 1.3D+00, 8.4D-01, -2.6D+00, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.341497 10 O s 210 2.236882 10 O s
195 -0.749501 9 C pz 219 -0.700158 10 O s
128 -0.538514 6 N s 223 -0.437486 10 O s
215 0.423551 10 O s 155 0.414253 7 N s
193 0.387335 9 C px 105 -0.374326 5 C s
center of mass
--------------
x = 0.06726131 y = -0.01421998 z = -0.13415031
moments of inertia (a.u.)
------------------
1725.811932728310 -129.071041925900 529.446900858306
-129.071041925900 1367.077899304135 501.802873245823
529.446900858306 501.802873245823 974.020532532790
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.458742 -2.039882 -2.039882 3.621021
1 0 1 0 -0.540581 1.133129 1.133129 -2.806838
1 0 0 1 1.169171 3.886733 3.886733 -6.604294
2 2 0 0 -30.831651 -95.094552 -95.094552 159.357454
2 1 1 0 3.088930 -31.774117 -31.774117 66.637164
2 1 0 1 -7.008122 134.190881 134.190881 -275.389884
2 0 2 0 -10.295850 -186.759231 -186.759231 363.222613
2 0 1 1 -11.689563 126.111797 126.111797 -263.913157
2 0 0 2 -14.690770 -284.954767 -284.954767 555.218764
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.103750 -4.050253 2.371246 0.000720 -0.001099 0.000020
2 N -0.966957 -1.679080 2.253479 -0.005296 -0.000020 0.001479
3 O -2.698563 -0.830708 3.857738 0.002906 -0.000194 -0.001662
4 H -2.112370 -1.077764 5.606871 -0.000758 -0.000016 -0.000410
5 C -0.113870 -0.239890 0.419707 -0.000235 0.004755 0.001484
6 N -0.723100 2.347089 0.424125 0.002043 -0.004141 0.001665
7 N 0.163077 3.205942 -1.567914 0.000651 -0.001752 -0.000655
8 H -0.063204 5.093521 -2.006550 -0.000833 -0.000344 0.000562
9 C 1.580975 1.248548 -3.184868 -0.001418 0.000960 -0.001866
10 O 2.598529 1.611291 -5.099620 0.001376 -0.000801 -0.000927
11 N 1.255514 -0.868494 -1.621037 0.000033 0.002140 0.000654
12 H 1.978457 -2.594119 -2.074966 0.000275 -0.000069 -0.000506
13 H -1.453953 -5.161267 3.005833 0.000534 0.000582 0.000162
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 26.90 |
----------------------------------------
| WALL | 0.03 | 27.49 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -522.55915571 -5.6D-04 0.00447 0.00092 0.04061 0.19964 3606.7
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33678 0.00092
2 Stretch 1 13 0.98434 -0.00068
3 Stretch 2 3 1.32736 -0.00288
4 Stretch 2 5 1.31357 0.00078
5 Stretch 3 4 0.98491 -0.00062
6 Stretch 5 6 1.40642 -0.00447
7 Stretch 5 11 1.34238 0.00132
8 Stretch 6 7 1.24003 0.00097
9 Stretch 7 8 1.03245 -0.00036
10 Stretch 7 9 1.53884 -0.00077
11 Stretch 9 10 1.16338 0.00131
12 Stretch 9 11 1.40340 -0.00056
13 Stretch 11 12 1.01878 0.00028
14 Bend 1 2 3 121.57041 0.00057
15 Bend 1 2 5 117.46576 0.00011
16 Bend 2 1 13 109.17798 -0.00014
17 Bend 2 3 4 109.79978 0.00049
18 Bend 2 5 6 118.96913 -0.00052
19 Bend 2 5 11 129.50556 0.00037
20 Bend 3 2 5 120.90585 -0.00067
21 Bend 5 6 7 105.58400 0.00070
22 Bend 5 11 9 110.04831 0.00051
23 Bend 5 11 12 127.91558 0.00000
24 Bend 6 5 11 111.48650 0.00014
25 Bend 6 7 8 120.12235 -0.00063
26 Bend 6 7 9 114.22834 0.00038
27 Bend 7 9 10 126.79100 0.00156
28 Bend 7 9 11 98.60407 -0.00175
29 Bend 8 7 9 125.64469 0.00025
30 Bend 9 11 12 122.03193 -0.00052
31 Bend 10 9 11 134.59440 0.00019
32 Torsion 1 2 3 4 55.55862 -0.00028
33 Torsion 1 2 5 6 -171.89701 0.00024
34 Torsion 1 2 5 11 10.57882 0.00045
35 Torsion 2 5 6 7 -175.69915 0.00050
36 Torsion 2 5 11 9 175.45569 -0.00063
37 Torsion 2 5 11 12 -3.80377 -0.00027
38 Torsion 3 2 1 13 31.07177 -0.00008
39 Torsion 3 2 5 6 10.82945 -0.00001
40 Torsion 3 2 5 11 -166.69472 0.00020
41 Torsion 4 3 2 5 -127.28086 -0.00003
42 Torsion 5 2 1 13 -146.18250 -0.00030
43 Torsion 5 6 7 8 179.32837 -0.00028
44 Torsion 5 6 7 9 -1.41024 -0.00021
45 Torsion 5 11 9 7 1.23122 0.00022
46 Torsion 5 11 9 10 -179.94017 0.00005
47 Torsion 6 5 11 9 -2.21656 -0.00042
48 Torsion 6 5 11 12 178.52398 -0.00006
49 Torsion 6 7 9 10 -178.78226 0.00010
50 Torsion 6 7 9 11 0.17615 -0.00006
51 Torsion 7 6 5 11 2.24812 0.00033
52 Torsion 7 9 11 12 -179.45792 -0.00011
53 Torsion 8 7 9 10 0.43157 0.00017
54 Torsion 8 7 9 11 179.38999 0.00001
55 Torsion 10 9 11 12 -0.62931 -0.00027
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3608.7
Time prior to 1st pass: 3608.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5586150782 -9.92D+02 4.04D-04 4.46D-03 3622.2
d= 0,ls=0.0,diis 2 -522.5592847121 -6.70D-04 1.14D-04 2.32D-04 3635.7
d= 0,ls=0.0,diis 3 -522.5591877281 9.70D-05 7.49D-05 1.07D-03 3649.3
d= 0,ls=0.0,diis 4 -522.5593110732 -1.23D-04 1.49D-05 2.86D-05 3662.8
d= 0,ls=0.0,diis 5 -522.5593131146 -2.04D-06 6.77D-06 9.61D-06 3676.3
d= 0,ls=0.0,diis 6 -522.5593141714 -1.06D-06 1.59D-06 6.38D-07 3690.0
d= 0,ls=0.0,diis 7 -522.5593142314 -5.99D-08 7.04D-07 8.12D-08 3702.9
Total DFT energy = -522.559314231371
One electron energy = -1615.696368790785
Coulomb energy = 689.006762114596
Exchange-Corr. energy = -65.101761705439
Nuclear repulsion energy = 469.232054150258
Numeric. integr. density = 65.999998089852
Total iterative time = 94.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962523D+01
MO Center= -5.9D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469650 1 O s
14 0.029751 1 O s 41 -0.027711 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961877D+01
MO Center= -1.4D+00, -4.3D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469650 3 O s
41 -0.032351 2 N s 68 0.029784 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953985D+01
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495194D+01
MO Center= -5.1D-01, -8.8D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465556 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487686D+01
MO Center= 8.1D-02, 1.7D+00, -8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485619D+01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465695 6 N s
128 -0.031593 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480037D+01
MO Center= 6.6D-01, -4.6D-01, -8.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075164D+01
MO Center= -7.2D-02, -1.3D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563006 5 C s 93 0.462920 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073551D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633694D+00
MO Center= -6.0D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362886 2 N s 6 0.276864 1 O s
60 0.269168 3 O s 41 0.241187 2 N s
10 0.214233 1 O s 64 0.203145 3 O s
37 0.170169 2 N s 14 -0.154177 1 O s
68 -0.141630 3 O s 29 -0.129974 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568556D+00
MO Center= 1.6D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.329835 7 N s 124 0.310698 6 N s
128 0.177620 6 N s 155 0.174656 7 N s
188 0.135041 9 C s 97 0.131273 5 C s
242 0.126297 11 N s 246 0.125674 11 N s
147 -0.119479 7 N s 120 -0.112853 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495850D+00
MO Center= -6.5D-01, -1.2D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.376013 3 O s 6 0.370895 1 O s
64 -0.318620 3 O s 10 0.313947 1 O s
68 0.172932 3 O s 14 -0.163352 1 O s
56 0.129772 3 O s 2 -0.127896 1 O s
35 -0.109818 2 N py 43 -0.105510 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487300D+00
MO Center= 1.0D+00, 7.6D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.457924 10 O s 219 0.316587 10 O s
188 0.261654 9 C s 211 -0.159148 10 O s
124 -0.118994 6 N s 218 0.104224 10 O pz
184 -0.099319 9 C s 210 -0.099574 10 O s
191 -0.091919 9 C pz 187 -0.087052 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401750D+00
MO Center= 3.1D-01, -5.4D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.378633 11 N s 246 0.251561 11 N s
97 0.241400 5 C s 151 -0.199848 7 N s
238 -0.138686 11 N s 6 -0.116443 1 O s
124 -0.108749 6 N s 10 -0.100228 1 O s
215 -0.095425 10 O s 93 -0.090172 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320565D+00
MO Center= -2.0D-01, -4.5D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252019 2 N s 242 -0.215344 11 N s
97 0.211952 5 C s 37 0.209341 2 N s
60 -0.197015 3 O s 246 -0.182273 11 N s
64 -0.172520 3 O s 6 -0.166831 1 O s
41 -0.145455 2 N s 10 -0.135425 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214593D+00
MO Center= -7.3D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308851 7 N s 124 -0.267038 6 N s
155 0.267642 7 N s 128 -0.254656 6 N s
33 0.187744 2 N s 37 0.142108 2 N s
196 0.134520 9 C s 99 -0.131017 5 C py
41 -0.123058 2 N s 6 -0.120102 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110139D+00
MO Center= 2.7D-01, 4.5D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.358007 7 N s 132 -0.284107 6 N s
188 -0.218948 9 C s 196 -0.203945 9 C s
242 0.150654 11 N s 244 -0.151394 11 N py
154 0.144630 7 N pz 105 0.141249 5 C s
126 0.133722 6 N py 192 -0.129092 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085440D+00
MO Center= -2.7D-01, -2.3D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235179 5 C s 33 -0.175022 2 N s
63 0.171827 3 O pz 37 -0.140150 2 N s
245 0.140658 11 N pz 60 0.137111 3 O s
64 0.128026 3 O s 101 0.117359 5 C s
36 -0.116467 2 N pz 59 0.115893 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.062568D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241962 1 O py 35 -0.182229 2 N py
4 0.161964 1 O py 12 0.143052 1 O py
63 0.138308 3 O pz 34 0.133583 2 N px
31 -0.119212 2 N py 275 -0.118508 13 H s
153 -0.108302 7 N py 274 -0.107088 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023126D+00
MO Center= -2.8D-02, -3.8D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.197477 11 N pz 100 0.194352 5 C pz
63 0.157114 3 O pz 188 0.153033 9 C s
34 0.149235 2 N px 241 -0.133127 11 N pz
96 0.132203 5 C pz 243 0.130722 11 N px
59 0.105707 3 O pz 249 -0.103478 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.811765D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182839 7 N py 36 0.172198 2 N pz
99 0.166716 5 C py 127 0.166657 6 N pz
128 0.135103 6 N s 126 -0.133332 6 N py
174 0.131743 8 H s 149 0.126876 7 N py
154 -0.122571 7 N pz 32 0.116315 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.526883D-01
MO Center= -2.7D-01, -1.0D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.159980 2 N py 98 0.149038 5 C px
125 0.135454 6 N px 36 0.129986 2 N pz
154 0.123938 7 N pz 61 0.117805 3 O px
31 0.104649 2 N py 34 0.099172 2 N px
40 0.097556 2 N pz 126 0.096921 6 N py
Vector 23 Occ=2.000000D+00 E=-9.418040D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258869 11 N py 153 0.197642 7 N py
190 -0.188896 9 C py 265 -0.187360 12 H s
240 0.176221 11 N py 159 0.138641 7 N s
149 0.131938 7 N py 264 -0.132037 12 H s
186 -0.128891 9 C py 248 0.115342 11 N py
Vector 24 Occ=2.000000D+00 E=-9.119000D-01
MO Center= -1.7D-01, 2.6D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185675 7 N px 61 -0.145237 3 O px
64 0.131965 3 O s 125 0.131397 6 N px
36 -0.129011 2 N pz 156 0.128734 7 N px
148 0.119897 7 N px 127 0.107002 6 N pz
189 0.106620 9 C px 35 -0.104925 2 N py
Vector 25 Occ=2.000000D+00 E=-8.833393D-01
MO Center= -5.4D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.267883 1 O px 10 0.261815 1 O s
6 0.192200 1 O s 11 0.192619 1 O px
64 0.186756 3 O s 3 0.185810 1 O px
63 -0.175946 3 O pz 37 -0.151824 2 N s
60 0.150850 3 O s 275 -0.132087 13 H s
Vector 26 Occ=2.000000D+00 E=-8.549926D-01
MO Center= 1.3D+00, 8.4D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433381 10 O s 215 0.294794 10 O s
218 -0.287482 10 O pz 188 -0.223065 9 C s
214 -0.208085 10 O pz 192 -0.183668 9 C s
216 0.168630 10 O px 191 0.165720 9 C pz
222 -0.148832 10 O pz 212 0.121481 10 O px
Vector 27 Occ=2.000000D+00 E=-8.189456D-01
MO Center= 6.1D-01, 7.3D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.187995 10 O px 189 0.183357 9 C px
125 -0.160764 6 N px 243 0.157583 11 N px
152 -0.150948 7 N px 220 0.143268 10 O px
212 0.126569 10 O px 185 0.123916 9 C px
247 0.122549 11 N px 218 0.120398 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.008531D-01
MO Center= -4.4D-01, -6.3D-01, 8.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.194532 3 O px 64 0.193093 3 O s
9 0.191520 1 O pz 13 0.163117 1 O pz
10 -0.148029 1 O s 65 -0.137794 3 O px
7 -0.134516 1 O px 57 -0.134969 3 O px
5 0.131412 1 O pz 62 0.129061 3 O py
Vector 29 Occ=2.000000D+00 E=-7.927881D-01
MO Center= -1.9D-01, 7.8D-01, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.364205 6 N s 124 0.210199 6 N s
126 0.172959 6 N py 127 0.162787 6 N pz
217 0.162547 10 O py 101 -0.146416 5 C s
125 -0.146412 6 N px 155 -0.137837 7 N s
61 0.131498 3 O px 130 0.122000 6 N py
Vector 30 Occ=2.000000D+00 E=-7.754961D-01
MO Center= 4.1D-02, -9.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.286726 1 O pz 13 0.253085 1 O pz
5 0.196481 1 O pz 243 -0.133622 11 N px
7 0.131888 1 O px 98 -0.131406 5 C px
11 0.107087 1 O px 61 -0.107316 3 O px
216 0.101786 10 O px 102 -0.099602 5 C px
Vector 31 Occ=2.000000D+00 E=-7.690774D-01
MO Center= -6.8D-01, -3.1D-01, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.341193 3 O py 66 0.294753 3 O py
58 0.234776 3 O py 128 -0.130033 6 N s
7 -0.127694 1 O px 105 -0.128232 5 C s
132 -0.118053 6 N s 101 -0.111815 5 C s
243 -0.105158 11 N px 159 0.103125 7 N s
Vector 32 Occ=2.000000D+00 E=-7.040684D-01
MO Center= 9.2D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.353153 10 O py 221 0.285059 10 O py
213 0.242879 10 O py 128 -0.164814 6 N s
159 -0.164473 7 N s 41 0.148285 2 N s
216 -0.124860 10 O px 127 -0.116788 6 N pz
154 0.111848 7 N pz 220 -0.096919 10 O px
Vector 33 Occ=2.000000D+00 E=-6.798392D-01
MO Center= 6.4D-02, -5.1D-01, 9.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.193932 11 N px 34 0.182811 2 N px
247 -0.170698 11 N px 9 -0.162480 1 O pz
38 0.162424 2 N px 13 -0.159139 1 O pz
216 0.147660 10 O px 239 -0.128549 11 N px
245 -0.126335 11 N pz 36 0.124848 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.652106D-01
MO Center= -1.2D-01, 6.5D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.243274 6 N px 125 0.238678 6 N px
156 -0.233485 7 N px 152 -0.223271 7 N px
34 -0.178815 2 N px 38 -0.170718 2 N px
121 0.157291 6 N px 148 -0.145693 7 N px
131 0.134373 6 N pz 158 -0.134717 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.078007D-01
MO Center= -5.1D-02, 2.3D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.413046 5 C px 98 0.304047 5 C px
129 -0.278709 6 N px 104 0.275321 5 C pz
125 -0.213335 6 N px 94 0.192546 5 C px
100 0.189435 5 C pz 38 -0.185564 2 N px
156 0.180520 7 N px 40 -0.172230 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.678063D-01
MO Center= 7.6D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.504084 9 C px 189 0.330606 9 C px
195 0.264433 9 C pz 247 -0.260267 11 N px
220 -0.250111 10 O px 132 0.235431 6 N s
102 0.221662 5 C px 216 -0.212573 10 O px
185 0.211264 9 C px 191 0.184142 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.488607D-01
MO Center= -6.0D-01, -1.1D+00, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.344485 2 N s 68 -0.653913 3 O s
37 0.625368 2 N s 64 -0.469960 3 O s
14 -0.398391 1 O s 10 -0.384615 1 O s
84 0.363681 4 H s 132 -0.342876 6 N s
33 0.236654 2 N s 101 -0.227967 5 C s
Vector 38 Occ=0.000000D+00 E=-3.426597D-01
MO Center= -4.2D-01, -7.5D-01, 8.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.629537 6 N s 68 0.535338 3 O s
14 -0.508561 1 O s 276 0.434800 13 H s
10 -0.404978 1 O s 246 -0.374337 11 N s
159 -0.361284 7 N s 128 0.328190 6 N s
64 0.315012 3 O s 103 -0.306313 5 C py
Vector 39 Occ=0.000000D+00 E=-3.229823D-01
MO Center= 2.9D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.834424 6 N s 196 -0.683977 9 C s
41 0.672446 2 N s 155 0.563211 7 N s
37 0.516902 2 N s 246 0.496553 11 N s
192 -0.482063 9 C s 162 -0.406523 7 N pz
266 -0.404837 12 H s 14 -0.374282 1 O s
Vector 40 Occ=0.000000D+00 E=-3.092948D-01
MO Center= -5.1D-01, -5.4D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.183908 2 N s 37 0.892454 2 N s
159 -0.744096 7 N s 105 -0.731806 5 C s
175 0.471248 8 H s 84 -0.374111 4 H s
33 0.353594 2 N s 276 -0.349439 13 H s
155 -0.346924 7 N s 250 -0.309966 11 N s
Vector 41 Occ=0.000000D+00 E=-2.901537D-01
MO Center= -4.4D-02, 8.7D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.659715 2 N s 175 -0.661405 8 H s
105 0.610168 5 C s 159 0.502341 7 N s
132 -0.490368 6 N s 84 -0.424782 4 H s
155 0.376742 7 N s 176 -0.347898 8 H s
192 -0.329469 9 C s 44 -0.320390 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.842154D-01
MO Center= 1.3D-01, -4.5D-01, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.689166 5 C s 196 0.600564 9 C s
266 -0.577863 12 H s 276 -0.551930 13 H s
192 -0.488181 9 C s 108 0.405926 5 C pz
223 -0.371726 10 O s 101 -0.332730 5 C s
135 -0.321639 6 N pz 41 0.299359 2 N s
Vector 43 Occ=0.000000D+00 E=-2.586139D-01
MO Center= -3.7D-01, -1.1D+00, 6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312894 6 N s 196 -0.885349 9 C s
159 -0.827064 7 N s 84 0.699678 4 H s
276 -0.604394 13 H s 266 0.535446 12 H s
14 0.484783 1 O s 250 -0.477555 11 N s
68 -0.473469 3 O s 246 -0.439828 11 N s
Vector 44 Occ=0.000000D+00 E=-2.425424D-01
MO Center= 2.1D-01, 1.7D-01, -6.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.673812 9 C s 105 -0.864032 5 C s
132 -0.859233 6 N s 192 0.819402 9 C s
108 0.722263 5 C pz 162 0.525833 7 N pz
253 0.489331 11 N pz 199 0.464534 9 C pz
250 0.453175 11 N s 106 0.350951 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385410D-01
MO Center= 2.2D-01, 6.0D-01, -4.1D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.262236 9 C s 105 -1.056289 5 C s
192 0.873450 9 C s 68 -0.818592 3 O s
14 0.768088 1 O s 84 0.688223 4 H s
107 -0.636877 5 C py 276 -0.604201 13 H s
108 -0.472689 5 C pz 44 0.459078 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309043D-01
MO Center= 5.2D-01, 3.3D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.439507 5 C pz 41 -1.289038 2 N s
106 -0.978502 5 C px 276 -0.681153 13 H s
107 -0.667202 5 C py 159 -0.665865 7 N s
199 0.630048 9 C pz 196 0.610849 9 C s
14 0.539538 1 O s 223 0.530652 10 O s
Vector 47 Occ=0.000000D+00 E=-2.130138D-01
MO Center= 4.0D-02, -1.5D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.043117 2 N s 132 -1.964231 6 N s
107 1.736783 5 C py 159 1.254965 7 N s
14 -1.111640 1 O s 101 0.974445 5 C s
196 -0.812311 9 C s 108 -0.682939 5 C pz
42 0.448881 2 N px 267 -0.437277 12 H s
Vector 48 Occ=0.000000D+00 E=-1.923874D-01
MO Center= 6.7D-02, 6.2D-01, 7.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.592778 6 N s 159 -6.328446 7 N s
162 -1.984522 7 N pz 135 -1.866006 6 N pz
105 1.435288 5 C s 107 -1.439459 5 C py
161 1.233741 7 N py 41 1.022722 2 N s
252 0.990237 11 N py 133 0.799990 6 N px
Vector 49 Occ=0.000000D+00 E=-1.894252D-01
MO Center= -3.9D-01, 1.4D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.588769 7 N s 132 3.403204 6 N s
160 1.062824 7 N px 135 -1.008279 6 N pz
162 -0.963666 7 N pz 107 -0.898332 5 C py
134 0.860354 6 N py 253 -0.861103 11 N pz
133 0.806380 6 N px 105 0.667308 5 C s
Vector 50 Occ=0.000000D+00 E=-1.802557D-01
MO Center= -1.5D-01, -5.9D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.562220 6 N s 159 -2.468296 7 N s
196 -1.238723 9 C s 162 -1.218068 7 N pz
105 1.065027 5 C s 41 1.048303 2 N s
42 -0.979471 2 N px 276 0.929419 13 H s
251 0.813558 11 N px 14 -0.799945 1 O s
Vector 51 Occ=0.000000D+00 E=-1.731342D-01
MO Center= 2.2D-01, 6.5D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.804821 5 C pz 159 -2.068425 7 N s
250 1.835983 11 N s 68 1.563320 3 O s
84 -1.316056 4 H s 41 -1.225704 2 N s
134 1.222188 6 N py 132 1.173302 6 N s
162 -0.928698 7 N pz 199 -0.873096 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.602943D-01
MO Center= 1.8D-01, -6.2D-01, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.095375 9 C s 198 -1.406781 9 C py
101 -1.374619 5 C s 108 1.360859 5 C pz
159 -1.278438 7 N s 276 1.224150 13 H s
199 0.981682 9 C pz 14 -0.975519 1 O s
161 0.866802 7 N py 132 0.822931 6 N s
Vector 53 Occ=0.000000D+00 E=-1.566535D-01
MO Center= 9.0D-01, -6.1D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.009782 2 N s 252 -1.965157 11 N py
108 -1.255551 5 C pz 196 -1.256497 9 C s
198 1.125481 9 C py 14 -1.047641 1 O s
132 1.032360 6 N s 107 1.024408 5 C py
267 -1.002489 12 H s 106 0.974202 5 C px
Vector 54 Occ=0.000000D+00 E=-1.525216D-01
MO Center= -1.9D-01, 3.6D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.840503 5 C pz 196 3.372512 9 C s
41 -3.238856 2 N s 159 -3.065774 7 N s
106 -2.900592 5 C px 135 -1.600454 6 N pz
132 1.414815 6 N s 198 1.269036 9 C py
267 1.167992 12 H s 250 0.974296 11 N s
Vector 55 Occ=0.000000D+00 E=-1.485167D-01
MO Center= -6.4D-01, -1.1D-01, 1.8D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.287955 7 N s 41 4.228013 2 N s
132 -3.671407 6 N s 68 -2.538534 3 O s
44 2.082459 2 N pz 162 1.739553 7 N pz
14 -1.401541 1 O s 85 -1.340754 4 H s
135 1.285752 6 N pz 43 -1.232736 2 N py
Vector 56 Occ=0.000000D+00 E=-1.282304D-01
MO Center= -6.6D-01, -7.2D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.442956 6 N s 107 1.983706 5 C py
105 1.749974 5 C s 159 -1.443128 7 N s
161 1.445781 7 N py 44 1.324950 2 N pz
134 -1.303769 6 N py 199 -0.964114 9 C pz
135 -0.936878 6 N pz 252 -0.925171 11 N py
Vector 57 Occ=0.000000D+00 E=-1.252715D-01
MO Center= -3.6D-02, -1.3D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.441198 7 N s 132 -3.360858 6 N s
105 3.128218 5 C s 161 -1.659410 7 N py
176 1.610598 8 H s 250 -1.609620 11 N s
107 -1.557788 5 C py 43 -1.546144 2 N py
162 1.537322 7 N pz 41 -1.505487 2 N s
Vector 58 Occ=0.000000D+00 E=-1.154898D-01
MO Center= 7.7D-01, -6.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.825289 9 C s 267 -2.862960 12 H s
68 1.827307 3 O s 42 1.589333 2 N px
41 -1.540541 2 N s 132 1.402213 6 N s
252 -1.351917 11 N py 107 -1.239197 5 C py
250 -1.242247 11 N s 159 -1.210214 7 N s
Vector 59 Occ=0.000000D+00 E=-1.133637D-01
MO Center= -7.9D-01, 8.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.142765 11 N s 43 -2.433123 2 N py
132 1.908593 6 N s 14 -1.873563 1 O s
176 -1.781622 8 H s 42 1.628437 2 N px
159 -1.600814 7 N s 107 1.532730 5 C py
105 -1.478659 5 C s 160 1.383709 7 N px
Vector 60 Occ=0.000000D+00 E=-1.087532D-01
MO Center= 2.9D-01, 4.7D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.388594 9 C s 108 6.779161 5 C pz
105 -6.671633 5 C s 132 4.598910 6 N s
199 4.611552 9 C pz 41 -4.324708 2 N s
159 -4.312346 7 N s 106 -3.211363 5 C px
107 -2.511235 5 C py 198 -2.274989 9 C py
Vector 61 Occ=0.000000D+00 E=-1.019549D-01
MO Center= 2.1D-01, 1.2D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.106779 5 C s 132 -5.980990 6 N s
159 5.605149 7 N s 196 -3.770506 9 C s
108 -3.134216 5 C pz 199 -2.953717 9 C pz
106 2.053090 5 C px 176 -1.900262 8 H s
68 -1.555615 3 O s 162 1.531227 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.006159D-01
MO Center= 3.4D-02, -4.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.276933 9 C s 43 4.418061 2 N py
107 -4.163485 5 C py 14 3.151743 1 O s
105 -3.065252 5 C s 41 -2.847793 2 N s
108 2.544388 5 C pz 159 -2.441490 7 N s
267 -2.368469 12 H s 134 2.044864 6 N py
Vector 63 Occ=0.000000D+00 E=-9.307396D-02
MO Center= -3.4D-01, 3.1D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.618781 5 C s 196 -7.009045 9 C s
159 -5.278521 7 N s 132 4.201775 6 N s
135 -3.474578 6 N pz 250 -2.682055 11 N s
107 2.449944 5 C py 160 2.297955 7 N px
199 -2.194762 9 C pz 162 -2.161520 7 N pz
Vector 64 Occ=0.000000D+00 E=-8.539133D-02
MO Center= -1.6D-01, -6.1D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.813055 9 C s 108 6.423085 5 C pz
41 -5.485691 2 N s 107 -5.231980 5 C py
105 -5.114640 5 C s 44 -3.090904 2 N pz
159 -3.029830 7 N s 250 -3.002553 11 N s
106 -2.908104 5 C px 199 2.899402 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.078060D-02
MO Center= 1.9D-01, -1.9D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.535140 5 C px 14 2.752674 1 O s
68 -2.661488 3 O s 42 -2.348279 2 N px
108 2.304861 5 C pz 43 2.020608 2 N py
251 -2.024582 11 N px 133 -1.880295 6 N px
196 1.865600 9 C s 132 -1.165058 6 N s
Vector 66 Occ=0.000000D+00 E=-6.411710D-02
MO Center= -9.6D-02, -9.2D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.944525 7 N s 105 -5.192025 5 C s
41 4.621458 2 N s 43 -3.563316 2 N py
44 -2.073953 2 N pz 276 -2.076162 13 H s
14 -1.828125 1 O s 16 -1.794444 1 O py
108 1.664379 5 C pz 198 -1.656538 9 C py
Vector 67 Occ=0.000000D+00 E=-5.574934D-02
MO Center= 2.1D-01, 2.0D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.994649 7 N s 132 -7.932569 6 N s
105 -7.363144 5 C s 41 4.115119 2 N s
107 -3.504882 5 C py 43 3.064339 2 N py
162 2.993462 7 N pz 135 2.442692 6 N pz
250 2.335340 11 N s 196 1.989644 9 C s
Vector 68 Occ=0.000000D+00 E=-5.282638D-02
MO Center= 1.8D-01, -4.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.527552 9 C s 250 -6.047665 11 N s
41 -5.906722 2 N s 105 2.965853 5 C s
101 2.615981 5 C s 132 -2.453918 6 N s
252 -2.154487 11 N py 267 -2.124998 12 H s
108 2.072707 5 C pz 199 1.925503 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.886484D-02
MO Center= -8.6D-02, -7.9D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.090562 9 C s 42 2.576240 2 N px
107 2.524300 5 C py 159 2.262756 7 N s
253 2.202642 11 N pz 43 -2.132367 2 N py
105 -2.097517 5 C s 250 -2.031903 11 N s
15 -1.985159 1 O px 132 -1.994611 6 N s
Vector 70 Occ=0.000000D+00 E=-3.890178D-02
MO Center= -1.8D-01, -5.9D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.238119 2 N px 276 -2.760467 13 H s
15 -2.493961 1 O px 198 2.456871 9 C py
267 2.276016 12 H s 161 -2.133291 7 N py
43 -2.109574 2 N py 252 1.966411 11 N py
132 -1.914099 6 N s 196 -1.876900 9 C s
Vector 71 Occ=0.000000D+00 E=-3.691543D-02
MO Center= 3.9D-01, -9.3D-02, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.076532 5 C s 196 -13.569196 9 C s
159 8.214793 7 N s 41 -7.723159 2 N s
253 -5.373408 11 N pz 108 -5.107123 5 C pz
199 -3.213760 9 C pz 251 3.215262 11 N px
68 3.177710 3 O s 134 -3.077287 6 N py
Vector 72 Occ=0.000000D+00 E=-2.964765D-02
MO Center= -3.1D-01, -9.2D-01, 9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.349966 7 N s 132 9.475869 6 N s
250 6.296941 11 N s 41 -5.746467 2 N s
44 5.003206 2 N pz 135 -3.706548 6 N pz
14 3.449967 1 O s 43 2.688978 2 N py
106 -2.249199 5 C px 162 -2.208178 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.063703D-02
MO Center= 1.2D-01, 1.4D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.768074 2 N s 108 -5.565887 5 C pz
132 -5.491093 6 N s 107 5.410203 5 C py
105 -5.266019 5 C s 252 -4.231473 11 N py
198 4.153406 9 C py 44 -3.448505 2 N pz
159 -3.263844 7 N s 43 2.739974 2 N py
Vector 74 Occ=0.000000D+00 E=-1.450586D-02
MO Center= -7.8D-01, -2.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -9.885921 11 N s 41 9.147599 2 N s
108 -9.127439 5 C pz 196 -8.277869 9 C s
159 7.220973 7 N s 132 -6.893308 6 N s
105 6.688054 5 C s 106 5.454506 5 C px
135 4.953918 6 N pz 162 3.688998 7 N pz
Vector 75 Occ=0.000000D+00 E=-5.450134D-03
MO Center= 2.4D-01, 4.0D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.964261 11 N s 132 -10.094540 6 N s
108 5.910514 5 C pz 105 -5.439149 5 C s
162 5.428349 7 N pz 198 4.333129 9 C py
159 4.042831 7 N s 196 3.897350 9 C s
161 -3.714222 7 N py 266 -3.142768 12 H s
Vector 76 Occ=0.000000D+00 E= 1.147073D-02
MO Center= 2.1D-02, 4.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.326596 2 N py 159 7.627625 7 N s
14 7.356217 1 O s 42 -6.498432 2 N px
107 -6.414958 5 C py 68 -6.317418 3 O s
250 -5.566888 11 N s 106 4.385507 5 C px
44 4.199170 2 N pz 108 -3.702113 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.558245D-02
MO Center= -3.3D-01, 3.1D-01, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.355346 2 N s 132 -9.849677 6 N s
107 7.155735 5 C py 196 -5.915830 9 C s
105 4.667583 5 C s 84 -3.682516 4 H s
71 3.337954 3 O pz 159 3.349805 7 N s
44 -2.553751 2 N pz 14 -2.532387 1 O s
Vector 78 Occ=0.000000D+00 E= 2.974343D-02
MO Center= 2.5D-02, 5.5D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.816858 6 N s 196 22.420428 9 C s
159 -18.110137 7 N s 41 -17.181931 2 N s
108 16.528359 5 C pz 105 -16.396795 5 C s
107 -7.864447 5 C py 135 -6.245259 6 N pz
106 -5.815688 5 C px 250 4.840644 11 N s
Vector 79 Occ=0.000000D+00 E= 3.713557D-02
MO Center= 7.3D-01, 6.5D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.480197 6 N s 159 -11.004746 7 N s
106 -4.084332 5 C px 41 -3.905469 2 N s
196 3.186068 9 C s 135 -2.585314 6 N pz
162 -2.499780 7 N pz 197 2.295665 9 C px
199 2.258505 9 C pz 224 -2.185105 10 O px
Vector 80 Occ=0.000000D+00 E= 4.137732D-02
MO Center= 5.5D-02, 3.9D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.281654 6 N py 43 5.163097 2 N py
266 4.599838 12 H s 252 4.300578 11 N py
107 -3.569193 5 C py 14 3.187820 1 O s
250 -3.166891 11 N s 159 -2.604725 7 N s
192 -2.411573 9 C s 161 -2.372920 7 N py
Vector 81 Occ=0.000000D+00 E= 5.581818D-02
MO Center= -1.5D-02, -2.0D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.755212 7 N s 132 31.775332 6 N s
41 22.805830 2 N s 135 -9.592413 6 N pz
108 -9.520670 5 C pz 196 -9.515347 9 C s
162 -9.037419 7 N pz 14 -8.021869 1 O s
68 -6.160594 3 O s 44 5.984678 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.553898D-02
MO Center= 6.5D-01, 9.8D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.683323 2 N s 223 -7.660823 10 O s
196 -4.833618 9 C s 105 4.793921 5 C s
134 4.610608 6 N py 162 -4.329899 7 N pz
43 4.299542 2 N py 68 -3.658175 3 O s
159 3.542362 7 N s 108 -3.254000 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.259144D-02
MO Center= 2.4D-01, 1.0D+00, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.612210 7 N s 132 -20.157144 6 N s
161 -13.860425 7 N py 250 -10.205307 11 N s
252 -8.377295 11 N py 43 6.274457 2 N py
162 5.753584 7 N pz 44 -4.940369 2 N pz
175 4.713494 8 H s 107 -4.615945 5 C py
Vector 84 Occ=0.000000D+00 E= 8.792434D-02
MO Center= 1.0D+00, 8.5D-01, -1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -49.185789 7 N s 132 45.297602 6 N s
135 -15.050376 6 N pz 162 -13.907829 7 N pz
105 -12.320413 5 C s 196 11.027009 9 C s
134 10.623042 6 N py 160 8.141432 7 N px
43 7.186609 2 N py 199 6.827696 9 C pz
Vector 85 Occ=0.000000D+00 E= 8.867242D-02
MO Center= 8.1D-01, 3.4D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 31.380297 5 C s 196 -30.966527 9 C s
108 -15.078469 5 C pz 199 -11.272751 9 C pz
14 10.436050 1 O s 106 8.848732 5 C px
159 -8.369169 7 N s 42 -6.868057 2 N px
43 6.848871 2 N py 134 5.755777 6 N py
Vector 86 Occ=0.000000D+00 E= 9.437393D-02
MO Center= 5.5D-01, 4.8D-02, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.675893 11 N py 159 -5.390932 7 N s
266 5.147877 12 H s 198 4.421605 9 C py
105 -4.099167 5 C s 14 -3.326294 1 O s
250 3.266074 11 N s 267 3.100215 12 H s
107 -2.769875 5 C py 41 2.662715 2 N s
Vector 87 Occ=0.000000D+00 E= 1.148563D-01
MO Center= 1.6D-01, 3.1D-01, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.239459 7 N s 132 8.622289 6 N s
68 6.383695 3 O s 196 5.001464 9 C s
44 -4.054555 2 N pz 105 -4.056439 5 C s
108 3.122749 5 C pz 135 -3.098034 6 N pz
41 -2.830587 2 N s 134 2.777904 6 N py
Vector 88 Occ=0.000000D+00 E= 1.189733D-01
MO Center= -3.0D-01, -1.1D+00, 9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.883299 2 N s 159 19.659119 7 N s
132 -19.086872 6 N s 68 -14.767304 3 O s
196 -14.493813 9 C s 14 -13.758307 1 O s
108 -10.597008 5 C pz 105 8.491226 5 C s
44 7.734356 2 N pz 107 6.994045 5 C py
Vector 89 Occ=0.000000D+00 E= 1.535280D-01
MO Center= 3.0D-02, -9.8D-03, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.683638 1 O s 159 -9.269173 7 N s
196 9.006041 9 C s 68 -8.868926 3 O s
43 6.942821 2 N py 132 6.752801 6 N s
105 -6.573031 5 C s 223 -6.308012 10 O s
42 -4.822737 2 N px 108 4.503164 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.722662D-01
MO Center= -3.3D-01, -1.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.979784 7 N s 132 -38.545308 6 N s
68 -15.404703 3 O s 135 12.875173 6 N pz
196 -11.439646 9 C s 14 10.835155 1 O s
162 9.054414 7 N pz 105 8.621812 5 C s
43 8.513872 2 N py 108 -5.997234 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.041594D-01
MO Center= -5.6D-01, -1.2D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.357579 7 N s 132 11.180942 6 N s
14 -6.529256 1 O s 43 -6.516934 2 N py
68 5.757456 3 O s 42 4.462531 2 N px
276 -3.967982 13 H s 135 -3.672902 6 N pz
16 -2.988952 1 O py 196 2.972288 9 C s
Vector 92 Occ=0.000000D+00 E= 2.164690D-01
MO Center= -5.9D-01, -1.2D+00, 1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.761207 7 N s 41 12.330645 2 N s
132 -12.023138 6 N s 196 -7.956598 9 C s
108 -6.616354 5 C pz 14 -5.990446 1 O s
43 -5.797232 2 N py 44 5.778412 2 N pz
135 5.796549 6 N pz 105 5.151527 5 C s
Vector 93 Occ=0.000000D+00 E= 2.395487D-01
MO Center= -7.8D-02, -1.6D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.347178 6 N s 159 -13.496693 7 N s
68 11.295969 3 O s 14 -9.225283 1 O s
42 7.014377 2 N px 43 -6.980359 2 N py
41 -6.135816 2 N s 106 -4.527245 5 C px
108 4.509932 5 C pz 135 -4.420358 6 N pz
Vector 94 Occ=0.000000D+00 E= 2.505331D-01
MO Center= 1.3D-01, -6.2D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.233316 11 N s 105 -8.444034 5 C s
159 -7.334865 7 N s 196 6.809658 9 C s
266 -5.721555 12 H s 252 -5.596122 11 N py
132 5.150142 6 N s 253 4.887237 11 N pz
14 4.794384 1 O s 108 4.756055 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.706438D-01
MO Center= 6.3D-02, 5.8D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.620765 6 N s 159 -10.933645 7 N s
250 7.580998 11 N s 14 6.227351 1 O s
135 -6.079243 6 N pz 41 -5.167075 2 N s
42 -5.114662 2 N px 175 -4.656993 8 H s
44 4.130694 2 N pz 162 -4.098219 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.740859D-01
MO Center= 4.9D-01, 2.4D-01, -9.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.537888 13 H s 101 -2.419532 5 C s
84 2.257042 4 H s 196 -2.220081 9 C s
175 2.202120 8 H s 108 -1.961975 5 C pz
161 -1.959423 7 N py 253 -1.844170 11 N pz
43 1.778444 2 N py 159 -1.665761 7 N s
Vector 97 Occ=0.000000D+00 E= 2.768209D-01
MO Center= -2.0D-01, 6.6D-03, 2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.313933 3 O s 14 -4.138891 1 O s
43 -3.753921 2 N py 250 -3.538734 11 N s
42 3.234016 2 N px 101 2.659455 5 C s
196 2.358455 9 C s 266 2.078169 12 H s
16 -1.553871 1 O py 106 -1.499519 5 C px
Vector 98 Occ=0.000000D+00 E= 2.857984D-01
MO Center= 4.3D-01, 4.6D-01, -7.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.223864 11 N s 161 -7.533745 7 N py
175 7.271914 8 H s 266 -6.398541 12 H s
105 -5.464990 5 C s 159 -4.387996 7 N s
104 3.596485 5 C pz 246 3.405390 11 N s
252 -3.216661 11 N py 108 3.071498 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.991834D-01
MO Center= 3.9D-01, -1.4D-01, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.584962 1 O s 68 -5.069507 3 O s
43 4.974219 2 N py 42 -4.696044 2 N px
105 4.531248 5 C s 196 -3.426170 9 C s
175 -2.890314 8 H s 44 2.504554 2 N pz
161 2.415604 7 N py 106 2.143349 5 C px
Vector 100 Occ=0.000000D+00 E= 3.169567D-01
MO Center= 1.3D-01, 9.7D-02, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.230865 2 N s 101 -6.280631 5 C s
104 -5.577313 5 C pz 266 -4.477865 12 H s
108 -4.201498 5 C pz 37 3.915919 2 N s
252 -3.918913 11 N py 192 3.818014 9 C s
159 -3.580949 7 N s 251 3.376563 11 N px
Vector 101 Occ=0.000000D+00 E= 3.292664D-01
MO Center= 1.9D-01, 2.7D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.404942 7 N s 105 -8.385548 5 C s
132 -6.131160 6 N s 196 5.593351 9 C s
135 4.925933 6 N pz 250 -4.186978 11 N s
134 -3.485115 6 N py 107 -3.378444 5 C py
198 -2.762004 9 C py 128 2.348793 6 N s
Vector 102 Occ=0.000000D+00 E= 3.398215D-01
MO Center= 2.4D-01, 1.4D+00, -9.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.643498 7 N s 162 1.620862 7 N pz
41 1.362979 2 N s 134 -1.327188 6 N py
132 -1.098439 6 N s 128 0.895602 6 N s
160 0.851873 7 N px 135 0.846382 6 N pz
101 -0.807777 5 C s 266 -0.796608 12 H s
Vector 103 Occ=0.000000D+00 E= 3.545153D-01
MO Center= 4.9D-02, 4.7D-02, -6.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.533750 5 C s 159 -7.448251 7 N s
250 6.943133 11 N s 194 5.428751 9 C py
132 4.331689 6 N s 68 -3.384783 3 O s
103 -3.363931 5 C py 37 -3.003416 2 N s
253 -2.891920 11 N pz 249 -2.864518 11 N pz
Vector 104 Occ=0.000000D+00 E= 3.677642D-01
MO Center= -2.0D-01, -3.0D-01, 6.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.124880 1 O s 43 5.507220 2 N py
250 5.237231 11 N s 132 -3.557237 6 N s
159 3.505867 7 N s 41 -3.359385 2 N s
195 -3.320054 9 C pz 105 -2.827288 5 C s
252 2.767994 11 N py 101 -2.655398 5 C s
Vector 105 Occ=0.000000D+00 E= 3.748550D-01
MO Center= 9.1D-02, 2.1D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.701482 2 N s 196 -8.197752 9 C s
14 -7.511223 1 O s 68 -6.210251 3 O s
104 5.311449 5 C pz 105 5.088811 5 C s
192 4.548091 9 C s 108 -4.251213 5 C pz
43 -3.681464 2 N py 107 3.471610 5 C py
Vector 106 Occ=0.000000D+00 E= 3.808595D-01
MO Center= -1.4D-01, 4.8D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.019928 5 C s 105 4.863384 5 C s
68 -4.100357 3 O s 103 -3.726695 5 C py
250 -3.730576 11 N s 44 3.124043 2 N pz
107 -2.987000 5 C py 162 2.984567 7 N pz
128 2.800441 6 N s 37 -2.507636 2 N s
Vector 107 Occ=0.000000D+00 E= 4.167574D-01
MO Center= 9.4D-03, -5.8D-02, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 16.005513 5 C s 196 -11.791652 9 C s
101 10.219532 5 C s 108 -9.173668 5 C pz
250 -7.865756 11 N s 132 -7.280600 6 N s
223 5.702605 10 O s 44 4.945864 2 N pz
246 -4.806128 11 N s 14 4.481793 1 O s
Vector 108 Occ=0.000000D+00 E= 4.220649D-01
MO Center= 1.5D-01, 1.8D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.479976 5 C s 196 -6.423451 9 C s
41 -6.206388 2 N s 101 4.205011 5 C s
159 4.073781 7 N s 44 3.640912 2 N pz
108 -3.615785 5 C pz 14 2.936557 1 O s
175 -2.726013 8 H s 161 2.472740 7 N py
Vector 109 Occ=0.000000D+00 E= 4.354210D-01
MO Center= -8.3D-02, 2.4D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.301418 2 N s 252 -7.265977 11 N py
161 -6.457433 7 N py 101 6.163178 5 C s
134 5.568388 6 N py 250 -5.537234 11 N s
159 -5.275951 7 N s 68 -5.126508 3 O s
107 4.888457 5 C py 175 4.895404 8 H s
Vector 110 Occ=0.000000D+00 E= 4.499612D-01
MO Center= -1.6D-01, 7.2D-01, 6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.971083 2 N s 159 -5.233690 7 N s
43 4.825821 2 N py 135 -3.955226 6 N pz
68 -3.363512 3 O s 42 -3.310972 2 N px
132 3.302996 6 N s 192 -3.248274 9 C s
134 3.088672 6 N py 223 2.974854 10 O s
Vector 111 Occ=0.000000D+00 E= 4.598133D-01
MO Center= -1.4D-01, 6.7D-02, 1.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.066451 9 C s 223 -6.487476 10 O s
192 6.038772 9 C s 105 -4.926767 5 C s
68 4.167492 3 O s 101 4.174120 5 C s
108 4.188014 5 C pz 43 -4.143090 2 N py
195 -3.951526 9 C pz 132 -3.538099 6 N s
Vector 112 Occ=0.000000D+00 E= 4.812344D-01
MO Center= 3.2D-01, -3.4D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.297470 9 C s 250 -5.902752 11 N s
101 5.855497 5 C s 223 -5.873745 10 O s
196 4.840851 9 C s 103 3.465161 5 C py
252 -3.472548 11 N py 219 -3.212862 10 O s
248 -2.903254 11 N py 195 -2.567263 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.866881D-01
MO Center= 2.2D-02, -1.2D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.927512 6 N s 159 -4.456528 7 N s
196 4.151116 9 C s 41 -4.020992 2 N s
192 2.336531 9 C s 252 -2.267583 11 N py
253 2.269334 11 N pz 134 2.225320 6 N py
135 -2.158687 6 N pz 162 -2.130815 7 N pz
Vector 114 Occ=0.000000D+00 E= 4.943962D-01
MO Center= 5.7D-02, -1.6D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.936281 6 N s 159 -17.173791 7 N s
41 -11.452998 2 N s 135 -7.354523 6 N pz
196 6.268030 9 C s 103 -5.725942 5 C py
108 4.873949 5 C pz 162 -4.630044 7 N pz
133 3.326160 6 N px 134 3.250716 6 N py
Vector 115 Occ=0.000000D+00 E= 5.115709D-01
MO Center= -7.2D-01, -2.2D-01, 1.4D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.070360 7 N s 132 -16.009611 6 N s
105 8.051752 5 C s 196 -5.950119 9 C s
41 -4.691526 2 N s 135 4.665391 6 N pz
101 4.491445 5 C s 128 -3.442802 6 N s
161 -3.365947 7 N py 68 -2.557671 3 O s
Vector 116 Occ=0.000000D+00 E= 5.194115D-01
MO Center= -1.8D-01, 8.2D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.761981 6 N s 159 -16.264586 7 N s
223 -7.298251 10 O s 162 -5.742069 7 N pz
250 4.944584 11 N s 135 -4.857701 6 N pz
195 -4.749913 9 C pz 41 4.351671 2 N s
105 -4.352283 5 C s 134 3.974587 6 N py
Vector 117 Occ=0.000000D+00 E= 5.335877D-01
MO Center= 3.0D-01, 4.4D-03, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.572456 7 N s 132 -10.362185 6 N s
192 -8.711050 9 C s 41 -7.305028 2 N s
196 -7.277799 9 C s 250 7.200504 11 N s
105 3.787786 5 C s 161 -3.713083 7 N py
157 -3.627713 7 N py 248 3.240477 11 N py
Vector 118 Occ=0.000000D+00 E= 5.491126D-01
MO Center= 2.6D-01, 2.2D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.263497 7 N s 132 5.991767 6 N s
223 -2.284638 10 O s 162 -2.127237 7 N pz
135 -2.090706 6 N pz 134 1.844159 6 N py
192 1.806037 9 C s 196 1.778852 9 C s
68 1.432153 3 O s 160 1.338411 7 N px
Vector 119 Occ=0.000000D+00 E= 5.614777D-01
MO Center= 2.9D-03, -1.2D-01, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.155425 7 N s 132 -4.322963 6 N s
196 -2.778530 9 C s 194 -2.161257 9 C py
135 1.589471 6 N pz 248 1.518159 11 N py
108 -1.508601 5 C pz 192 -1.503435 9 C s
249 1.377250 11 N pz 156 1.351151 7 N px
Vector 120 Occ=0.000000D+00 E= 5.904598D-01
MO Center= 9.2D-02, -6.0D-02, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.814546 7 N s 132 -11.932057 6 N s
41 -8.752123 2 N s 155 -5.605828 7 N s
250 5.472930 11 N s 162 3.874799 7 N pz
246 -3.549486 11 N s 68 3.199142 3 O s
101 3.196568 5 C s 130 3.162029 6 N py
Vector 121 Occ=0.000000D+00 E= 6.007917D-01
MO Center= -6.7D-01, -6.1D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.448932 3 O s 37 2.387325 2 N s
196 2.134189 9 C s 159 -2.102365 7 N s
103 1.690251 5 C py 101 -1.639035 5 C s
161 1.470404 7 N py 42 1.438280 2 N px
106 -1.443969 5 C px 43 -1.424631 2 N py
Vector 122 Occ=0.000000D+00 E= 6.266068D-01
MO Center= 9.2D-02, -6.2D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.131214 6 N s 159 -5.755199 7 N s
43 5.474198 2 N py 104 -5.472701 5 C pz
105 -5.077640 5 C s 196 4.992068 9 C s
14 4.595727 1 O s 250 -4.535110 11 N s
101 -4.119915 5 C s 41 3.764805 2 N s
Vector 123 Occ=0.000000D+00 E= 6.424027D-01
MO Center= 8.2D-02, 1.5D-01, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.824363 6 N s 250 -5.048322 11 N s
161 -4.485587 7 N py 155 -4.148494 7 N s
252 -3.906292 11 N py 175 3.562192 8 H s
159 -3.517047 7 N s 103 -3.022469 5 C py
64 -2.751960 3 O s 266 -2.714247 12 H s
Vector 124 Occ=0.000000D+00 E= 6.493123D-01
MO Center= -1.3D-01, 2.6D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.291777 6 N s 159 -18.507070 7 N s
196 9.695258 9 C s 105 -8.421186 5 C s
192 5.761495 9 C s 246 -5.080387 11 N s
103 -4.370165 5 C py 108 4.189740 5 C pz
162 -4.096593 7 N pz 37 -4.025696 2 N s
Vector 125 Occ=0.000000D+00 E= 6.783679D-01
MO Center= -4.1D-01, -6.3D-01, 7.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.222941 6 N s 68 -4.025450 3 O s
41 -3.434960 2 N s 107 -3.008471 5 C py
155 -2.866459 7 N s 250 -2.860430 11 N s
192 2.801045 9 C s 196 2.736767 9 C s
103 -2.720997 5 C py 67 2.627817 3 O pz
Vector 126 Occ=0.000000D+00 E= 6.895329D-01
MO Center= 4.8D-01, 1.4D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.810650 11 N s 195 -3.369881 9 C pz
155 3.209653 7 N s 14 2.792287 1 O s
196 -2.753765 9 C s 252 2.617834 11 N py
132 -2.231317 6 N s 246 2.131122 11 N s
105 2.115408 5 C s 192 -1.986579 9 C s
Vector 127 Occ=0.000000D+00 E= 6.983279D-01
MO Center= -3.7D-01, -1.0D+00, 8.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.229175 2 N s 14 -6.260222 1 O s
107 4.229668 5 C py 43 -4.033814 2 N py
103 3.932226 5 C py 64 3.316077 3 O s
108 -3.300646 5 C pz 196 -3.261867 9 C s
68 3.138132 3 O s 39 -2.988360 2 N py
Vector 128 Occ=0.000000D+00 E= 7.016643D-01
MO Center= 2.3D-01, 2.0D-01, -4.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.189883 5 C s 159 7.486435 7 N s
132 -7.088954 6 N s 246 -6.793191 11 N s
196 3.451411 9 C s 195 3.282782 9 C pz
223 3.271915 10 O s 175 -2.833384 8 H s
128 -2.547537 6 N s 105 -2.501591 5 C s
Vector 129 Occ=0.000000D+00 E= 7.157689D-01
MO Center= 1.9D-01, 4.1D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.207152 7 N s 132 -11.954583 6 N s
196 -10.098923 9 C s 105 7.026783 5 C s
161 -6.796032 7 N py 108 -5.444218 5 C pz
41 5.405579 2 N s 101 5.303927 5 C s
250 -4.594087 11 N s 37 -4.485948 2 N s
Vector 130 Occ=0.000000D+00 E= 7.241607D-01
MO Center= -9.3D-01, -1.6D-01, 1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.375906 6 N s 159 -5.323738 7 N s
41 4.766797 2 N s 108 -4.655525 5 C pz
196 -4.341437 9 C s 192 -3.972197 9 C s
68 -3.648388 3 O s 14 3.510393 1 O s
39 3.397928 2 N py 103 -3.080957 5 C py
Vector 131 Occ=0.000000D+00 E= 7.435645D-01
MO Center= -9.7D-02, -6.4D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.427847 1 O s 196 -4.648936 9 C s
68 -4.399765 3 O s 39 3.870850 2 N py
43 3.649005 2 N py 192 -3.659342 9 C s
250 3.481854 11 N s 101 -3.194712 5 C s
155 3.156571 7 N s 159 -3.147262 7 N s
Vector 132 Occ=0.000000D+00 E= 7.702619D-01
MO Center= -2.9D-01, -3.1D-01, 7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.227457 7 N s 132 -8.819646 6 N s
101 6.064189 5 C s 135 4.888186 6 N pz
134 -4.027440 6 N py 246 -3.326360 11 N s
162 3.174603 7 N pz 38 -2.925889 2 N px
68 -2.911480 3 O s 196 2.737473 9 C s
Vector 133 Occ=0.000000D+00 E= 7.863606D-01
MO Center= 9.0D-02, -8.5D-03, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.379730 6 N s 159 -14.021272 7 N s
192 5.503543 9 C s 14 -4.719267 1 O s
68 4.375290 3 O s 101 -4.369476 5 C s
135 -4.267643 6 N pz 43 -3.509161 2 N py
162 -3.156922 7 N pz 38 2.785122 2 N px
Vector 134 Occ=0.000000D+00 E= 7.940288D-01
MO Center= -4.0D-01, -2.8D-01, 6.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.911316 6 N s 159 -9.157586 7 N s
101 6.515660 5 C s 68 -4.763346 3 O s
246 -4.719191 11 N s 44 4.675540 2 N pz
161 4.185472 7 N py 155 2.892700 7 N s
42 -2.870694 2 N px 103 -2.765678 5 C py
Vector 135 Occ=0.000000D+00 E= 8.128463D-01
MO Center= 1.0D+00, 5.9D-01, -2.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.119858 3 O s 192 3.417348 9 C s
42 2.789427 2 N px 132 2.598653 6 N s
220 2.222974 10 O px 159 -2.175646 7 N s
44 -1.876683 2 N pz 41 -1.665765 2 N s
106 -1.648363 5 C px 223 -1.626854 10 O s
Vector 136 Occ=0.000000D+00 E= 8.147396D-01
MO Center= 1.5D-04, -1.5D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.135290 6 N s 159 -6.793025 7 N s
37 -5.516296 2 N s 14 5.173139 1 O s
41 -4.985663 2 N s 68 2.862418 3 O s
135 -2.434473 6 N pz 10 2.235638 1 O s
192 -2.206688 9 C s 43 2.120119 2 N py
Vector 137 Occ=0.000000D+00 E= 8.241835D-01
MO Center= 1.2D+00, 5.7D-01, -2.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.837248 9 C s 105 8.310511 5 C s
196 -6.884071 9 C s 223 -5.955428 10 O s
159 5.696021 7 N s 132 -5.356442 6 N s
219 -4.993558 10 O s 199 -4.490011 9 C pz
104 -4.309837 5 C pz 108 -4.325673 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.445221D-01
MO Center= 7.9D-01, 4.4D-01, -1.5D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.273552 5 C s 246 -3.562530 11 N s
196 -3.297359 9 C s 101 2.835683 5 C s
198 2.797127 9 C py 103 -2.425597 5 C py
192 2.301473 9 C s 108 -2.204571 5 C pz
132 -1.996757 6 N s 221 1.909395 10 O py
Vector 139 Occ=0.000000D+00 E= 8.605956D-01
MO Center= 2.2D-01, 5.9D-01, -4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.320552 7 N s 132 -3.213357 6 N s
14 -1.627862 1 O s 135 1.608923 6 N pz
134 -1.547132 6 N py 37 1.270808 2 N s
162 1.268597 7 N pz 105 -1.227295 5 C s
43 -1.114967 2 N py 102 -1.021144 5 C px
Vector 140 Occ=0.000000D+00 E= 8.993402D-01
MO Center= 1.2D-01, 3.4D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.026094 6 N s 159 -8.500315 7 N s
105 -6.984749 5 C s 196 6.029253 9 C s
155 5.938966 7 N s 250 5.626338 11 N s
103 5.542913 5 C py 128 -5.223959 6 N s
246 5.228087 11 N s 192 -4.596762 9 C s
Vector 141 Occ=0.000000D+00 E= 9.115355D-01
MO Center= -1.7D-01, -1.0D-01, 6.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.587725 7 N s 132 12.201940 6 N s
101 5.826930 5 C s 68 4.498162 3 O s
135 -4.032880 6 N pz 128 -3.845358 6 N s
196 3.578556 9 C s 162 -3.312798 7 N pz
155 2.898934 7 N s 41 -2.800409 2 N s
Vector 142 Occ=0.000000D+00 E= 9.361338D-01
MO Center= 1.8D-02, -2.7D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.599266 5 C s 192 -5.920789 9 C s
249 -5.369661 11 N pz 104 -5.327736 5 C pz
128 -4.811464 6 N s 155 3.639089 7 N s
195 -3.631747 9 C pz 196 3.639086 9 C s
14 3.389427 1 O s 247 3.269962 11 N px
Vector 143 Occ=0.000000D+00 E= 9.602106D-01
MO Center= -2.4D-01, -6.0D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.710359 7 N s 37 -5.875792 2 N s
104 5.445516 5 C pz 132 -4.852706 6 N s
246 4.763504 11 N s 250 4.518802 11 N s
196 -4.279205 9 C s 105 3.732771 5 C s
192 -3.411394 9 C s 41 -3.372826 2 N s
Vector 144 Occ=0.000000D+00 E= 9.854684D-01
MO Center= -3.9D-01, -6.7D-01, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.377562 6 N s 159 -4.338154 7 N s
246 -4.137608 11 N s 250 -2.914111 11 N s
132 2.880195 6 N s 155 -2.685380 7 N s
104 -2.126192 5 C pz 64 -2.048260 3 O s
10 -1.974754 1 O s 84 1.976352 4 H s
Vector 145 Occ=0.000000D+00 E= 1.002496D+00
MO Center= 2.0D-01, -3.2D-01, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.923474 7 N s 192 -9.327573 9 C s
101 9.100877 5 C s 132 -8.449518 6 N s
249 -6.058457 11 N pz 105 3.451799 5 C s
103 -3.032874 5 C py 162 3.006891 7 N pz
194 2.903433 9 C py 41 -2.833921 2 N s
Vector 146 Occ=0.000000D+00 E= 1.022110D+00
MO Center= 2.8D-02, 1.0D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.056518 7 N s 132 -6.024743 6 N s
128 5.643420 6 N s 158 -4.381367 7 N pz
194 -4.079256 9 C py 161 -3.618520 7 N py
192 -3.400396 9 C s 101 3.280773 5 C s
37 -2.782379 2 N s 156 2.742297 7 N px
Vector 147 Occ=0.000000D+00 E= 1.037251D+00
MO Center= 2.8D-01, 2.9D-01, -5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.820415 7 N py 175 -2.645702 8 H s
252 2.616928 11 N py 266 2.447205 12 H s
250 1.666452 11 N s 155 1.356813 7 N s
192 -1.255594 9 C s 10 1.187989 1 O s
43 -1.155567 2 N py 68 -1.100562 3 O s
Vector 148 Occ=0.000000D+00 E= 1.054718D+00
MO Center= 1.9D-01, 7.3D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.631384 6 N s 158 -5.671756 7 N pz
192 -4.193242 9 C s 159 3.953195 7 N s
41 -3.830186 2 N s 156 3.545447 7 N px
194 -3.189905 9 C py 68 2.835637 3 O s
266 2.782753 12 H s 131 -2.533150 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.074176D+00
MO Center= 2.2D-01, -3.4D-01, -2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.731267 11 N s 246 5.655434 11 N s
194 4.626271 9 C py 266 -3.698123 12 H s
101 3.130160 5 C s 192 -2.743958 9 C s
253 -2.755096 11 N pz 175 2.558306 8 H s
41 -2.426687 2 N s 155 -2.163010 7 N s
Vector 150 Occ=0.000000D+00 E= 1.082894D+00
MO Center= 1.1D-01, 1.3D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.020058 7 N s 101 4.571177 5 C s
246 -3.943751 11 N s 155 3.816725 7 N s
250 -3.506880 11 N s 128 -3.201208 6 N s
132 -3.119665 6 N s 266 2.683308 12 H s
175 -2.650744 8 H s 158 2.291555 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.127380D+00
MO Center= -2.1D-01, -3.5D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.070419 9 C s 248 -4.020503 11 N py
41 3.764042 2 N s 103 3.730793 5 C py
101 -3.391294 5 C s 249 3.394195 11 N pz
68 -3.245602 3 O s 155 3.253855 7 N s
194 -2.958798 9 C py 39 -2.688050 2 N py
Vector 152 Occ=0.000000D+00 E= 1.170561D+00
MO Center= 3.3D-01, 6.5D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.617788 6 N s 159 -5.111265 7 N s
101 4.140260 5 C s 175 -3.922181 8 H s
14 3.792321 1 O s 41 -3.604033 2 N s
103 -3.254175 5 C py 249 -3.065317 11 N pz
161 3.022276 7 N py 219 -2.982889 10 O s
Vector 153 Occ=0.000000D+00 E= 1.176947D+00
MO Center= 7.2D-02, 5.1D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.022851 2 N s 14 -3.003876 1 O s
68 -2.126720 3 O s 43 -1.534524 2 N py
44 1.328739 2 N pz 196 -1.277824 9 C s
108 -1.178431 5 C pz 64 1.122445 3 O s
107 1.057546 5 C py 101 -0.919933 5 C s
Vector 154 Occ=0.000000D+00 E= 1.232895D+00
MO Center= -2.4D-01, -3.2D-02, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.906120 3 O s 41 -5.243897 2 N s
132 4.197948 6 N s 42 3.315281 2 N px
159 -3.297984 7 N s 250 -3.111045 11 N s
248 -2.886900 11 N py 64 -2.830976 3 O s
194 -2.605126 9 C py 246 -2.300856 11 N s
Vector 155 Occ=0.000000D+00 E= 1.244009D+00
MO Center= -2.4D-01, -6.2D-01, 7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.186904 2 N s 14 -9.257782 1 O s
68 -5.510246 3 O s 132 -4.034135 6 N s
10 3.644376 1 O s 159 3.557280 7 N s
64 3.074643 3 O s 108 -2.904732 5 C pz
43 -2.734203 2 N py 196 -2.631413 9 C s
Vector 156 Occ=0.000000D+00 E= 1.265656D+00
MO Center= 2.8D-01, 3.7D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.132472 2 N s 14 -3.885732 1 O s
159 3.350332 7 N s 250 -3.260431 11 N s
196 -3.133145 9 C s 157 -3.084033 7 N py
161 -3.051267 7 N py 132 -2.954909 6 N s
10 2.708533 1 O s 252 -2.692919 11 N py
Vector 157 Occ=0.000000D+00 E= 1.279424D+00
MO Center= -1.9D-02, -1.9D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.218218 1 O s 192 -7.852414 9 C s
43 6.705499 2 N py 41 -5.546194 2 N s
68 -5.548026 3 O s 101 -4.762268 5 C s
155 4.233536 7 N s 42 -3.892939 2 N px
157 -3.661150 7 N py 248 3.539048 11 N py
Vector 158 Occ=0.000000D+00 E= 1.309934D+00
MO Center= 2.4D-01, 7.7D-01, -7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.733559 9 C s 159 -5.462793 7 N s
105 -4.967960 5 C s 132 4.440713 6 N s
175 3.576432 8 H s 161 -3.233507 7 N py
157 -3.209766 7 N py 246 -2.996893 11 N s
195 -2.954894 9 C pz 135 -2.833489 6 N pz
Vector 159 Occ=0.000000D+00 E= 1.315882D+00
MO Center= -8.2D-02, -5.2D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.998535 9 C s 68 -5.100721 3 O s
246 -4.338551 11 N s 41 4.299375 2 N s
37 3.284878 2 N s 219 -3.242162 10 O s
248 -3.043241 11 N py 250 -2.214463 11 N s
252 -2.079481 11 N py 43 1.942461 2 N py
Vector 160 Occ=0.000000D+00 E= 1.323862D+00
MO Center= -4.3D-01, -3.7D-01, 7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.173941 2 N s 68 -6.922665 3 O s
132 -4.306324 6 N s 159 3.800714 7 N s
192 3.202180 9 C s 219 -2.730388 10 O s
64 2.437637 3 O s 108 -2.388870 5 C pz
42 -2.229438 2 N px 43 2.229589 2 N py
Vector 161 Occ=0.000000D+00 E= 1.359119D+00
MO Center= 1.2D-01, -5.0D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.058859 2 N s 101 -9.029489 5 C s
104 -7.595136 5 C pz 192 7.429143 9 C s
103 5.984253 5 C py 219 -5.643637 10 O s
40 -5.447097 2 N pz 105 -4.326726 5 C s
41 3.985834 2 N s 39 3.492838 2 N py
Vector 162 Occ=0.000000D+00 E= 1.366233D+00
MO Center= -1.2D-01, -3.4D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.260153 2 N s 101 -6.701182 5 C s
104 -6.526792 5 C pz 68 5.719700 3 O s
39 4.349462 2 N py 105 -4.184893 5 C s
102 3.821785 5 C px 196 3.666796 9 C s
159 -3.084804 7 N s 44 -2.931208 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393240D+00
MO Center= 3.8D-01, -7.8D-02, -6.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.880426 3 O s 132 -7.722809 6 N s
14 7.605450 1 O s 159 6.277230 7 N s
219 6.171211 10 O s 43 6.059743 2 N py
195 5.692932 9 C pz 105 4.726496 5 C s
223 4.385149 10 O s 108 -4.204844 5 C pz
Vector 164 Occ=0.000000D+00 E= 1.398281D+00
MO Center= -1.6D-02, 2.6D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.996146 5 C s 128 -6.714269 6 N s
192 3.997829 9 C s 158 3.483697 7 N pz
37 -3.143161 2 N s 252 -2.769138 11 N py
157 -2.726733 7 N py 266 -2.716774 12 H s
219 -2.696382 10 O s 246 -2.537368 11 N s
Vector 165 Occ=0.000000D+00 E= 1.447729D+00
MO Center= -3.4D-01, -6.5D-01, 8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.618576 5 C s 246 -5.355043 11 N s
103 -4.510166 5 C py 249 -3.501357 11 N pz
40 3.444681 2 N pz 38 -3.167209 2 N px
250 -3.093408 11 N s 37 -2.920954 2 N s
102 2.769639 5 C px 104 -2.635128 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.478892D+00
MO Center= -2.0D-01, 8.9D-03, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.798639 5 C s 128 -7.128147 6 N s
37 -4.590240 2 N s 155 3.841970 7 N s
132 -2.713161 6 N s 131 2.619398 6 N pz
41 -2.372857 2 N s 252 -1.941668 11 N py
266 -1.844573 12 H s 161 -1.761779 7 N py
Vector 167 Occ=0.000000D+00 E= 1.503762D+00
MO Center= 3.6D-01, 6.0D-01, -8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.839313 6 N s 101 -5.852896 5 C s
155 -4.411958 7 N s 105 -3.279342 5 C s
37 3.139282 2 N s 196 3.005756 9 C s
246 -2.973441 11 N s 131 -2.429519 6 N pz
219 -2.318328 10 O s 248 2.252210 11 N py
Vector 168 Occ=0.000000D+00 E= 1.546164D+00
MO Center= 1.5D-01, -2.8D-01, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.104295 5 C s 37 -7.188787 2 N s
41 -5.821490 2 N s 246 -4.735011 11 N s
265 4.413349 12 H s 155 -3.833425 7 N s
159 3.664889 7 N s 250 3.646066 11 N s
195 -3.107459 9 C pz 248 3.057617 11 N py
Vector 169 Occ=0.000000D+00 E= 1.600838D+00
MO Center= -2.0D-01, -2.0D-01, 4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.227553 5 C s 246 -7.066036 11 N s
192 5.744566 9 C s 132 -4.809384 6 N s
128 -4.395315 6 N s 159 4.342251 7 N s
103 3.032744 5 C py 248 -2.954658 11 N py
130 2.770329 6 N py 250 -2.771713 11 N s
Vector 170 Occ=0.000000D+00 E= 1.615514D+00
MO Center= -3.6D-01, -2.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.015614 6 N s 132 4.358572 6 N s
101 -4.144980 5 C s 103 -3.753435 5 C py
159 -3.319423 7 N s 130 -2.631157 6 N py
14 -1.757442 1 O s 252 1.723925 11 N py
248 1.604389 11 N py 266 1.591244 12 H s
Vector 171 Occ=0.000000D+00 E= 1.627872D+00
MO Center= 6.0D-01, 5.3D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.930429 7 N s 192 -11.659724 9 C s
246 11.361390 11 N s 128 -8.547338 6 N s
195 -7.186202 9 C pz 132 -6.657754 6 N s
103 5.885377 5 C py 250 4.914721 11 N s
159 4.331016 7 N s 193 4.017227 9 C px
Vector 172 Occ=0.000000D+00 E= 1.658395D+00
MO Center= 2.0D-01, -1.6D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.128370 11 N s 159 7.873979 7 N s
132 -7.500393 6 N s 155 -4.652617 7 N s
192 -4.556445 9 C s 101 -3.771969 5 C s
161 -3.074657 7 N py 105 -2.963713 5 C s
265 -2.842863 12 H s 162 2.732824 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.693979D+00
MO Center= -3.0D-01, 2.2D-01, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.205591 7 N s 132 -15.300709 6 N s
155 -11.761995 7 N s 128 10.615611 6 N s
135 5.525832 6 N pz 196 -5.314224 9 C s
246 5.015350 11 N s 131 -4.986989 6 N pz
158 -4.596631 7 N pz 162 4.261933 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738123D+00
MO Center= -1.5D-01, 6.1D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.848841 11 N s 174 4.111174 8 H s
155 -3.530712 7 N s 196 -3.261425 9 C s
161 -3.211966 7 N py 195 -3.184134 9 C pz
192 -3.136277 9 C s 157 -3.094123 7 N py
83 -2.587049 4 H s 175 2.495435 8 H s
Vector 175 Occ=0.000000D+00 E= 1.760754D+00
MO Center= -3.7D-02, -4.6D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.251077 2 N s 101 -3.729973 5 C s
132 2.147091 6 N s 10 -1.965903 1 O s
192 1.897093 9 C s 275 1.756975 13 H s
39 1.713594 2 N py 250 -1.694426 11 N s
104 -1.668819 5 C pz 44 -1.604461 2 N pz
Vector 176 Occ=0.000000D+00 E= 1.785574D+00
MO Center= 6.7D-01, 1.4D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.952004 13 H s 10 2.718034 1 O s
192 -2.451821 9 C s 155 1.910198 7 N s
11 -1.603822 1 O px 207 -1.577807 9 C d 0
37 -1.470877 2 N s 159 -1.358451 7 N s
246 1.321215 11 N s 101 1.308004 5 C s
Vector 177 Occ=0.000000D+00 E= 1.805113D+00
MO Center= -2.1D-01, -3.4D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.404817 6 N s 159 6.341657 7 N s
155 -5.021215 7 N s 132 -4.533187 6 N s
275 3.470267 13 H s 131 -3.167589 6 N pz
37 -2.979235 2 N s 68 -2.890537 3 O s
64 2.754393 3 O s 158 -2.748498 7 N pz
Vector 178 Occ=0.000000D+00 E= 1.866483D+00
MO Center= 5.2D-02, 2.8D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.146103 6 N s 250 4.027309 11 N s
83 3.784291 4 H s 41 -3.728300 2 N s
64 -3.725715 3 O s 174 3.595658 8 H s
219 -3.493536 10 O s 195 -3.466776 9 C pz
223 -3.305979 10 O s 105 -3.288344 5 C s
Vector 179 Occ=0.000000D+00 E= 1.910144D+00
MO Center= -1.3D-01, -2.8D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.503065 5 C s 250 -5.070240 11 N s
37 -4.505086 2 N s 159 4.284342 7 N s
265 -4.258370 12 H s 105 3.810395 5 C s
103 -3.429965 5 C py 10 3.355111 1 O s
40 2.806413 2 N pz 196 -2.614135 9 C s
Vector 180 Occ=0.000000D+00 E= 1.948731D+00
MO Center= -4.7D-01, -7.8D-01, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.147655 4 H s 128 -4.070809 6 N s
64 -3.730466 3 O s 275 3.599043 13 H s
10 -3.104370 1 O s 101 2.931346 5 C s
155 2.338861 7 N s 104 -2.183040 5 C pz
67 -2.131955 3 O pz 37 1.872720 2 N s
Vector 181 Occ=0.000000D+00 E= 2.009116D+00
MO Center= -2.2D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.383082 1 O s 39 5.704657 2 N py
41 4.377415 2 N s 37 -4.234054 2 N s
12 3.155378 1 O py 159 2.780886 7 N s
103 -2.749342 5 C py 38 -2.668167 2 N px
128 2.657945 6 N s 132 -2.312265 6 N s
Vector 182 Occ=0.000000D+00 E= 2.048658D+00
MO Center= -1.0D+00, -4.9D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.425921 3 O s 41 6.619719 2 N s
37 -6.445063 2 N s 38 3.913833 2 N px
40 -3.799191 2 N pz 65 3.393310 3 O px
103 2.882237 5 C py 246 2.690246 11 N s
39 -2.616715 2 N py 128 -2.592223 6 N s
Vector 183 Occ=0.000000D+00 E= 2.143047D+00
MO Center= -3.6D-01, -1.1D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.321258 2 N s 37 -4.066761 2 N s
68 -3.300084 3 O s 196 -3.172651 9 C s
108 -2.894482 5 C pz 12 2.243190 1 O py
159 -2.193316 7 N s 83 2.011280 4 H s
44 1.988653 2 N pz 132 1.886561 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170434D+00
MO Center= 4.7D-01, 5.0D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.779879 2 N s 206 -1.901839 9 C d -1
132 -1.882758 6 N s 221 -1.621103 10 O py
249 1.616368 11 N pz 174 -1.583845 8 H s
14 -1.553314 1 O s 107 1.534063 5 C py
115 -1.518957 5 C d -1 196 -1.286861 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210520D+00
MO Center= -1.3D-01, -4.6D-01, 3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.355967 6 N s 159 -2.694930 7 N s
196 2.449483 9 C s 10 2.048163 1 O s
105 -1.874059 5 C s 64 -1.800968 3 O s
246 -1.790708 11 N s 118 1.747463 5 C d 2
103 -1.629958 5 C py 116 1.519397 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280560D+00
MO Center= 1.3D+00, 7.3D-01, -2.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.829008 10 O s 192 9.517933 9 C s
195 -5.014152 9 C pz 159 -4.743318 7 N s
222 -4.740203 10 O pz 223 -4.661763 10 O s
132 4.044165 6 N s 104 -3.410836 5 C pz
128 -3.187534 6 N s 155 2.920313 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322873D+00
MO Center= -4.0D-01, -9.1D-01, 9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.920628 1 O s 43 2.815406 2 N py
68 -2.124902 3 O s 192 -2.086843 9 C s
44 1.467494 2 N pz 67 1.452934 3 O pz
107 -1.305409 5 C py 219 1.300380 10 O s
12 1.233859 1 O py 41 -1.081127 2 N s
Vector 188 Occ=0.000000D+00 E= 2.391890D+00
MO Center= 5.6D-01, 3.7D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.454680 9 C px 192 1.210631 9 C s
43 -1.045487 2 N py 14 -0.975106 1 O s
68 0.973020 3 O s 185 -0.958576 9 C px
42 0.864077 2 N px 276 -0.819377 13 H s
41 0.747478 2 N s 191 0.689254 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.441435D+00
MO Center= -8.6D-01, -1.3D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.715005 2 N s 68 -3.567948 3 O s
14 -3.097996 1 O s 108 -1.993116 5 C pz
37 1.972708 2 N s 101 -1.945177 5 C s
83 1.805513 4 H s 44 1.747088 2 N pz
107 1.671680 5 C py 275 1.646389 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481773D+00
MO Center= -5.2D-02, -2.4D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.891613 3 O s 42 -1.809761 2 N px
14 1.735285 1 O s 43 1.435982 2 N py
159 -1.299000 7 N s 132 1.185108 6 N s
98 -1.143037 5 C px 250 0.990179 11 N s
265 0.966345 12 H s 100 -0.775528 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.603293D+00
MO Center= 3.9D-01, 6.4D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.642693 7 N s 265 4.390399 12 H s
132 4.280235 6 N s 248 4.140722 11 N py
101 -3.797706 5 C s 105 -3.783022 5 C s
174 -3.785668 8 H s 157 3.530782 7 N py
250 2.764764 11 N s 196 2.116707 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776960D+00
MO Center= 2.8D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.461923 7 N s 132 -7.424290 6 N s
250 6.693198 11 N s 192 -6.042806 9 C s
246 4.928413 11 N s 174 4.499538 8 H s
41 -4.273357 2 N s 157 -4.242830 7 N py
248 3.462951 11 N py 101 -3.171539 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832159D+00
MO Center= 4.0D-01, 3.1D-01, -7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.191501 7 N s 132 1.086329 6 N s
250 -0.675923 11 N s 200 -0.667237 9 C d -2
128 0.635954 6 N s 41 0.540368 2 N s
275 -0.528293 13 H s 109 0.501256 5 C d -2
113 -0.429996 5 C d 2 205 0.420665 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.858061D+00
MO Center= 3.1D-01, 1.6D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.268559 11 N s 132 1.238742 6 N s
159 -1.068981 7 N s 64 -0.957076 3 O s
192 0.872245 9 C s 41 -0.863222 2 N s
102 0.684408 5 C px 103 -0.679798 5 C py
196 0.671215 9 C s 10 0.653145 1 O s
Vector 195 Occ=0.000000D+00 E= 2.877557D+00
MO Center= 5.4D-01, 5.3D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.783866 11 N s 159 -3.148672 7 N s
246 -3.149794 11 N s 192 2.844649 9 C s
132 2.562340 6 N s 128 -2.342083 6 N s
155 2.335956 7 N s 105 -2.293089 5 C s
219 -2.120181 10 O s 196 1.908802 9 C s
Vector 196 Occ=0.000000D+00 E= 2.911807D+00
MO Center= 3.0D-01, 1.1D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.203491 7 N s 41 -0.826217 2 N s
101 0.811716 5 C s 132 -0.801075 6 N s
192 -0.630636 9 C s 83 0.594817 4 H s
200 -0.551163 9 C d -2 247 0.547421 11 N px
135 0.528923 6 N pz 68 0.520099 3 O s
Vector 197 Occ=0.000000D+00 E= 2.942976D+00
MO Center= 3.4D-01, -3.2D-03, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.447134 5 C s 128 -2.906496 6 N s
37 -2.272164 2 N s 155 2.118626 7 N s
246 -1.981858 11 N s 41 1.963729 2 N s
132 -1.619289 6 N s 250 1.571877 11 N s
190 -1.434776 9 C py 223 -1.372688 10 O s
Vector 198 Occ=0.000000D+00 E= 3.005432D+00
MO Center= 3.3D-01, 5.2D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.209896 7 N s 128 4.088892 6 N s
103 -2.674406 5 C py 37 -1.910479 2 N s
250 -1.857668 11 N s 130 -1.776311 6 N py
249 -1.695841 11 N pz 41 1.656499 2 N s
99 -1.639855 5 C py 190 1.523421 9 C py
Vector 199 Occ=0.000000D+00 E= 3.010674D+00
MO Center= 4.6D-01, 4.5D-01, -9.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.804142 7 N s 128 -2.133055 6 N s
103 1.493786 5 C py 37 1.135224 2 N s
190 -1.117590 9 C py 249 1.039104 11 N pz
130 0.992013 6 N py 40 -0.856987 2 N pz
99 0.857538 5 C py 101 -0.790538 5 C s
Vector 200 Occ=0.000000D+00 E= 3.081124D+00
MO Center= 4.9D-01, 3.9D-01, -9.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.764499 7 N s 250 -1.992838 11 N s
101 1.797038 5 C s 157 -1.697620 7 N py
206 -1.584741 9 C d -1 194 -1.534361 9 C py
132 -1.363498 6 N s 161 -1.305789 7 N py
198 -1.180353 9 C py 174 1.083382 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118703D+00
MO Center= 4.5D-01, 3.1D-02, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.098121 9 C s 128 2.841411 6 N s
132 2.698704 6 N s 37 -2.300451 2 N s
103 -2.260122 5 C py 265 2.213782 12 H s
248 2.007802 11 N py 99 -1.802780 5 C py
159 -1.689327 7 N s 250 1.474442 11 N s
Vector 202 Occ=0.000000D+00 E= 3.132652D+00
MO Center= 1.9D-01, 7.5D-02, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.468996 5 C s 159 -3.408466 7 N s
192 -3.244123 9 C s 249 -3.193252 11 N pz
104 -2.379646 5 C pz 132 2.190767 6 N s
41 -1.965723 2 N s 246 -1.818618 11 N s
196 1.740378 9 C s 247 1.731742 11 N px
Vector 203 Occ=0.000000D+00 E= 3.184307D+00
MO Center= 5.4D-03, 1.6D+00, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.893669 7 N px 159 -0.886960 7 N s
148 -0.740705 7 N px 132 0.674913 6 N s
250 0.619300 11 N s 154 0.574244 7 N pz
105 -0.559597 5 C s 177 0.502765 8 H px
129 -0.499397 6 N px 125 0.494601 6 N px
Vector 204 Occ=0.000000D+00 E= 3.223275D+00
MO Center= 1.0D-02, 2.1D-02, 6.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.749341 11 N s 248 3.340920 11 N py
246 3.323453 11 N s 101 -3.104610 5 C s
132 2.585515 6 N s 159 -2.501604 7 N s
104 2.445165 5 C pz 265 2.449326 12 H s
105 -2.233401 5 C s 37 -2.009527 2 N s
Vector 205 Occ=0.000000D+00 E= 3.232442D+00
MO Center= 9.4D-04, 9.6D-02, 2.4D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.948411 2 N s 250 -3.676529 11 N s
132 -3.424343 6 N s 248 -3.419706 11 N py
155 -2.870759 7 N s 37 -2.780711 2 N s
196 -2.508190 9 C s 161 -2.424129 7 N py
128 2.198803 6 N s 195 2.136832 9 C pz
Vector 206 Occ=0.000000D+00 E= 3.301503D+00
MO Center= 3.9D-01, 1.5D-01, -7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.333622 11 N s 219 -3.935348 10 O s
37 -3.564335 2 N s 195 -2.982172 9 C pz
248 2.784624 11 N py 191 -2.572149 9 C pz
104 2.002856 5 C pz 100 1.746270 5 C pz
155 1.741024 7 N s 222 -1.525837 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.332700D+00
MO Center= 6.9D-01, -5.9D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.771976 11 N px 268 0.695218 12 H px
41 -0.687251 2 N s 239 -0.631266 11 N px
132 0.608960 6 N s 38 -0.558064 2 N px
245 0.489511 11 N pz 250 0.438237 11 N s
271 -0.420657 12 H px 270 0.413749 12 H pz
Vector 208 Occ=0.000000D+00 E= 3.401084D+00
MO Center= -4.8D-01, -7.1D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.704744 2 N s 38 1.229135 2 N px
14 -1.210686 1 O s 34 -1.025728 2 N px
132 0.993327 6 N s 105 -0.943492 5 C s
43 -0.933451 2 N py 159 -0.928723 7 N s
101 -0.818571 5 C s 36 -0.802276 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.423219D+00
MO Center= -5.4D-01, -7.0D-01, 1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.209437 2 N s 246 2.866601 11 N s
159 -2.598034 7 N s 132 2.242158 6 N s
101 -2.217261 5 C s 223 -1.164867 10 O s
195 -1.158116 9 C pz 68 -1.147318 3 O s
135 -0.977622 6 N pz 175 -0.950631 8 H s
Vector 210 Occ=0.000000D+00 E= 3.433236D+00
MO Center= -2.3D-01, 1.0D+00, 3.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.589900 2 N s 159 -1.026702 7 N s
246 1.016227 11 N s 132 0.924653 6 N s
125 0.892885 6 N px 108 -0.769662 5 C pz
101 -0.744775 5 C s 196 -0.734366 9 C s
121 -0.673525 6 N px 68 -0.640455 3 O s
Vector 211 Occ=0.000000D+00 E= 3.468631D+00
MO Center= -5.7D-01, -4.4D-01, 1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.534854 7 N s 132 -2.765492 6 N s
135 1.902951 6 N pz 101 1.784361 5 C s
39 -1.407184 2 N py 134 -1.393660 6 N py
41 -1.236888 2 N s 252 1.180420 11 N py
43 -1.105196 2 N py 175 -1.100311 8 H s
Vector 212 Occ=0.000000D+00 E= 3.501634D+00
MO Center= 2.1D-02, 1.7D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.130247 6 N s 159 -4.272588 7 N s
192 1.606720 9 C s 162 -1.527014 7 N pz
175 -1.447556 8 H s 161 1.398460 7 N py
219 -1.258847 10 O s 266 1.237407 12 H s
135 -1.204822 6 N pz 196 1.123371 9 C s
Vector 213 Occ=0.000000D+00 E= 3.539097D+00
MO Center= -7.2D-01, -6.6D-01, 1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.153813 2 N s 250 0.901799 11 N s
44 0.852140 2 N pz 86 0.817537 4 H px
266 -0.782223 12 H s 155 0.758165 7 N s
68 -0.713788 3 O s 159 -0.698442 7 N s
128 -0.668704 6 N s 249 -0.651017 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564674D+00
MO Center= -2.0D-02, -3.9D-01, -2.6D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.124673 7 N s 132 -3.620526 6 N s
192 -1.451233 9 C s 249 1.437057 11 N pz
104 1.308111 5 C pz 266 1.236655 12 H s
247 -1.191910 11 N px 68 -1.141467 3 O s
219 1.134311 10 O s 135 1.111579 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.574801D+00
MO Center= -9.5D-02, 3.9D-01, -7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.755854 6 N s 159 -1.655407 7 N s
249 -0.911939 11 N pz 152 -0.751273 7 N px
192 0.754166 9 C s 156 0.727451 7 N px
101 0.646598 5 C s 102 0.644289 5 C px
125 0.621326 6 N px 246 -0.572714 11 N s
Vector 216 Occ=0.000000D+00 E= 3.630693D+00
MO Center= 6.7D-01, -3.8D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.159052 11 N px 243 -0.826010 11 N px
249 0.809963 11 N pz 41 0.784034 2 N s
268 0.731222 12 H px 239 0.639393 11 N px
159 0.628275 7 N s 132 -0.569363 6 N s
271 -0.528845 12 H px 245 -0.514782 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635572D+00
MO Center= -3.0D-01, -3.5D-01, 5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.922093 2 N s 132 3.199437 6 N s
159 -3.029600 7 N s 101 -2.818340 5 C s
105 -2.737801 5 C s 155 2.349118 7 N s
196 2.239880 9 C s 41 2.102772 2 N s
104 -2.041676 5 C pz 192 2.042320 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700356D+00
MO Center= -4.8D-03, -5.3D-02, 7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.183241 5 C s 37 -2.700280 2 N s
159 2.605927 7 N s 155 -2.508958 7 N s
192 2.185659 9 C s 266 -1.808174 12 H s
105 1.709999 5 C s 128 1.608092 6 N s
132 -1.608026 6 N s 115 -1.577771 5 C d -1
Vector 219 Occ=0.000000D+00 E= 3.719719D+00
MO Center= -4.6D-01, -1.7D+00, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.703887 13 H s 155 1.532271 7 N s
14 -1.419103 1 O s 101 -1.398148 5 C s
266 1.199555 12 H s 246 1.097146 11 N s
159 -1.058150 7 N s 128 -1.047080 6 N s
84 0.979876 4 H s 41 0.966798 2 N s
Vector 220 Occ=0.000000D+00 E= 3.727609D+00
MO Center= -3.5D-01, 5.4D-01, 5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.728807 2 N s 246 -2.112306 11 N s
196 1.712050 9 C s 192 1.651605 9 C s
105 -1.597245 5 C s 104 -1.510610 5 C pz
101 -1.452464 5 C s 159 -1.408802 7 N s
40 -1.187773 2 N pz 84 1.134614 4 H s
Vector 221 Occ=0.000000D+00 E= 3.745513D+00
MO Center= -5.1D-01, -6.6D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.797104 11 N s 192 -2.513864 9 C s
155 2.489081 7 N s 132 -2.463938 6 N s
159 2.025915 7 N s 128 -1.751796 6 N s
104 1.564500 5 C pz 84 1.534901 4 H s
103 1.353338 5 C py 157 -1.351926 7 N py
Vector 222 Occ=0.000000D+00 E= 3.834920D+00
MO Center= 5.1D-01, 4.0D-01, -1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.715686 9 C s 248 -2.802138 11 N py
246 -2.653718 11 N s 101 2.458631 5 C s
159 -2.349271 7 N s 132 2.145368 6 N s
196 2.058503 9 C s 157 1.883943 7 N py
128 -1.815697 6 N s 195 1.751577 9 C pz
Vector 223 Occ=0.000000D+00 E= 3.848638D+00
MO Center= 3.4D-01, -6.8D-02, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.441796 7 N s 132 5.154035 6 N s
101 -4.619197 5 C s 249 2.753308 11 N pz
105 -2.703322 5 C s 250 2.190071 11 N s
246 2.012499 11 N s 196 1.924989 9 C s
158 -1.891267 7 N pz 247 -1.794487 11 N px
Vector 224 Occ=0.000000D+00 E= 3.914501D+00
MO Center= -4.3D-01, -3.9D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.948211 6 N s 159 -4.198507 7 N s
246 -2.222262 11 N s 250 -1.996614 11 N s
192 1.779057 9 C s 196 1.728732 9 C s
128 1.602501 6 N s 10 -1.542216 1 O s
35 -1.451597 2 N py 155 -1.435696 7 N s
Vector 225 Occ=0.000000D+00 E= 4.089987D+00
MO Center= -2.8D-01, 6.2D-03, 4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.232178 6 N s 101 -2.520811 5 C s
159 2.284411 7 N s 155 -2.125894 7 N s
132 -1.520442 6 N s 158 -1.419720 7 N pz
103 -1.280792 5 C py 246 -1.271591 11 N s
41 1.207640 2 N s 131 -1.175071 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262864D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.712499 6 N s 159 4.873428 7 N s
155 -4.055702 7 N s 132 -3.804799 6 N s
37 -2.264074 2 N s 158 -2.015895 7 N pz
131 -1.663629 6 N pz 192 1.584799 9 C s
99 -1.518493 5 C py 41 1.492487 2 N s
Vector 227 Occ=0.000000D+00 E= 4.318342D+00
MO Center= -5.0D-02, 1.4D+00, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.357765 7 N s 132 -1.313514 6 N s
128 1.255667 6 N s 159 1.228220 7 N s
196 -1.042089 9 C s 192 0.986523 9 C s
105 0.970858 5 C s 219 -0.741107 10 O s
165 0.650539 7 N d 0 174 0.604636 8 H s
Vector 228 Occ=0.000000D+00 E= 4.327118D+00
MO Center= 2.8D-01, 1.1D+00, -9.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.255545 6 N s 159 -2.781363 7 N s
192 -2.367834 9 C s 196 2.051857 9 C s
105 -2.017428 5 C s 155 1.986562 7 N s
219 1.888585 10 O s 174 -1.443952 8 H s
128 -1.240343 6 N s 246 1.174329 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363640D+00
MO Center= -1.2D-01, 4.4D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.780005 5 C s 37 -4.397437 2 N s
155 2.284894 7 N s 159 -2.135551 7 N s
103 -1.860289 5 C py 128 -1.685312 6 N s
246 -1.477807 11 N s 40 1.451282 2 N pz
158 1.448342 7 N pz 131 1.198106 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412976D+00
MO Center= -2.7D-01, 9.5D-01, 9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559030 6 N d -2 163 0.444153 7 N d -2
140 -0.427418 6 N d 2 137 0.422021 6 N d -1
42 0.390104 2 N px 141 -0.376035 6 N d -2
47 0.339021 2 N d 0 275 -0.334446 13 H s
102 -0.315515 5 C px 192 0.289876 9 C s
Vector 231 Occ=0.000000D+00 E= 4.458407D+00
MO Center= 9.0D-02, -2.9D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.593408 2 N py 256 0.575336 11 N d 0
67 0.534949 3 O pz 102 0.518584 5 C px
49 -0.460630 2 N d 2 54 0.461264 2 N d 2
14 0.435138 1 O s 39 0.429096 2 N py
10 0.424828 1 O s 257 -0.398180 11 N d 1
Vector 232 Occ=0.000000D+00 E= 4.485884D+00
MO Center= -2.1D-01, 1.2D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.590324 5 C s 45 0.555317 2 N d -2
64 0.525807 3 O s 50 -0.522094 2 N d -2
41 0.437324 2 N s 46 0.378577 2 N d -1
128 0.361752 6 N s 167 0.337828 7 N d 2
136 0.328738 6 N d -2 83 -0.318473 4 H s
Vector 233 Occ=0.000000D+00 E= 4.527767D+00
MO Center= -1.5D-01, 2.3D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.004790 5 C s 128 -4.842069 6 N s
155 1.863366 7 N s 103 1.849969 5 C py
246 -1.413113 11 N s 252 -1.216536 11 N py
130 1.093918 6 N py 37 -0.972986 2 N s
131 0.960512 6 N pz 196 0.958244 9 C s
Vector 234 Occ=0.000000D+00 E= 4.542557D+00
MO Center= -6.4D-02, 3.7D-01, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.134567 5 C s 128 -0.790344 6 N s
246 -0.624081 11 N s 129 -0.505569 6 N px
138 -0.489835 6 N d 0 47 0.485554 2 N d 0
170 0.462826 7 N d 0 10 0.451343 1 O s
52 -0.444303 2 N d 0 143 0.415424 6 N d 0
Vector 235 Occ=0.000000D+00 E= 4.573432D+00
MO Center= -1.2D-01, -9.3D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.515255 5 C s 37 -2.364132 2 N s
128 -2.329148 6 N s 246 -2.157529 11 N s
105 1.941470 5 C s 14 -1.272887 1 O s
250 -1.090753 11 N s 9 -1.080515 1 O pz
192 1.044267 9 C s 43 -1.008153 2 N py
Vector 236 Occ=0.000000D+00 E= 4.575462D+00
MO Center= -8.5D-02, 6.8D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.770220 5 C s 41 1.205174 2 N s
105 1.174570 5 C s 196 -1.168301 9 C s
68 -1.121013 3 O s 108 -0.871230 5 C pz
42 -0.824552 2 N px 128 -0.823086 6 N s
37 -0.717706 2 N s 44 0.628985 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.604356D+00
MO Center= -5.3D-01, -3.3D-01, 8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.820555 5 C s 128 -2.683144 6 N s
155 2.286569 7 N s 105 2.239968 5 C s
196 -1.978505 9 C s 159 -1.761393 7 N s
68 -1.599862 3 O s 132 1.469424 6 N s
131 1.384372 6 N pz 42 -1.293248 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625356D+00
MO Center= 2.9D-01, 4.5D-01, -6.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.404680 6 N s 159 -2.957377 7 N s
155 2.564997 7 N s 246 -2.214483 11 N s
130 -1.565124 6 N py 134 1.495552 6 N py
135 -1.422670 6 N pz 131 1.304505 6 N pz
158 1.213348 7 N pz 195 -1.185099 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651930D+00
MO Center= 7.7D-01, 3.5D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.960916 10 O px 212 -0.770082 10 O px
220 -0.693413 10 O px 218 0.567142 10 O pz
41 0.539274 2 N s 68 -0.465229 3 O s
214 -0.457005 10 O pz 222 -0.417203 10 O pz
52 0.409319 2 N d 0 43 0.405362 2 N py
Vector 240 Occ=0.000000D+00 E= 4.675543D+00
MO Center= 3.0D-02, -7.7D-02, -2.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.649422 5 C s 246 -0.587011 11 N s
108 -0.570874 5 C pz 105 0.559609 5 C s
250 -0.550028 11 N s 141 0.530651 6 N d -2
196 -0.531813 9 C s 52 -0.525070 2 N d 0
192 0.496829 9 C s 114 0.486660 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.691826D+00
MO Center= -2.7D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.161387 6 N s 159 -5.159766 7 N s
155 -2.115707 7 N s 37 -2.009522 2 N s
192 1.945155 9 C s 130 -1.555980 6 N py
103 -1.547000 5 C py 128 1.528367 6 N s
195 1.385623 9 C pz 162 -1.292908 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.736391D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.043350 5 C s 216 0.777944 10 O px
132 -0.671237 6 N s 37 -0.607116 2 N s
128 -0.603635 6 N s 212 -0.606269 10 O px
159 0.602961 7 N s 105 0.587469 5 C s
116 -0.532631 5 C d 0 263 0.508668 11 N d 2
Vector 243 Occ=0.000000D+00 E= 4.767914D+00
MO Center= -4.3D-01, -6.0D-01, 9.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.128995 5 C s 105 1.409517 5 C s
246 -1.171473 11 N s 159 1.058976 7 N s
41 -1.032025 2 N s 132 -1.024884 6 N s
104 -0.799892 5 C pz 44 0.692905 2 N pz
250 -0.691197 11 N s 61 -0.627016 3 O px
Vector 244 Occ=0.000000D+00 E= 4.807972D+00
MO Center= 1.6D-01, 1.0D+00, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.489951 7 N s 132 2.360039 6 N s
105 -2.275541 5 C s 128 -1.873461 6 N s
192 -1.857369 9 C s 159 -1.802720 7 N s
104 -1.586517 5 C pz 37 1.417355 2 N s
196 1.350647 9 C s 195 -1.290414 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.827797D+00
MO Center= 4.3D-01, -1.2D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.592943 5 C s 41 -2.234455 2 N s
37 -1.879417 2 N s 132 1.876865 6 N s
128 -1.805481 6 N s 104 1.374863 5 C pz
155 1.350958 7 N s 40 1.260670 2 N pz
103 -1.135383 5 C py 260 0.996493 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882666D+00
MO Center= 6.3D-01, -3.4D-01, -8.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.278604 5 C s 246 -1.592817 11 N s
41 -1.357866 2 N s 266 1.140801 12 H s
248 1.134468 11 N py 261 -1.009890 11 N d 0
37 -0.973958 2 N s 196 0.934152 9 C s
159 0.924383 7 N s 262 -0.866680 11 N d 1
Vector 247 Occ=0.000000D+00 E= 4.946129D+00
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.982726 2 N s 128 -1.819827 6 N s
159 -1.723699 7 N s 132 1.694737 6 N s
10 1.239066 1 O s 131 1.129633 6 N pz
104 -1.099595 5 C pz 103 0.976770 5 C py
39 0.962410 2 N py 64 0.881860 3 O s
Vector 248 Occ=0.000000D+00 E= 4.988950D+00
MO Center= -2.6D-01, 5.2D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.572290 6 N s 159 -3.500898 7 N s
155 2.155517 7 N s 246 2.040538 11 N s
158 1.943817 7 N pz 131 1.846437 6 N pz
101 -1.520552 5 C s 128 -1.498113 6 N s
130 -1.484378 6 N py 64 -1.309738 3 O s
Vector 249 Occ=0.000000D+00 E= 4.999653D+00
MO Center= -2.2D-01, -8.7D-01, 7.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.607066 6 N s 159 -1.216910 7 N s
10 -1.199309 1 O s 132 1.128383 6 N s
103 -1.021028 5 C py 118 1.013611 5 C d 2
130 -0.985117 6 N py 249 -0.971187 11 N pz
14 0.961714 1 O s 260 -0.945825 11 N d -1
Vector 250 Occ=0.000000D+00 E= 5.083679D+00
MO Center= 7.7D-02, 3.5D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.432511 5 C pz 155 -2.253867 7 N s
265 2.240967 12 H s 250 2.064129 11 N s
41 -2.021970 2 N s 37 -1.952819 2 N s
105 -1.664843 5 C s 248 1.624131 11 N py
108 1.454817 5 C pz 246 1.428006 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137398D+00
MO Center= 4.9D-01, 5.3D-01, -1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.378542 7 N s 132 -2.439309 6 N s
194 -1.734639 9 C py 157 -1.696346 7 N py
174 1.621541 8 H s 37 -1.387492 2 N s
206 -1.351741 9 C d -1 250 -1.324057 11 N s
245 1.263489 11 N pz 161 -1.211853 7 N py
Vector 252 Occ=0.000000D+00 E= 5.213061D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.004394 3 O s 159 1.879807 7 N s
132 -1.669092 6 N s 68 -1.619391 3 O s
36 -1.070524 2 N pz 100 -1.065805 5 C pz
83 -1.007744 4 H s 265 -0.873118 12 H s
61 0.859216 3 O px 115 0.830339 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.328444D+00
MO Center= -6.2D-03, -2.8D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.920920 9 C s 14 1.804870 1 O s
155 -1.613266 7 N s 10 -1.594040 1 O s
68 -1.556995 3 O s 174 1.108317 8 H s
196 1.092108 9 C s 101 1.083514 5 C s
37 -1.067277 2 N s 64 1.040619 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421842D+00
MO Center= 9.9D-02, 4.0D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.877582 7 N s 265 2.779107 12 H s
174 -2.526057 8 H s 250 2.448273 11 N s
128 -2.430498 6 N s 249 1.562803 11 N pz
248 1.536499 11 N py 14 1.459198 1 O s
172 -1.417924 7 N d 2 103 1.393238 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559775D+00
MO Center= 2.5D-01, -4.4D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.000593 7 N s 246 4.670603 11 N s
132 -4.506616 6 N s 68 -2.198644 3 O s
161 -1.717057 7 N py 196 -1.677644 9 C s
192 -1.583776 9 C s 14 1.463674 1 O s
128 -1.348014 6 N s 155 -1.325034 7 N s
Vector 256 Occ=0.000000D+00 E= 5.596624D+00
MO Center= -2.0D-01, 8.0D-01, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.117769 6 N s 246 -1.792409 11 N s
103 -1.503793 5 C py 159 -1.405506 7 N s
154 -1.082531 7 N pz 14 -1.013977 1 O s
127 -1.002877 6 N pz 153 0.986349 7 N py
130 -0.962512 6 N py 132 0.939591 6 N s
Vector 257 Occ=0.000000D+00 E= 5.769187D+00
MO Center= 6.9D-01, 1.7D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.088387 7 N s 132 4.977479 6 N s
219 -4.984896 10 O s 192 3.810970 9 C s
196 2.920065 9 C s 191 -2.268755 9 C pz
41 -2.172601 2 N s 105 -2.150627 5 C s
195 -1.927728 9 C pz 218 -1.727043 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.826685D+00
MO Center= -8.6D-01, -9.3D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.106861 7 N s 132 1.977771 6 N s
63 1.482997 3 O pz 68 1.384145 3 O s
34 -1.076169 2 N px 8 1.009014 1 O py
41 -1.008240 2 N s 36 0.871494 2 N pz
59 -0.870300 3 O pz 35 0.820765 2 N py
Vector 259 Occ=0.000000D+00 E= 5.857799D+00
MO Center= 2.2D-01, -3.2D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.732064 10 O s 192 -2.556782 9 C s
104 2.271913 5 C pz 159 2.166964 7 N s
105 1.973772 5 C s 191 1.886657 9 C pz
37 -1.847358 2 N s 132 -1.843444 6 N s
196 -1.825114 9 C s 41 -1.761939 2 N s
Vector 260 Occ=0.000000D+00 E= 6.411349D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.846719 10 O d -2 228 0.550140 10 O d -1
231 -0.497304 10 O d 2 232 -0.452864 10 O d -2
233 -0.293421 10 O d -1 236 0.266474 10 O d 2
205 0.214282 9 C d -2 206 0.149637 9 C d -1
230 0.131558 10 O d 1 247 0.124385 11 N px
Vector 261 Occ=0.000000D+00 E= 6.460755D+00
MO Center= -7.9D-01, -9.4D-01, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.842557 7 N s 39 0.736987 2 N py
10 0.670736 1 O s 40 0.662588 2 N pz
103 -0.640978 5 C py 38 -0.559743 2 N px
72 0.557920 3 O d -2 128 0.498510 6 N s
76 0.483361 3 O d 2 132 -0.463306 6 N s
Vector 262 Occ=0.000000D+00 E= 6.467986D+00
MO Center= 7.4D-01, 7.1D-02, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.432987 7 N s 196 -1.380742 9 C s
101 -1.229925 5 C s 132 -1.233517 6 N s
155 -1.053893 7 N s 41 1.038108 2 N s
195 0.982446 9 C pz 219 0.955145 10 O s
128 0.836679 6 N s 105 0.817311 5 C s
Vector 263 Occ=0.000000D+00 E= 6.477855D+00
MO Center= 1.5D-01, -1.1D+00, 3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.165056 5 C s 105 1.691280 5 C s
246 -1.368757 11 N s 37 -1.175517 2 N s
196 -1.118246 9 C s 195 1.077532 9 C pz
219 1.007277 10 O s 41 -0.859126 2 N s
103 -0.756384 5 C py 40 0.742576 2 N pz
Vector 264 Occ=0.000000D+00 E= 6.506316D+00
MO Center= -5.6D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.112747 11 N s 159 -0.936864 7 N s
155 0.879608 7 N s 41 -0.769378 2 N s
19 0.744843 1 O d -1 128 -0.704655 6 N s
10 -0.676428 1 O s 73 -0.656017 3 O d -1
246 0.600718 11 N s 195 -0.587610 9 C pz
Vector 265 Occ=0.000000D+00 E= 6.521983D+00
MO Center= -9.0D-01, -1.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.964231 5 C s 37 1.850538 2 N s
41 1.313742 2 N s 105 -1.277316 5 C s
196 0.867592 9 C s 39 0.729039 2 N py
104 -0.698470 5 C pz 132 0.698396 6 N s
159 -0.689308 7 N s 76 0.663894 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627018D+00
MO Center= -1.1D+00, -8.6D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.490028 3 O s 159 -1.044756 7 N s
68 0.982605 3 O s 128 -0.945042 6 N s
65 0.901940 3 O px 246 0.899205 11 N s
10 -0.792739 1 O s 103 0.789769 5 C py
72 0.737773 3 O d -2 39 -0.702121 2 N py
Vector 267 Occ=0.000000D+00 E= 6.677220D+00
MO Center= 1.2D+00, 6.2D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.820001 10 O d 0 234 -0.632791 10 O d 0
159 -0.601488 7 N s 10 0.578941 1 O s
230 -0.540563 10 O d 1 207 -0.491392 9 C d 0
220 -0.489999 10 O px 64 0.418944 3 O s
231 -0.415825 10 O d 2 235 0.415589 10 O d 1
Vector 268 Occ=0.000000D+00 E= 6.684825D+00
MO Center= -4.1D-01, -1.2D+00, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.809175 7 N s 10 -1.594676 1 O s
41 -1.486731 2 N s 39 -1.224805 2 N py
101 1.147375 5 C s 40 1.121976 2 N pz
64 -1.088311 3 O s 132 -1.078436 6 N s
104 1.043060 5 C pz 11 0.995883 1 O px
Vector 269 Occ=0.000000D+00 E= 6.766004D+00
MO Center= -1.1D+00, -8.4D-01, 1.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.778205 3 O s 64 2.594724 3 O s
14 -1.876411 1 O s 39 -1.790855 2 N py
10 -1.561981 1 O s 159 -1.538875 7 N s
38 1.422626 2 N px 43 -1.280795 2 N py
65 1.156178 3 O px 37 -1.107445 2 N s
Vector 270 Occ=0.000000D+00 E= 6.776691D+00
MO Center= -3.9D-01, -1.7D+00, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.361660 2 N s 10 -2.055834 1 O s
14 -1.625315 1 O s 64 -1.089836 3 O s
192 1.030980 9 C s 196 0.968479 9 C s
43 -0.891319 2 N py 132 0.879671 6 N s
246 -0.795596 11 N s 12 -0.790574 1 O py
Vector 271 Occ=0.000000D+00 E= 6.853512D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.540882 9 C s 219 -2.557518 10 O s
132 2.294305 6 N s 159 -2.132833 7 N s
223 -1.691176 10 O s 222 -1.519857 10 O pz
196 1.186125 9 C s 250 -1.094071 11 N s
246 -1.054616 11 N s 230 0.873206 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898713D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.308080 9 C d -1 221 1.065583 10 O py
228 -0.969231 10 O d -1 233 0.946918 10 O d -1
246 0.827235 11 N s 248 0.820677 11 N py
192 -0.616097 9 C s 205 -0.616577 9 C d -2
157 0.522907 7 N py 155 -0.504881 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990104D+00
MO Center= -4.9D-01, -1.6D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.505682 1 O s 68 -2.467746 3 O s
43 1.673645 2 N py 275 1.643194 13 H s
12 1.619120 1 O py 67 1.337047 3 O pz
39 1.307019 2 N py 38 -1.172532 2 N px
42 -1.101268 2 N px 159 1.080931 7 N s
Vector 274 Occ=0.000000D+00 E= 7.031741D+00
MO Center= -9.8D-01, -9.9D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.779890 2 N s 83 -1.603247 4 H s
67 1.507776 3 O pz 159 1.320654 7 N s
68 -1.005209 3 O s 132 -0.996608 6 N s
12 -0.989523 1 O py 275 -0.942666 13 H s
64 0.762929 3 O s 91 0.743658 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352975D+01
MO Center= 1.0D-01, 2.0D-02, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.031830 5 C s 92 -1.836119 5 C s
101 -1.704369 5 C s 246 1.268194 11 N s
192 -1.191156 9 C s 37 1.052745 2 N s
184 0.986948 9 C s 183 -0.891954 9 C s
97 -0.872804 5 C s 219 0.870480 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372793D+01
MO Center= 6.7D-01, 5.1D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.052377 9 C s 183 -1.840089 9 C s
219 1.746282 10 O s 192 -1.233608 9 C s
196 1.104878 9 C s 188 -1.066403 9 C s
105 -1.015650 5 C s 93 -0.997768 5 C s
195 0.948245 9 C pz 92 0.894195 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498812D+01
MO Center= -1.9D-01, 6.2D-01, 7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.431685 5 C s 147 -1.381951 7 N s
29 -1.299358 2 N s 146 1.300258 7 N s
28 1.219885 2 N s 120 -1.146513 6 N s
119 1.079292 6 N s 128 -0.887960 6 N s
250 -0.848114 11 N s 192 0.797612 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517104D+01
MO Center= -2.4D-01, 1.9D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.702735 2 N s 28 1.589705 2 N s
147 1.425361 7 N s 146 -1.333765 7 N s
250 0.643018 11 N s 192 -0.628335 9 C s
41 -0.548963 2 N s 104 0.550851 5 C pz
33 0.499064 2 N s 248 0.477751 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520547D+01
MO Center= 2.6D-02, 5.0D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.404617 6 N s 238 -1.327199 11 N s
119 1.313922 6 N s 237 1.243425 11 N s
147 0.951799 7 N s 128 -0.891487 6 N s
146 -0.889896 7 N s 29 0.801775 2 N s
103 0.783088 5 C py 28 -0.747780 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528676D+01
MO Center= 2.4D-01, 2.8D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.737108 11 N s 237 1.623430 11 N s
120 1.347539 6 N s 119 -1.257434 6 N s
246 -1.027703 11 N s 128 0.888161 6 N s
147 -0.643573 7 N s 195 0.644992 9 C pz
105 0.600534 5 C s 146 0.600274 7 N s
Vector 281 Occ=0.000000D+00 E= 4.952947D+01
MO Center= -6.1D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.209136 2 N s 2 1.803909 1 O s
1 -1.725570 1 O s 56 1.501152 3 O s
55 -1.436191 3 O s 14 -1.087116 1 O s
68 -0.844281 3 O s 10 0.691633 1 O s
64 0.538224 3 O s 108 -0.539091 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956603D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.792715 3 O s 55 1.713596 3 O s
2 1.506580 1 O s 1 -1.439861 1 O s
68 1.077637 3 O s 14 -0.881316 1 O s
64 -0.788733 3 O s 10 0.673789 1 O s
43 -0.643065 2 N py 132 0.620308 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967042D+01
MO Center= 1.4D+00, 8.4D-01, -2.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340288 10 O s 210 2.235657 10 O s
195 -0.747083 9 C pz 219 -0.699985 10 O s
128 -0.533168 6 N s 223 -0.442445 10 O s
215 0.423793 10 O s 155 0.407527 7 N s
193 0.391973 9 C px 105 -0.385844 5 C s
center of mass
--------------
x = 0.06503524 y = -0.01075513 z = -0.12972109
moments of inertia (a.u.)
------------------
1727.771041973102 -128.231154274560 530.013190468310
-128.231154274560 1368.700433373650 503.443001871246
530.013190468310 503.443001871246 974.967020625013
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.451029 -1.970030 -1.970030 3.489031
1 0 1 0 -0.522766 1.035300 1.035300 -2.593367
1 0 0 1 1.114729 3.722030 3.722030 -6.329330
2 2 0 0 -30.829294 -95.155578 -95.155578 159.481861
2 1 1 0 3.126256 -31.587560 -31.587560 66.301375
2 1 0 1 -6.888093 134.325482 134.325482 -275.539056
2 0 2 0 -10.297022 -186.932531 -186.932531 363.568039
2 0 1 1 -11.696102 126.574827 126.574827 -264.845757
2 0 0 2 -14.792022 -285.286864 -285.286864 555.781705
Line search:
step= 1.00 grad=-2.9D-04 hess= 1.4D-04 energy= -522.559314 mode=accept
new step= 1.00 predicted energy= -522.559314
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 16
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05879935 -2.14233092 1.25880149
2 N 7.0000 -0.51082168 -0.88467316 1.19458536
3 O 8.0000 -1.41762753 -0.43395496 2.05909365
4 H 1.0000 -1.09502985 -0.58528363 2.97791224
5 C 6.0000 -0.07167648 -0.12847073 0.21759964
6 N 7.0000 -0.39766904 1.24783401 0.21381046
7 N 7.0000 0.08100854 1.69625485 -0.83788311
8 H 1.0000 -0.03272743 2.69492179 -1.07941414
9 C 6.0000 0.83834407 0.65999726 -1.68147426
10 O 8.0000 1.38394234 0.85884393 -2.68813182
11 N 7.0000 0.66235087 -0.46323346 -0.85382765
12 H 1.0000 1.05616055 -1.37372924 -1.08398853
13 H 1.0000 -0.78629737 -2.73115884 1.56449858
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2320541503
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.4890313315 -2.5933665409 -6.3293302424
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3708.8
Time prior to 1st pass: 3708.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5593142396 -9.92D+02 5.16D-07 8.97D-09 3722.7
d= 0,ls=0.0,diis 2 -522.5593142359 3.66D-09 3.68D-07 4.98D-08 3736.3
Total DFT energy = -522.559314235928
One electron energy = -1615.696211300846
Coulomb energy = 689.006571157366
Exchange-Corr. energy = -65.101728242706
Nuclear repulsion energy = 469.232054150258
Numeric. integr. density = 65.999998090272
Total iterative time = 27.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962522D+01
MO Center= -5.9D-02, -2.1D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469650 1 O s
14 0.029751 1 O s 41 -0.027711 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961878D+01
MO Center= -1.4D+00, -4.3D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469650 3 O s
41 -0.032351 2 N s 68 0.029784 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953985D+01
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495193D+01
MO Center= -5.1D-01, -8.8D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465556 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487685D+01
MO Center= 8.1D-02, 1.7D+00, -8.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557307 7 N s 147 0.465634 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485618D+01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465695 6 N s
128 -0.031593 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480035D+01
MO Center= 6.6D-01, -4.6D-01, -8.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075164D+01
MO Center= -7.2D-02, -1.3D-01, 2.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563006 5 C s 93 0.462920 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073550D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633688D+00
MO Center= -6.0D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362884 2 N s 6 0.276861 1 O s
60 0.269175 3 O s 41 0.241189 2 N s
10 0.214231 1 O s 64 0.203150 3 O s
37 0.170169 2 N s 14 -0.154175 1 O s
68 -0.141633 3 O s 29 -0.129973 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568549D+00
MO Center= 1.6D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.329833 7 N s 124 0.310695 6 N s
128 0.177620 6 N s 155 0.174656 7 N s
188 0.135046 9 C s 97 0.131274 5 C s
242 0.126297 11 N s 246 0.125674 11 N s
147 -0.119478 7 N s 120 -0.112852 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495846D+00
MO Center= -6.5D-01, -1.2D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.376007 3 O s 6 0.370893 1 O s
64 -0.318615 3 O s 10 0.313946 1 O s
68 0.172928 3 O s 14 -0.163351 1 O s
56 0.129770 3 O s 2 -0.127895 1 O s
35 -0.109816 2 N py 43 -0.105509 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487300D+00
MO Center= 1.0D+00, 7.6D-01, -2.0D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.457921 10 O s 219 0.316586 10 O s
188 0.261645 9 C s 211 -0.159147 10 O s
124 -0.118996 6 N s 218 0.104222 10 O pz
184 -0.099315 9 C s 210 -0.099573 10 O s
191 -0.091920 9 C pz 187 -0.087052 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.401742D+00
MO Center= 3.1D-01, -5.4D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.378631 11 N s 246 0.251561 11 N s
97 0.241401 5 C s 151 -0.199849 7 N s
238 -0.138686 11 N s 6 -0.116444 1 O s
124 -0.108749 6 N s 10 -0.100230 1 O s
215 -0.095417 10 O s 93 -0.090172 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320559D+00
MO Center= -2.0D-01, -4.5D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252021 2 N s 242 -0.215346 11 N s
97 0.211950 5 C s 37 0.209342 2 N s
60 -0.197012 3 O s 246 -0.182276 11 N s
64 -0.172518 3 O s 6 -0.166831 1 O s
41 -0.145452 2 N s 10 -0.135426 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214588D+00
MO Center= -7.3D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308848 7 N s 124 -0.267037 6 N s
155 0.267642 7 N s 128 -0.254656 6 N s
33 0.187744 2 N s 37 0.142109 2 N s
196 0.134519 9 C s 99 -0.131016 5 C py
41 -0.123057 2 N s 6 -0.120102 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110132D+00
MO Center= 2.7D-01, 4.5D-01, -6.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.358008 7 N s 132 -0.284109 6 N s
188 -0.218950 9 C s 196 -0.203946 9 C s
242 0.150651 11 N s 244 -0.151393 11 N py
154 0.144627 7 N pz 105 0.141250 5 C s
126 0.133720 6 N py 192 -0.129094 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085436D+00
MO Center= -2.7D-01, -2.3D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235179 5 C s 33 -0.175019 2 N s
63 0.171833 3 O pz 37 -0.140148 2 N s
245 0.140652 11 N pz 60 0.137109 3 O s
64 0.128023 3 O s 101 0.117360 5 C s
36 -0.116470 2 N pz 59 0.115897 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.062563D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241962 1 O py 35 -0.182228 2 N py
4 0.161964 1 O py 12 0.143053 1 O py
63 0.138308 3 O pz 34 0.133583 2 N px
31 -0.119211 2 N py 275 -0.118509 13 H s
153 -0.108305 7 N py 274 -0.107089 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023120D+00
MO Center= -2.8D-02, -3.8D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.197480 11 N pz 100 0.194354 5 C pz
63 0.157107 3 O pz 188 0.153037 9 C s
34 0.149228 2 N px 241 -0.133129 11 N pz
96 0.132204 5 C pz 243 0.130723 11 N px
59 0.105703 3 O pz 249 -0.103481 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.811710D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182839 7 N py 36 0.172199 2 N pz
99 0.166717 5 C py 127 0.166657 6 N pz
128 0.135103 6 N s 126 -0.133333 6 N py
174 0.131744 8 H s 149 0.126875 7 N py
154 -0.122570 7 N pz 32 0.116315 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.526824D-01
MO Center= -2.7D-01, -1.0D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.159981 2 N py 98 0.149036 5 C px
125 0.135453 6 N px 36 0.129985 2 N pz
154 0.123936 7 N pz 61 0.117810 3 O px
31 0.104649 2 N py 34 0.099172 2 N px
40 0.097556 2 N pz 126 0.096920 6 N py
Vector 23 Occ=2.000000D+00 E=-9.417984D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258868 11 N py 153 0.197637 7 N py
190 -0.188897 9 C py 265 -0.187362 12 H s
240 0.176220 11 N py 159 0.138640 7 N s
149 0.131935 7 N py 264 -0.132038 12 H s
186 -0.128893 9 C py 248 0.115342 11 N py
Vector 24 Occ=2.000000D+00 E=-9.118949D-01
MO Center= -1.7D-01, 2.6D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185674 7 N px 61 -0.145242 3 O px
64 0.131971 3 O s 125 0.131396 6 N px
36 -0.129007 2 N pz 156 0.128734 7 N px
148 0.119896 7 N px 127 0.107001 6 N pz
189 0.106624 9 C px 35 -0.104922 2 N py
Vector 25 Occ=2.000000D+00 E=-8.833352D-01
MO Center= -5.4D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.267882 1 O px 10 0.261815 1 O s
6 0.192200 1 O s 11 0.192619 1 O px
64 0.186756 3 O s 3 0.185809 1 O px
63 -0.175945 3 O pz 37 -0.151823 2 N s
60 0.150850 3 O s 275 -0.132087 13 H s
Vector 26 Occ=2.000000D+00 E=-8.549944D-01
MO Center= 1.3D+00, 8.4D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433380 10 O s 215 0.294791 10 O s
218 -0.287484 10 O pz 188 -0.223060 9 C s
214 -0.208086 10 O pz 192 -0.183665 9 C s
216 0.168631 10 O px 191 0.165723 9 C pz
222 -0.148832 10 O pz 212 0.121482 10 O px
Vector 27 Occ=2.000000D+00 E=-8.189420D-01
MO Center= 6.1D-01, 7.3D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.188012 10 O px 189 0.183364 9 C px
125 -0.160762 6 N px 243 0.157564 11 N px
152 -0.150941 7 N px 220 0.143280 10 O px
212 0.126580 10 O px 185 0.123921 9 C px
247 0.122536 11 N px 218 0.120408 10 O pz
Vector 28 Occ=2.000000D+00 E=-8.008495D-01
MO Center= -4.4D-01, -6.3D-01, 8.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.194539 3 O px 64 0.193093 3 O s
9 0.191531 1 O pz 13 0.163126 1 O pz
10 -0.148034 1 O s 65 -0.137799 3 O px
7 -0.134518 1 O px 57 -0.134974 3 O px
5 0.131419 1 O pz 62 0.129057 3 O py
Vector 29 Occ=2.000000D+00 E=-7.927842D-01
MO Center= -1.9D-01, 7.8D-01, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.364205 6 N s 124 0.210198 6 N s
126 0.172961 6 N py 127 0.162788 6 N pz
217 0.162555 10 O py 101 -0.146420 5 C s
125 -0.146410 6 N px 155 -0.137840 7 N s
61 0.131488 3 O px 130 0.122003 6 N py
Vector 30 Occ=2.000000D+00 E=-7.754912D-01
MO Center= 4.1D-02, -9.0D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.286721 1 O pz 13 0.253081 1 O pz
5 0.196477 1 O pz 243 -0.133619 11 N px
7 0.131903 1 O px 98 -0.131398 5 C px
11 0.107099 1 O px 61 -0.107326 3 O px
216 0.101770 10 O px 102 -0.099595 5 C px
Vector 31 Occ=2.000000D+00 E=-7.690746D-01
MO Center= -6.8D-01, -3.1D-01, 1.1D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.341181 3 O py 66 0.294742 3 O py
58 0.234768 3 O py 128 -0.130039 6 N s
7 -0.127677 1 O px 105 -0.128219 5 C s
132 -0.118053 6 N s 101 -0.111800 5 C s
243 -0.105174 11 N px 159 0.103128 7 N s
Vector 32 Occ=2.000000D+00 E=-7.040677D-01
MO Center= 9.2D-01, 8.8D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.353151 10 O py 221 0.285057 10 O py
213 0.242877 10 O py 128 -0.164825 6 N s
159 -0.164470 7 N s 41 0.148287 2 N s
216 -0.124855 10 O px 127 -0.116791 6 N pz
154 0.111848 7 N pz 220 -0.096915 10 O px
Vector 33 Occ=2.000000D+00 E=-6.798345D-01
MO Center= 6.4D-02, -5.1D-01, 9.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.193934 11 N px 34 0.182811 2 N px
247 -0.170701 11 N px 9 -0.162481 1 O pz
38 0.162425 2 N px 13 -0.159141 1 O pz
216 0.147660 10 O px 239 -0.128550 11 N px
245 -0.126334 11 N pz 36 0.124849 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.652052D-01
MO Center= -1.2D-01, 6.5D-01, -5.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.243273 6 N px 125 0.238676 6 N px
156 -0.233484 7 N px 152 -0.223267 7 N px
34 -0.178816 2 N px 38 -0.170719 2 N px
121 0.157289 6 N px 148 -0.145691 7 N px
131 0.134374 6 N pz 158 -0.134719 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.077949D-01
MO Center= -5.1D-02, 2.3D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.413042 5 C px 98 0.304042 5 C px
129 -0.278711 6 N px 104 0.275320 5 C pz
125 -0.213335 6 N px 94 0.192543 5 C px
100 0.189433 5 C pz 38 -0.185564 2 N px
156 0.180524 7 N px 40 -0.172229 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.678031D-01
MO Center= 7.6D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.504084 9 C px 189 0.330603 9 C px
195 0.264434 9 C pz 247 -0.260275 11 N px
220 -0.250108 10 O px 132 0.235430 6 N s
102 0.221675 5 C px 216 -0.212568 10 O px
185 0.211262 9 C px 191 0.184141 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.488579D-01
MO Center= -6.0D-01, -1.1D+00, 1.6D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.344439 2 N s 68 -0.653930 3 O s
37 0.625330 2 N s 64 -0.469967 3 O s
14 -0.398377 1 O s 10 -0.384597 1 O s
84 0.363708 4 H s 132 -0.342898 6 N s
33 0.236637 2 N s 101 -0.227957 5 C s
Vector 38 Occ=0.000000D+00 E=-3.426553D-01
MO Center= -4.2D-01, -7.5D-01, 8.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.629527 6 N s 68 0.535342 3 O s
14 -0.508575 1 O s 276 0.434820 13 H s
10 -0.404980 1 O s 246 -0.374353 11 N s
159 -0.361303 7 N s 128 0.328175 6 N s
64 0.315009 3 O s 103 -0.306302 5 C py
Vector 39 Occ=0.000000D+00 E=-3.229789D-01
MO Center= 2.9D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.834463 6 N s 196 -0.683972 9 C s
41 0.672369 2 N s 155 0.563227 7 N s
37 0.516834 2 N s 246 0.496524 11 N s
192 -0.482053 9 C s 162 -0.406531 7 N pz
266 -0.404848 12 H s 14 -0.374322 1 O s
Vector 40 Occ=0.000000D+00 E=-3.092920D-01
MO Center= -5.1D-01, -5.4D-01, 1.2D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.184033 2 N s 37 0.892513 2 N s
159 -0.744161 7 N s 105 -0.731855 5 C s
175 0.471258 8 H s 84 -0.374096 4 H s
33 0.353616 2 N s 276 -0.349412 13 H s
155 -0.346889 7 N s 250 -0.309951 11 N s
Vector 41 Occ=0.000000D+00 E=-2.901524D-01
MO Center= -4.4D-02, 8.7D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.659724 2 N s 175 -0.661394 8 H s
105 0.610078 5 C s 159 0.502353 7 N s
132 -0.490416 6 N s 84 -0.424809 4 H s
155 0.376727 7 N s 176 -0.347914 8 H s
192 -0.329404 9 C s 44 -0.320374 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.842130D-01
MO Center= 1.3D-01, -4.5D-01, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.689225 5 C s 196 0.600592 9 C s
266 -0.577854 12 H s 276 -0.551933 13 H s
192 -0.488215 9 C s 108 0.405947 5 C pz
223 -0.371761 10 O s 101 -0.332731 5 C s
135 -0.321662 6 N pz 41 0.299397 2 N s
Vector 43 Occ=0.000000D+00 E=-2.586119D-01
MO Center= -3.7D-01, -1.1D+00, 6.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312937 6 N s 196 -0.885371 9 C s
159 -0.827086 7 N s 84 0.699679 4 H s
276 -0.604393 13 H s 266 0.535440 12 H s
14 0.484770 1 O s 250 -0.477553 11 N s
68 -0.473467 3 O s 246 -0.439834 11 N s
Vector 44 Occ=0.000000D+00 E=-2.425395D-01
MO Center= 2.1D-01, 1.7D-01, -6.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.673474 9 C s 105 -0.863724 5 C s
132 -0.859356 6 N s 192 0.819128 9 C s
108 0.722385 5 C pz 162 0.525855 7 N pz
253 0.489222 11 N pz 199 0.464567 9 C pz
250 0.453102 11 N s 106 0.351019 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385385D-01
MO Center= 2.2D-01, 6.0D-01, -4.4D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.262770 9 C s 105 -1.056576 5 C s
192 0.873693 9 C s 68 -0.818609 3 O s
14 0.767994 1 O s 84 0.688154 4 H s
107 -0.636934 5 C py 276 -0.604073 13 H s
108 -0.472599 5 C pz 44 0.459103 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309028D-01
MO Center= 5.2D-01, 3.3D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.439492 5 C pz 41 -1.289070 2 N s
106 -0.978505 5 C px 276 -0.681217 13 H s
107 -0.667281 5 C py 159 -0.665879 7 N s
199 0.630070 9 C pz 196 0.611040 9 C s
14 0.539602 1 O s 223 0.530644 10 O s
Vector 47 Occ=0.000000D+00 E=-2.130108D-01
MO Center= 4.0D-02, -1.5D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.043145 2 N s 132 -1.964641 6 N s
107 1.736904 5 C py 159 1.255360 7 N s
14 -1.111661 1 O s 101 0.974418 5 C s
196 -0.812257 9 C s 108 -0.682979 5 C pz
42 0.448900 2 N px 267 -0.437270 12 H s
Vector 48 Occ=0.000000D+00 E=-1.923852D-01
MO Center= 6.7D-02, 6.2D-01, 7.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.592217 6 N s 159 -6.327833 7 N s
162 -1.984383 7 N pz 135 -1.865860 6 N pz
105 1.435214 5 C s 107 -1.439178 5 C py
161 1.233632 7 N py 41 1.022732 2 N s
252 0.990160 11 N py 133 0.799855 6 N px
Vector 49 Occ=0.000000D+00 E=-1.894232D-01
MO Center= -3.9D-01, 1.4D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.590020 7 N s 132 3.404525 6 N s
160 1.062936 7 N px 135 -1.008673 6 N pz
162 -0.964049 7 N pz 107 -0.898595 5 C py
134 0.860445 6 N py 253 -0.861253 11 N pz
133 0.806545 6 N px 105 0.667626 5 C s
Vector 50 Occ=0.000000D+00 E=-1.802542D-01
MO Center= -1.5D-01, -5.9D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.562294 6 N s 159 -2.468408 7 N s
196 -1.238594 9 C s 162 -1.218094 7 N pz
105 1.065045 5 C s 41 1.048244 2 N s
42 -0.979468 2 N px 276 0.929405 13 H s
251 0.813536 11 N px 14 -0.799934 1 O s
Vector 51 Occ=0.000000D+00 E=-1.731331D-01
MO Center= 2.2D-01, 6.5D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.804983 5 C pz 159 -2.068596 7 N s
250 1.836057 11 N s 68 1.563352 3 O s
84 -1.316104 4 H s 41 -1.225904 2 N s
134 1.222233 6 N py 132 1.173402 6 N s
162 -0.928741 7 N pz 199 -0.873083 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.602919D-01
MO Center= 1.8D-01, -6.2D-01, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.094993 9 C s 198 -1.406932 9 C py
101 -1.374522 5 C s 108 1.360122 5 C pz
159 -1.277679 7 N s 276 1.224231 13 H s
199 0.981643 9 C pz 14 -0.975653 1 O s
161 0.866974 7 N py 132 0.822585 6 N s
Vector 53 Occ=0.000000D+00 E=-1.566525D-01
MO Center= 9.0D-01, -6.1D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.009343 2 N s 252 -1.965227 11 N py
108 -1.255126 5 C pz 196 -1.256355 9 C s
198 1.125740 9 C py 14 -1.047522 1 O s
132 1.032635 6 N s 107 1.024411 5 C py
267 -1.002318 12 H s 106 0.973871 5 C px
Vector 54 Occ=0.000000D+00 E=-1.525196D-01
MO Center= -1.9D-01, 3.6D-01, -9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.840772 5 C pz 196 3.373414 9 C s
41 -3.238935 2 N s 159 -3.065550 7 N s
106 -2.900786 5 C px 135 -1.600343 6 N pz
132 1.414389 6 N s 198 1.268665 9 C py
267 1.168044 12 H s 250 0.974360 11 N s
Vector 55 Occ=0.000000D+00 E=-1.485155D-01
MO Center= -6.4D-01, -1.1D-01, 1.8D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.288674 7 N s 41 4.228459 2 N s
132 -3.671896 6 N s 68 -2.538668 3 O s
44 2.082508 2 N pz 162 1.739725 7 N pz
14 -1.401637 1 O s 85 -1.340696 4 H s
135 1.286026 6 N pz 43 -1.232746 2 N py
Vector 56 Occ=0.000000D+00 E=-1.282291D-01
MO Center= -6.6D-01, -7.2D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.442621 6 N s 107 1.983826 5 C py
105 1.750093 5 C s 159 -1.442746 7 N s
161 1.445765 7 N py 44 1.325044 2 N pz
134 -1.303818 6 N py 199 -0.964217 9 C pz
135 -0.936789 6 N pz 252 -0.925201 11 N py
Vector 57 Occ=0.000000D+00 E=-1.252703D-01
MO Center= -3.6D-02, -1.3D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.441058 7 N s 132 -3.360821 6 N s
105 3.128272 5 C s 161 -1.659442 7 N py
176 1.610649 8 H s 250 -1.609769 11 N s
107 -1.557906 5 C py 43 -1.546048 2 N py
162 1.537324 7 N pz 41 -1.505630 2 N s
Vector 58 Occ=0.000000D+00 E=-1.154889D-01
MO Center= 7.7D-01, -6.8D-01, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.825446 9 C s 267 -2.862956 12 H s
68 1.827374 3 O s 42 1.589430 2 N px
41 -1.540595 2 N s 132 1.402306 6 N s
252 -1.352003 11 N py 107 -1.239078 5 C py
250 -1.242231 11 N s 159 -1.210219 7 N s
Vector 59 Occ=0.000000D+00 E=-1.133623D-01
MO Center= -7.9D-01, 8.4D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.142984 11 N s 43 -2.433140 2 N py
132 1.908167 6 N s 14 -1.873725 1 O s
176 -1.781632 8 H s 42 1.628320 2 N px
159 -1.600412 7 N s 107 1.532726 5 C py
105 -1.478520 5 C s 160 1.383712 7 N px
Vector 60 Occ=0.000000D+00 E=-1.087515D-01
MO Center= 2.9D-01, 4.7D-01, -8.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.390320 9 C s 108 6.780234 5 C pz
105 -6.673778 5 C s 132 4.599936 6 N s
199 4.612368 9 C pz 41 -4.325137 2 N s
159 -4.313477 7 N s 106 -3.211914 5 C px
107 -2.511708 5 C py 198 -2.275171 9 C py
Vector 61 Occ=0.000000D+00 E=-1.019538D-01
MO Center= 2.1D-01, 1.2D+00, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.105352 5 C s 132 -5.980452 6 N s
159 5.604548 7 N s 196 -3.768132 9 C s
108 -3.132880 5 C pz 199 -2.952718 9 C pz
106 2.052504 5 C px 176 -1.900252 8 H s
68 -1.555462 3 O s 162 1.531105 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.006149D-01
MO Center= 3.4D-02, -4.7D-01, -2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.275935 9 C s 43 4.418253 2 N py
107 -4.163204 5 C py 14 3.151791 1 O s
105 -3.064627 5 C s 41 -2.847466 2 N s
108 2.543811 5 C pz 159 -2.441479 7 N s
267 -2.368517 12 H s 134 2.044779 6 N py
Vector 63 Occ=0.000000D+00 E=-9.307239D-02
MO Center= -3.4D-01, 3.1D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.618990 5 C s 196 -7.008893 9 C s
159 -5.278478 7 N s 132 4.201913 6 N s
135 -3.474681 6 N pz 250 -2.682180 11 N s
107 2.450026 5 C py 160 2.297959 7 N px
199 -2.194694 9 C pz 162 -2.161589 7 N pz
Vector 64 Occ=0.000000D+00 E=-8.538967D-02
MO Center= -1.6D-01, -6.1D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.813333 9 C s 108 6.423097 5 C pz
41 -5.485445 2 N s 107 -5.232077 5 C py
105 -5.115124 5 C s 44 -3.090875 2 N pz
159 -3.029509 7 N s 250 -3.002400 11 N s
106 -2.908147 5 C px 199 2.899448 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.077943D-02
MO Center= 1.9D-01, -1.9D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.535083 5 C px 14 2.752714 1 O s
68 -2.661473 3 O s 42 -2.348288 2 N px
108 2.304896 5 C pz 43 2.020720 2 N py
251 -2.024609 11 N px 133 -1.880298 6 N px
196 1.865903 9 C s 132 -1.165292 6 N s
Vector 66 Occ=0.000000D+00 E=-6.411579D-02
MO Center= -9.6D-02, -9.2D-01, -6.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.944606 7 N s 105 -5.191841 5 C s
41 4.621179 2 N s 43 -3.563335 2 N py
44 -2.073820 2 N pz 276 -2.076235 13 H s
14 -1.828003 1 O s 16 -1.794458 1 O py
108 1.664400 5 C pz 198 -1.656562 9 C py
Vector 67 Occ=0.000000D+00 E=-5.574794D-02
MO Center= 2.1D-01, 2.0D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.994747 7 N s 132 -7.932858 6 N s
105 -7.362553 5 C s 41 4.114286 2 N s
107 -3.504924 5 C py 43 3.064237 2 N py
162 2.993496 7 N pz 135 2.442762 6 N pz
250 2.334579 11 N s 196 1.990645 9 C s
Vector 68 Occ=0.000000D+00 E=-5.282487D-02
MO Center= 1.8D-01, -4.1D-01, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.527017 9 C s 250 -6.047845 11 N s
41 -5.907261 2 N s 105 2.966833 5 C s
101 2.616188 5 C s 132 -2.452631 6 N s
252 -2.154461 11 N py 267 -2.124791 12 H s
108 2.072649 5 C pz 199 1.925471 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.886301D-02
MO Center= -8.6D-02, -7.9D-01, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.091876 9 C s 42 2.576153 2 N px
107 2.524318 5 C py 159 2.262596 7 N s
253 2.203054 11 N pz 43 -2.132342 2 N py
105 -2.097996 5 C s 250 -2.032439 11 N s
15 -1.985184 1 O px 132 -1.994939 6 N s
Vector 70 Occ=0.000000D+00 E=-3.890019D-02
MO Center= -1.8D-01, -5.9D-01, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.238353 2 N px 276 -2.760387 13 H s
15 -2.493974 1 O px 198 2.457372 9 C py
267 2.275802 12 H s 161 -2.132957 7 N py
43 -2.109854 2 N py 252 1.966468 11 N py
132 -1.914262 6 N s 196 -1.878800 9 C s
Vector 71 Occ=0.000000D+00 E=-3.691387D-02
MO Center= 3.9D-01, -9.3D-02, -8.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.076497 5 C s 196 -13.568446 9 C s
159 8.214477 7 N s 41 -7.723863 2 N s
253 -5.373090 11 N pz 108 -5.106984 5 C pz
199 -3.213597 9 C pz 251 3.215133 11 N px
68 3.177804 3 O s 134 -3.077286 6 N py
Vector 72 Occ=0.000000D+00 E=-2.964610D-02
MO Center= -3.1D-01, -9.2D-01, 9.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.350323 7 N s 132 9.475784 6 N s
250 6.296927 11 N s 41 -5.745828 2 N s
44 5.003166 2 N pz 135 -3.706602 6 N pz
14 3.449966 1 O s 43 2.689185 2 N py
106 -2.249190 5 C px 162 -2.208086 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.063554D-02
MO Center= 1.2D-01, 1.4D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.768067 2 N s 108 -5.565839 5 C pz
132 -5.491127 6 N s 107 5.410299 5 C py
105 -5.266061 5 C s 252 -4.231493 11 N py
198 4.153326 9 C py 44 -3.448682 2 N pz
159 -3.263649 7 N s 43 2.739845 2 N py
Vector 74 Occ=0.000000D+00 E=-1.450449D-02
MO Center= -7.8D-01, -2.0D-01, 3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -9.886047 11 N s 41 9.148147 2 N s
108 -9.127568 5 C pz 196 -8.278244 9 C s
159 7.221243 7 N s 132 -6.893810 6 N s
105 6.688198 5 C s 106 5.454535 5 C px
135 4.954045 6 N pz 162 3.689075 7 N pz
Vector 75 Occ=0.000000D+00 E=-5.448526D-03
MO Center= 2.4D-01, 4.0D-01, -3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.964277 11 N s 132 -10.095175 6 N s
108 5.910472 5 C pz 105 -5.439222 5 C s
162 5.428506 7 N pz 198 4.333142 9 C py
159 4.043461 7 N s 196 3.897370 9 C s
161 -3.714211 7 N py 266 -3.142885 12 H s
Vector 76 Occ=0.000000D+00 E= 1.147210D-02
MO Center= 2.1D-02, 4.6D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.326527 2 N py 159 7.628205 7 N s
14 7.355952 1 O s 42 -6.498415 2 N px
107 -6.414202 5 C py 68 -6.317444 3 O s
250 -5.567170 11 N s 106 4.385727 5 C px
44 4.199149 2 N pz 108 -3.702786 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.558425D-02
MO Center= -3.3D-01, 3.1D-01, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.355071 2 N s 132 -9.849166 6 N s
107 7.155916 5 C py 196 -5.915615 9 C s
105 4.667243 5 C s 84 -3.682377 4 H s
71 3.337816 3 O pz 159 3.348854 7 N s
44 -2.554134 2 N pz 14 -2.532672 1 O s
Vector 78 Occ=0.000000D+00 E= 2.974419D-02
MO Center= 2.5D-02, 5.5D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.816408 6 N s 196 22.420012 9 C s
159 -18.109404 7 N s 41 -17.181811 2 N s
108 16.528025 5 C pz 105 -16.396348 5 C s
107 -7.864488 5 C py 135 -6.245142 6 N pz
106 -5.815341 5 C px 250 4.840460 11 N s
Vector 79 Occ=0.000000D+00 E= 3.713545D-02
MO Center= 7.3D-01, 6.5D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.480664 6 N s 159 -11.005174 7 N s
106 -4.084618 5 C px 41 -3.906084 2 N s
196 3.186616 9 C s 135 -2.585504 6 N pz
162 -2.499874 7 N pz 197 2.295618 9 C px
199 2.258559 9 C pz 224 -2.185105 10 O px
Vector 80 Occ=0.000000D+00 E= 4.138053D-02
MO Center= 5.5D-02, 3.9D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.281455 6 N py 43 5.162903 2 N py
266 4.599766 12 H s 252 4.300415 11 N py
107 -3.569215 5 C py 14 3.187714 1 O s
250 -3.167021 11 N s 159 -2.603990 7 N s
192 -2.411675 9 C s 161 -2.373211 7 N py
Vector 81 Occ=0.000000D+00 E= 5.581956D-02
MO Center= -1.5D-02, -2.0D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -32.755465 7 N s 132 31.775594 6 N s
41 22.805835 2 N s 135 -9.592500 6 N pz
108 -9.520971 5 C pz 196 -9.515860 9 C s
162 -9.037532 7 N pz 14 -8.021909 1 O s
68 -6.160595 3 O s 44 5.984938 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.553957D-02
MO Center= 6.5D-01, 9.8D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.682759 2 N s 223 -7.660950 10 O s
196 -4.835018 9 C s 105 4.795463 5 C s
134 4.610620 6 N py 162 -4.329286 7 N pz
43 4.299883 2 N py 68 -3.657929 3 O s
159 3.544332 7 N s 108 -3.254464 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.259248D-02
MO Center= 2.4D-01, 1.0D+00, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.609491 7 N s 132 -20.154395 6 N s
161 -13.860485 7 N py 250 -10.205935 11 N s
252 -8.378136 11 N py 43 6.274668 2 N py
162 5.752749 7 N pz 44 -4.939984 2 N pz
175 4.713676 8 H s 107 -4.615535 5 C py
Vector 84 Occ=0.000000D+00 E= 8.792445D-02
MO Center= 1.0D+00, 8.5D-01, -1.9D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -49.184605 7 N s 132 45.298726 6 N s
135 -15.048394 6 N pz 162 -13.906729 7 N pz
105 -12.336269 5 C s 196 11.042408 9 C s
134 10.620624 6 N py 160 8.140470 7 N px
43 7.183082 2 N py 199 6.833248 9 C pz
Vector 85 Occ=0.000000D+00 E= 8.867236D-02
MO Center= 8.1D-01, 3.4D-01, -1.2D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 31.374182 5 C s 196 -30.961258 9 C s
108 -15.076812 5 C pz 199 -11.269408 9 C pz
14 10.438100 1 O s 106 8.848826 5 C px
159 -8.392531 7 N s 42 -6.870607 2 N px
43 6.851837 2 N py 134 5.760507 6 N py
Vector 86 Occ=0.000000D+00 E= 9.437702D-02
MO Center= 5.5D-01, 4.8D-02, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.675613 11 N py 159 -5.379468 7 N s
266 5.147781 12 H s 198 4.421369 9 C py
105 -4.099137 5 C s 14 -3.328394 1 O s
250 3.265606 11 N s 267 3.099939 12 H s
107 -2.769696 5 C py 41 2.662191 2 N s
Vector 87 Occ=0.000000D+00 E= 1.148594D-01
MO Center= 1.6D-01, 3.1D-01, -3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.241864 7 N s 132 8.624556 6 N s
68 6.385772 3 O s 196 5.003260 9 C s
44 -4.055588 2 N pz 105 -4.057413 5 C s
108 3.124118 5 C pz 135 -3.098800 6 N pz
41 -2.834027 2 N s 134 2.778248 6 N py
Vector 88 Occ=0.000000D+00 E= 1.189743D-01
MO Center= -3.0D-01, -1.1D+00, 9.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.883011 2 N s 159 19.658303 7 N s
132 -19.085832 6 N s 68 -14.766488 3 O s
196 -14.492818 9 C s 14 -13.758411 1 O s
108 -10.596459 5 C pz 105 8.490335 5 C s
44 7.733777 2 N pz 107 6.993792 5 C py
Vector 89 Occ=0.000000D+00 E= 1.535300D-01
MO Center= 3.0D-02, -9.8D-03, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.683792 1 O s 159 -9.268099 7 N s
196 9.005559 9 C s 68 -8.869395 3 O s
43 6.942937 2 N py 132 6.751684 6 N s
105 -6.572619 5 C s 223 -6.307778 10 O s
42 -4.822912 2 N px 108 4.502872 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.722673D-01
MO Center= -3.3D-01, -1.1D-01, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.979364 7 N s 132 -38.544875 6 N s
68 -15.404313 3 O s 135 12.875021 6 N pz
196 -11.439573 9 C s 14 10.835036 1 O s
162 9.054282 7 N pz 105 8.621802 5 C s
43 8.513748 2 N py 108 -5.997129 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.041612D-01
MO Center= -5.6D-01, -1.2D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.358520 7 N s 132 11.181749 6 N s
14 -6.529476 1 O s 43 -6.517079 2 N py
68 5.758059 3 O s 42 4.462862 2 N px
276 -3.967838 13 H s 135 -3.673199 6 N pz
16 -2.988940 1 O py 196 2.972740 9 C s
Vector 92 Occ=0.000000D+00 E= 2.164705D-01
MO Center= -5.9D-01, -1.2D+00, 1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.761447 7 N s 41 12.330890 2 N s
132 -12.023316 6 N s 196 -7.956626 9 C s
108 -6.616418 5 C pz 14 -5.990326 1 O s
43 -5.797143 2 N py 44 5.778468 2 N pz
135 5.796614 6 N pz 105 5.151514 5 C s
Vector 93 Occ=0.000000D+00 E= 2.395512D-01
MO Center= -7.8D-02, -1.6D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.347099 6 N s 159 -13.496574 7 N s
68 11.295620 3 O s 14 -9.224995 1 O s
42 7.014116 2 N px 43 -6.980162 2 N py
41 -6.135714 2 N s 106 -4.527214 5 C px
108 4.509937 5 C pz 135 -4.420367 6 N pz
Vector 94 Occ=0.000000D+00 E= 2.505359D-01
MO Center= 1.3D-01, -6.2D-01, -1.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.233384 11 N s 105 -8.443711 5 C s
159 -7.334468 7 N s 196 6.809272 9 C s
266 -5.721535 12 H s 252 -5.596083 11 N py
132 5.149870 6 N s 253 4.887258 11 N pz
14 4.795001 1 O s 108 4.755850 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.706457D-01
MO Center= 6.3D-02, 5.8D-01, -3.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.620477 6 N s 159 -10.932975 7 N s
250 7.580278 11 N s 14 6.227523 1 O s
135 -6.079082 6 N pz 41 -5.167155 2 N s
42 -5.114883 2 N px 175 -4.657422 8 H s
44 4.130790 2 N pz 162 -4.098146 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.740879D-01
MO Center= 4.9D-01, 2.4D-01, -9.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 2.537408 13 H s 101 -2.418844 5 C s
84 2.256634 4 H s 196 -2.219617 9 C s
175 2.201925 8 H s 108 -1.961586 5 C pz
161 -1.959215 7 N py 253 -1.843938 11 N pz
43 1.777744 2 N py 159 -1.667007 7 N s
Vector 97 Occ=0.000000D+00 E= 2.768246D-01
MO Center= -2.0D-01, 6.4D-03, 2.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.314079 3 O s 14 -4.138738 1 O s
43 -3.754271 2 N py 250 -3.538738 11 N s
42 3.233600 2 N px 101 2.660013 5 C s
196 2.359121 9 C s 266 2.078747 12 H s
16 -1.554035 1 O py 106 -1.499661 5 C px
Vector 98 Occ=0.000000D+00 E= 2.858008D-01
MO Center= 4.3D-01, 4.6D-01, -7.9D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.224135 11 N s 161 -7.533569 7 N py
175 7.271739 8 H s 266 -6.398555 12 H s
105 -5.465237 5 C s 159 -4.388708 7 N s
104 3.596513 5 C pz 246 3.405424 11 N s
252 -3.216615 11 N py 108 3.071750 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.991859D-01
MO Center= 3.9D-01, -1.4D-01, -4.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.584779 1 O s 68 -5.069359 3 O s
43 4.974022 2 N py 42 -4.695955 2 N px
105 4.531060 5 C s 196 -3.425980 9 C s
175 -2.890114 8 H s 44 2.504605 2 N pz
161 2.415347 7 N py 106 2.143191 5 C px
Vector 100 Occ=0.000000D+00 E= 3.169593D-01
MO Center= 1.3D-01, 9.7D-02, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.230584 2 N s 101 -6.280544 5 C s
104 -5.577242 5 C pz 266 -4.477739 12 H s
108 -4.201540 5 C pz 37 3.915855 2 N s
252 -3.918763 11 N py 192 3.817980 9 C s
159 -3.581400 7 N s 251 3.376554 11 N px
Vector 101 Occ=0.000000D+00 E= 3.292693D-01
MO Center= 1.9D-01, 2.7D-01, -2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.404794 7 N s 105 -8.385606 5 C s
132 -6.131126 6 N s 196 5.593297 9 C s
135 4.925967 6 N pz 250 -4.187168 11 N s
134 -3.485158 6 N py 107 -3.378264 5 C py
198 -2.761943 9 C py 128 2.348822 6 N s
Vector 102 Occ=0.000000D+00 E= 3.398240D-01
MO Center= 2.4D-01, 1.4D+00, -9.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.643985 7 N s 162 1.620944 7 N pz
41 1.363071 2 N s 134 -1.327279 6 N py
132 -1.098672 6 N s 128 0.895683 6 N s
160 0.851853 7 N px 135 0.846522 6 N pz
101 -0.807922 5 C s 266 -0.796611 12 H s
Vector 103 Occ=0.000000D+00 E= 3.545172D-01
MO Center= 4.9D-02, 4.7D-02, -6.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.533672 5 C s 159 -7.447880 7 N s
250 6.943199 11 N s 194 5.428806 9 C py
132 4.331492 6 N s 68 -3.384775 3 O s
103 -3.363907 5 C py 37 -3.003360 2 N s
253 -2.891814 11 N pz 249 -2.864569 11 N pz
Vector 104 Occ=0.000000D+00 E= 3.677667D-01
MO Center= -2.0D-01, -3.0D-01, 6.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.124816 1 O s 43 5.507153 2 N py
250 5.237001 11 N s 132 -3.557348 6 N s
159 3.506073 7 N s 41 -3.359270 2 N s
195 -3.320024 9 C pz 105 -2.827251 5 C s
252 2.767914 11 N py 101 -2.655561 5 C s
Vector 105 Occ=0.000000D+00 E= 3.748575D-01
MO Center= 9.1D-02, 2.1D-01, -1.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.701527 2 N s 196 -8.197787 9 C s
14 -7.511358 1 O s 68 -6.210111 3 O s
104 5.311478 5 C pz 105 5.088710 5 C s
192 4.548040 9 C s 108 -4.251184 5 C pz
43 -3.681576 2 N py 107 3.471651 5 C py
Vector 106 Occ=0.000000D+00 E= 3.808618D-01
MO Center= -1.4D-01, 4.8D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.020010 5 C s 105 4.863181 5 C s
68 -4.100462 3 O s 103 -3.726756 5 C py
250 -3.730500 11 N s 44 3.124053 2 N pz
107 -2.986971 5 C py 162 2.984586 7 N pz
128 2.800404 6 N s 37 -2.507676 2 N s
Vector 107 Occ=0.000000D+00 E= 4.167597D-01
MO Center= 9.4D-03, -5.8D-02, -2.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 16.006363 5 C s 196 -11.792390 9 C s
101 10.219857 5 C s 108 -9.174073 5 C pz
250 -7.865829 11 N s 132 -7.280930 6 N s
223 5.702886 10 O s 44 4.946194 2 N pz
246 -4.806205 11 N s 14 4.481859 1 O s
Vector 108 Occ=0.000000D+00 E= 4.220680D-01
MO Center= 1.5D-01, 1.8D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 9.478657 5 C s 196 -6.422476 9 C s
41 -6.206532 2 N s 101 4.204175 5 C s
159 4.073625 7 N s 44 3.640506 2 N pz
108 -3.615086 5 C pz 14 2.936085 1 O s
175 -2.725982 8 H s 161 2.472847 7 N py
Vector 109 Occ=0.000000D+00 E= 4.354242D-01
MO Center= -8.3D-02, 2.4D-01, 3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 20.301514 2 N s 252 -7.266041 11 N py
161 -6.457431 7 N py 101 6.163065 5 C s
134 5.568443 6 N py 250 -5.537229 11 N s
159 -5.276153 7 N s 68 -5.126523 3 O s
107 4.888452 5 C py 175 4.895380 8 H s
Vector 110 Occ=0.000000D+00 E= 4.499639D-01
MO Center= -1.6D-01, 7.2D-01, 6.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.970841 2 N s 159 -5.233795 7 N s
43 4.826048 2 N py 135 -3.955242 6 N pz
68 -3.363633 3 O s 42 -3.311095 2 N px
132 3.303238 6 N s 192 -3.248570 9 C s
134 3.088753 6 N py 223 2.975192 10 O s
Vector 111 Occ=0.000000D+00 E= 4.598154D-01
MO Center= -1.4D-01, 6.7D-02, 1.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.066344 9 C s 223 -6.487360 10 O s
192 6.038795 9 C s 105 -4.926627 5 C s
68 4.167148 3 O s 101 4.174287 5 C s
108 4.187858 5 C pz 43 -4.142773 2 N py
195 -3.951445 9 C pz 132 -3.538016 6 N s
Vector 112 Occ=0.000000D+00 E= 4.812363D-01
MO Center= 3.2D-01, -3.4D-01, -3.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.297707 9 C s 250 -5.903100 11 N s
101 5.855759 5 C s 223 -5.873864 10 O s
196 4.841292 9 C s 103 3.464894 5 C py
252 -3.472864 11 N py 219 -3.212981 10 O s
248 -2.903258 11 N py 195 -2.567415 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.866919D-01
MO Center= 2.2D-02, -1.2D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.929072 6 N s 159 -4.457557 7 N s
196 4.150928 9 C s 41 -4.021831 2 N s
192 2.335262 9 C s 252 -2.267289 11 N py
253 2.269481 11 N pz 134 2.225239 6 N py
135 -2.158955 6 N pz 162 -2.130941 7 N pz
Vector 114 Occ=0.000000D+00 E= 4.943990D-01
MO Center= 5.7D-02, -1.6D-01, -2.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.936181 6 N s 159 -17.173675 7 N s
41 -11.452658 2 N s 135 -7.354368 6 N pz
196 6.267589 9 C s 103 -5.725992 5 C py
108 4.873699 5 C pz 162 -4.629950 7 N pz
133 3.326062 6 N px 134 3.250553 6 N py
Vector 115 Occ=0.000000D+00 E= 5.115725D-01
MO Center= -7.2D-01, -2.2D-01, 1.4D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.070523 7 N s 132 -16.009787 6 N s
105 8.051890 5 C s 196 -5.950156 9 C s
41 -4.691803 2 N s 135 4.665356 6 N pz
101 4.491573 5 C s 128 -3.442839 6 N s
161 -3.366087 7 N py 68 -2.557610 3 O s
Vector 116 Occ=0.000000D+00 E= 5.194136D-01
MO Center= -1.8D-01, 8.2D-01, -3.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.761255 6 N s 159 -16.263784 7 N s
223 -7.298187 10 O s 162 -5.741957 7 N pz
250 4.944472 11 N s 135 -4.857528 6 N pz
195 -4.749904 9 C pz 41 4.351881 2 N s
105 -4.351943 5 C s 134 3.974625 6 N py
Vector 117 Occ=0.000000D+00 E= 5.335901D-01
MO Center= 3.0D-01, 4.4D-03, -4.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.572570 7 N s 132 -10.362243 6 N s
192 -8.711149 9 C s 41 -7.305220 2 N s
196 -7.277682 9 C s 250 7.200561 11 N s
105 3.787659 5 C s 161 -3.713087 7 N py
157 -3.627671 7 N py 248 3.240547 11 N py
Vector 118 Occ=0.000000D+00 E= 5.491161D-01
MO Center= 2.6D-01, 2.2D-01, -3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.263518 7 N s 132 5.991739 6 N s
223 -2.284463 10 O s 162 -2.127170 7 N pz
135 -2.090696 6 N pz 134 1.844103 6 N py
192 1.805959 9 C s 196 1.778894 9 C s
68 1.432170 3 O s 160 1.338385 7 N px
Vector 119 Occ=0.000000D+00 E= 5.614806D-01
MO Center= 2.9D-03, -1.2D-01, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.155429 7 N s 132 -4.322947 6 N s
196 -2.778415 9 C s 194 -2.161192 9 C py
135 1.589549 6 N pz 248 1.518155 11 N py
108 -1.508598 5 C pz 192 -1.503332 9 C s
249 1.377220 11 N pz 156 1.351133 7 N px
Vector 120 Occ=0.000000D+00 E= 5.904630D-01
MO Center= 9.2D-02, -6.0D-02, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.814468 7 N s 132 -11.931988 6 N s
41 -8.751946 2 N s 155 -5.605883 7 N s
250 5.472810 11 N s 162 3.874774 7 N pz
246 -3.549513 11 N s 68 3.199162 3 O s
101 3.196539 5 C s 130 3.162039 6 N py
Vector 121 Occ=0.000000D+00 E= 6.007943D-01
MO Center= -6.7D-01, -6.1D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.448908 3 O s 37 2.387370 2 N s
196 2.134143 9 C s 159 -2.102730 7 N s
103 1.690255 5 C py 101 -1.639149 5 C s
161 1.470453 7 N py 42 1.438289 2 N px
106 -1.443920 5 C px 43 -1.424609 2 N py
Vector 122 Occ=0.000000D+00 E= 6.266103D-01
MO Center= 9.2D-02, -6.2D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.131705 6 N s 159 -5.755588 7 N s
43 5.474262 2 N py 104 -5.472699 5 C pz
105 -5.077735 5 C s 196 4.992143 9 C s
14 4.595796 1 O s 250 -4.535170 11 N s
101 -4.120055 5 C s 41 3.764778 2 N s
Vector 123 Occ=0.000000D+00 E= 6.424049D-01
MO Center= 8.2D-02, 1.5D-01, 6.7D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.823312 6 N s 250 -5.048179 11 N s
161 -4.485642 7 N py 155 -4.148521 7 N s
252 -3.906310 11 N py 175 3.562190 8 H s
159 -3.516155 7 N s 103 -3.022344 5 C py
64 -2.751983 3 O s 266 -2.714299 12 H s
Vector 124 Occ=0.000000D+00 E= 6.493149D-01
MO Center= -1.3D-01, 2.6D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.292096 6 N s 159 -18.507226 7 N s
196 9.695339 9 C s 105 -8.421236 5 C s
192 5.761605 9 C s 246 -5.080394 11 N s
103 -4.370256 5 C py 108 4.189800 5 C pz
162 -4.096634 7 N pz 37 -4.025717 2 N s
Vector 125 Occ=0.000000D+00 E= 6.783703D-01
MO Center= -4.1D-01, -6.3D-01, 7.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.222652 6 N s 68 -4.025418 3 O s
41 -3.434855 2 N s 107 -3.008374 5 C py
155 -2.866479 7 N s 250 -2.860420 11 N s
192 2.801040 9 C s 196 2.736722 9 C s
103 -2.720863 5 C py 67 2.627821 3 O pz
Vector 126 Occ=0.000000D+00 E= 6.895348D-01
MO Center= 4.8D-01, 1.4D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.810565 11 N s 195 -3.369768 9 C pz
155 3.209623 7 N s 14 2.792314 1 O s
196 -2.753648 9 C s 252 2.617701 11 N py
132 -2.231826 6 N s 246 2.130800 11 N s
105 2.115342 5 C s 192 -1.986498 9 C s
Vector 127 Occ=0.000000D+00 E= 6.983304D-01
MO Center= -3.7D-01, -1.0D+00, 8.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.229253 2 N s 14 -6.260021 1 O s
107 4.229638 5 C py 43 -4.033721 2 N py
103 3.932077 5 C py 64 3.316084 3 O s
108 -3.300772 5 C pz 196 -3.262090 9 C s
68 3.138132 3 O s 39 -2.988161 2 N py
Vector 128 Occ=0.000000D+00 E= 7.016678D-01
MO Center= 2.3D-01, 2.0D-01, -4.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.189749 5 C s 159 7.485759 7 N s
132 -7.088395 6 N s 246 -6.793379 11 N s
196 3.451897 9 C s 195 3.283098 9 C pz
223 3.272138 10 O s 175 -2.833584 8 H s
128 -2.547525 6 N s 105 -2.502003 5 C s
Vector 129 Occ=0.000000D+00 E= 7.157718D-01
MO Center= 1.9D-01, 4.1D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.206974 7 N s 132 -11.954432 6 N s
196 -10.099055 9 C s 105 7.026808 5 C s
161 -6.795848 7 N py 108 -5.444508 5 C pz
41 5.406117 2 N s 101 5.304298 5 C s
250 -4.594317 11 N s 37 -4.486127 2 N s
Vector 130 Occ=0.000000D+00 E= 7.241630D-01
MO Center= -9.3D-01, -1.6D-01, 1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.376811 6 N s 159 -5.324595 7 N s
41 4.766273 2 N s 108 -4.655092 5 C pz
196 -4.340737 9 C s 192 -3.972061 9 C s
68 -3.648387 3 O s 14 3.510481 1 O s
39 3.398048 2 N py 103 -3.081190 5 C py
Vector 131 Occ=0.000000D+00 E= 7.435673D-01
MO Center= -9.7D-02, -6.4D-01, 3.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.427770 1 O s 196 -4.648720 9 C s
68 -4.399819 3 O s 39 3.870852 2 N py
43 3.648909 2 N py 192 -3.659352 9 C s
250 3.481976 11 N s 101 -3.194568 5 C s
155 3.156693 7 N s 159 -3.147364 7 N s
Vector 132 Occ=0.000000D+00 E= 7.702648D-01
MO Center= -2.9D-01, -3.1D-01, 7.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.228226 7 N s 132 -8.820366 6 N s
101 6.064185 5 C s 135 4.888370 6 N pz
134 -4.027431 6 N py 246 -3.326138 11 N s
162 3.174783 7 N pz 38 -2.925886 2 N px
68 -2.911355 3 O s 196 2.737400 9 C s
Vector 133 Occ=0.000000D+00 E= 7.863624D-01
MO Center= 9.0D-02, -8.5D-03, -2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 14.379554 6 N s 159 -14.020899 7 N s
192 5.503881 9 C s 14 -4.719273 1 O s
68 4.374866 3 O s 101 -4.369032 5 C s
135 -4.267460 6 N pz 43 -3.509248 2 N py
162 -3.156846 7 N pz 38 2.784887 2 N px
Vector 134 Occ=0.000000D+00 E= 7.940310D-01
MO Center= -4.0D-01, -2.8D-01, 6.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.910457 6 N s 159 -9.156556 7 N s
101 6.515978 5 C s 68 -4.763423 3 O s
246 -4.719240 11 N s 44 4.675526 2 N pz
161 4.185366 7 N py 155 2.892671 7 N s
42 -2.870613 2 N px 103 -2.765647 5 C py
Vector 135 Occ=0.000000D+00 E= 8.128457D-01
MO Center= 1.0D+00, 5.9D-01, -2.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.118292 3 O s 192 3.418572 9 C s
42 2.789471 2 N px 132 2.593966 6 N s
220 2.223276 10 O px 159 -2.171180 7 N s
44 -1.876082 2 N pz 41 -1.662701 2 N s
106 -1.648265 5 C px 223 -1.627157 10 O s
Vector 136 Occ=0.000000D+00 E= 8.147425D-01
MO Center= -3.9D-04, -1.5D-01, 2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.136967 6 N s 159 -6.794340 7 N s
37 -5.516461 2 N s 14 5.172277 1 O s
41 -4.986713 2 N s 68 2.865617 3 O s
135 -2.435027 6 N pz 10 2.235610 1 O s
192 -2.204665 9 C s 43 2.119622 2 N py
Vector 137 Occ=0.000000D+00 E= 8.241832D-01
MO Center= 1.2D+00, 5.7D-01, -2.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.836889 9 C s 105 8.310529 5 C s
196 -6.884106 9 C s 223 -5.955421 10 O s
159 5.696441 7 N s 132 -5.356861 6 N s
219 -4.993436 10 O s 199 -4.489989 9 C pz
104 -4.309874 5 C pz 108 -4.325650 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.445226D-01
MO Center= 7.9D-01, 4.4D-01, -1.5D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.273464 5 C s 246 -3.562751 11 N s
196 -3.297203 9 C s 101 2.835868 5 C s
198 2.797086 9 C py 103 -2.425574 5 C py
192 2.301547 9 C s 108 -2.204498 5 C pz
132 -1.995889 6 N s 221 1.909429 10 O py
Vector 139 Occ=0.000000D+00 E= 8.605992D-01
MO Center= 2.2D-01, 5.8D-01, -4.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.320811 7 N s 132 -3.213804 6 N s
14 -1.627813 1 O s 135 1.609069 6 N pz
134 -1.547204 6 N py 37 1.270711 2 N s
162 1.268723 7 N pz 105 -1.226859 5 C s
43 -1.114870 2 N py 102 -1.021097 5 C px
Vector 140 Occ=0.000000D+00 E= 8.993429D-01
MO Center= 1.2D-01, 3.4D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.026514 6 N s 159 -8.500669 7 N s
105 -6.984852 5 C s 196 6.029427 9 C s
155 5.939076 7 N s 250 5.626345 11 N s
103 5.543010 5 C py 128 -5.224037 6 N s
246 5.228028 11 N s 192 -4.596983 9 C s
Vector 141 Occ=0.000000D+00 E= 9.115387D-01
MO Center= -1.7D-01, -1.0D-01, 6.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.587204 7 N s 132 12.201467 6 N s
101 5.827097 5 C s 68 4.498102 3 O s
135 -4.032689 6 N pz 128 -3.845076 6 N s
196 3.578352 9 C s 162 -3.312611 7 N pz
155 2.898662 7 N s 41 -2.800291 2 N s
Vector 142 Occ=0.000000D+00 E= 9.361365D-01
MO Center= 1.8D-02, -2.7D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.599283 5 C s 192 -5.920920 9 C s
249 -5.369680 11 N pz 104 -5.327635 5 C pz
128 -4.811475 6 N s 155 3.639093 7 N s
195 -3.631754 9 C pz 196 3.639056 9 C s
14 3.389408 1 O s 247 3.269949 11 N px
Vector 143 Occ=0.000000D+00 E= 9.602135D-01
MO Center= -2.4D-01, -6.0D-01, 3.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.710424 7 N s 37 -5.875930 2 N s
104 5.445606 5 C pz 132 -4.852774 6 N s
246 4.763574 11 N s 250 4.518801 11 N s
196 -4.279270 9 C s 105 3.732816 5 C s
192 -3.411454 9 C s 41 -3.372764 2 N s
Vector 144 Occ=0.000000D+00 E= 9.854705D-01
MO Center= -3.9D-01, -6.7D-01, 1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.377600 6 N s 159 -4.337691 7 N s
246 -4.137552 11 N s 250 -2.914082 11 N s
132 2.879797 6 N s 155 -2.685375 7 N s
104 -2.126220 5 C pz 64 -2.048246 3 O s
10 -1.974806 1 O s 84 1.976389 4 H s
Vector 145 Occ=0.000000D+00 E= 1.002500D+00
MO Center= 2.0D-01, -3.2D-01, -7.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.923693 7 N s 192 -9.327681 9 C s
101 9.100970 5 C s 132 -8.449725 6 N s
249 -6.058491 11 N pz 105 3.451774 5 C s
103 -3.032903 5 C py 162 3.006965 7 N pz
194 2.903507 9 C py 41 -2.833857 2 N s
Vector 146 Occ=0.000000D+00 E= 1.022112D+00
MO Center= 2.8D-02, 1.0D-01, -1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.056562 7 N s 132 -6.024775 6 N s
128 5.643633 6 N s 158 -4.381470 7 N pz
194 -4.079373 9 C py 161 -3.618521 7 N py
192 -3.400350 9 C s 101 3.280598 5 C s
37 -2.782328 2 N s 156 2.742358 7 N px
Vector 147 Occ=0.000000D+00 E= 1.037255D+00
MO Center= 2.8D-01, 2.9D-01, -5.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 2.820436 7 N py 175 -2.645739 8 H s
252 2.616988 11 N py 266 2.447256 12 H s
250 1.666476 11 N s 155 1.356753 7 N s
192 -1.255697 9 C s 10 1.187959 1 O s
43 -1.155556 2 N py 68 -1.100499 3 O s
Vector 148 Occ=0.000000D+00 E= 1.054721D+00
MO Center= 1.9D-01, 7.3D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.631420 6 N s 158 -5.671711 7 N pz
192 -4.193126 9 C s 159 3.953111 7 N s
41 -3.830108 2 N s 156 3.545418 7 N px
194 -3.189858 9 C py 68 2.835607 3 O s
266 2.782689 12 H s 131 -2.533162 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.074179D+00
MO Center= 2.2D-01, -3.4D-01, -2.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 5.731343 11 N s 246 5.655533 11 N s
194 4.626159 9 C py 266 -3.698186 12 H s
101 3.129968 5 C s 192 -2.743965 9 C s
253 -2.755045 11 N pz 175 2.558385 8 H s
41 -2.426600 2 N s 155 -2.163131 7 N s
Vector 150 Occ=0.000000D+00 E= 1.082897D+00
MO Center= 1.1D-01, 1.3D-01, -1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.020078 7 N s 101 4.571130 5 C s
246 -3.943600 11 N s 155 3.816744 7 N s
250 -3.506716 11 N s 128 -3.201127 6 N s
132 -3.119668 6 N s 266 2.683227 12 H s
175 -2.650783 8 H s 158 2.291469 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.127383D+00
MO Center= -2.1D-01, -3.5D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.070415 9 C s 248 -4.020539 11 N py
41 3.764167 2 N s 103 3.730802 5 C py
101 -3.391337 5 C s 249 3.394215 11 N pz
68 -3.245684 3 O s 155 3.253768 7 N s
194 -2.958814 9 C py 39 -2.688060 2 N py
Vector 152 Occ=0.000000D+00 E= 1.170563D+00
MO Center= 3.3D-01, 6.5D-01, -7.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.617905 6 N s 159 -5.111399 7 N s
101 4.140197 5 C s 175 -3.922190 8 H s
14 3.792251 1 O s 41 -3.604046 2 N s
103 -3.254104 5 C py 249 -3.065267 11 N pz
161 3.022329 7 N py 219 -2.982974 10 O s
Vector 153 Occ=0.000000D+00 E= 1.176950D+00
MO Center= 7.2D-02, 5.1D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.022848 2 N s 14 -3.003835 1 O s
68 -2.126763 3 O s 43 -1.534508 2 N py
44 1.328739 2 N pz 196 -1.277830 9 C s
108 -1.178424 5 C pz 64 1.122464 3 O s
107 1.057554 5 C py 101 -0.919944 5 C s
Vector 154 Occ=0.000000D+00 E= 1.232898D+00
MO Center= -2.4D-01, -3.2D-02, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.906353 3 O s 41 -5.244525 2 N s
132 4.198076 6 N s 42 3.315269 2 N px
159 -3.298107 7 N s 250 -3.110957 11 N s
248 -2.886834 11 N py 64 -2.831108 3 O s
194 -2.605084 9 C py 246 -2.300774 11 N s
Vector 155 Occ=0.000000D+00 E= 1.244012D+00
MO Center= -2.4D-01, -6.2D-01, 7.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 14.186683 2 N s 14 -9.257568 1 O s
68 -5.510074 3 O s 132 -4.034098 6 N s
10 3.644322 1 O s 159 3.557272 7 N s
64 3.074579 3 O s 108 -2.904749 5 C pz
43 -2.734084 2 N py 196 -2.631477 9 C s
Vector 156 Occ=0.000000D+00 E= 1.265659D+00
MO Center= 2.8D-01, 3.7D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.132020 2 N s 14 -3.885035 1 O s
159 3.350326 7 N s 250 -3.260183 11 N s
196 -3.133239 9 C s 157 -3.084200 7 N py
161 -3.051291 7 N py 132 -2.954968 6 N s
10 2.708366 1 O s 252 -2.692776 11 N py
Vector 157 Occ=0.000000D+00 E= 1.279427D+00
MO Center= -1.9D-02, -1.9D-01, 1.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.218649 1 O s 192 -7.852124 9 C s
43 6.705563 2 N py 41 -5.546849 2 N s
68 -5.548036 3 O s 101 -4.762122 5 C s
155 4.233387 7 N s 42 -3.893003 2 N px
157 -3.660912 7 N py 248 3.539169 11 N py
Vector 158 Occ=0.000000D+00 E= 1.309936D+00
MO Center= 2.4D-01, 7.7D-01, -7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.733619 9 C s 159 -5.462729 7 N s
105 -4.968030 5 C s 132 4.440751 6 N s
175 3.576454 8 H s 161 -3.233551 7 N py
157 -3.209866 7 N py 246 -2.997280 11 N s
195 -2.954979 9 C pz 135 -2.833503 6 N pz
Vector 159 Occ=0.000000D+00 E= 1.315886D+00
MO Center= -8.2D-02, -5.2D-01, 3.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.999020 9 C s 68 -5.101128 3 O s
246 -4.338287 11 N s 41 4.300060 2 N s
37 3.285321 2 N s 219 -3.242350 10 O s
248 -3.043350 11 N py 250 -2.214391 11 N s
252 -2.079497 11 N py 43 1.942434 2 N py
Vector 160 Occ=0.000000D+00 E= 1.323866D+00
MO Center= -4.3D-01, -3.7D-01, 7.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.173487 2 N s 68 -6.922095 3 O s
132 -4.306303 6 N s 159 3.800556 7 N s
192 3.201582 9 C s 219 -2.730172 10 O s
64 2.437613 3 O s 108 -2.388807 5 C pz
42 -2.229299 2 N px 43 2.229412 2 N py
Vector 161 Occ=0.000000D+00 E= 1.359122D+00
MO Center= 1.2D-01, -5.0D-02, -1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 11.058769 2 N s 101 -9.029516 5 C s
104 -7.595022 5 C pz 192 7.429050 9 C s
103 5.984179 5 C py 219 -5.643756 10 O s
40 -5.447054 2 N pz 105 -4.326822 5 C s
41 3.985494 2 N s 39 3.492868 2 N py
Vector 162 Occ=0.000000D+00 E= 1.366237D+00
MO Center= -1.2D-01, -3.4D-01, 3.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.260140 2 N s 101 -6.701279 5 C s
104 -6.526781 5 C pz 68 5.719591 3 O s
39 4.349532 2 N py 105 -4.184872 5 C s
102 3.821794 5 C px 196 3.666738 9 C s
159 -3.084696 7 N s 44 -2.931183 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393242D+00
MO Center= 3.8D-01, -7.8D-02, -6.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.880356 3 O s 132 -7.722729 6 N s
14 7.605453 1 O s 159 6.277147 7 N s
219 6.171103 10 O s 43 6.059764 2 N py
195 5.692905 9 C pz 105 4.726344 5 C s
223 4.385145 10 O s 108 -4.204874 5 C pz
Vector 164 Occ=0.000000D+00 E= 1.398284D+00
MO Center= -1.6D-02, 2.6D-01, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.996082 5 C s 128 -6.714209 6 N s
192 3.997601 9 C s 158 3.483648 7 N pz
37 -3.143049 2 N s 252 -2.769113 11 N py
157 -2.726631 7 N py 266 -2.716758 12 H s
219 -2.696179 10 O s 246 -2.537375 11 N s
Vector 165 Occ=0.000000D+00 E= 1.447733D+00
MO Center= -3.4D-01, -6.5D-01, 8.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.618876 5 C s 246 -5.354999 11 N s
103 -4.510166 5 C py 249 -3.501356 11 N pz
40 3.444758 2 N pz 38 -3.167236 2 N px
250 -3.093377 11 N s 37 -2.921173 2 N s
102 2.769569 5 C px 104 -2.635015 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.478895D+00
MO Center= -2.0D-01, 8.9D-03, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.798148 5 C s 128 -7.127800 6 N s
37 -4.589977 2 N s 155 3.841787 7 N s
132 -2.712999 6 N s 131 2.619280 6 N pz
41 -2.372844 2 N s 252 -1.941553 11 N py
266 -1.844449 12 H s 161 -1.761684 7 N py
Vector 167 Occ=0.000000D+00 E= 1.503764D+00
MO Center= 3.6D-01, 6.0D-01, -8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.839573 6 N s 101 -5.853335 5 C s
155 -4.412053 7 N s 105 -3.279350 5 C s
37 3.139602 2 N s 196 3.005706 9 C s
246 -2.973343 11 N s 131 -2.429605 6 N pz
219 -2.318255 10 O s 248 2.252199 11 N py
Vector 168 Occ=0.000000D+00 E= 1.546168D+00
MO Center= 1.5D-01, -2.8D-01, -6.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.104263 5 C s 37 -7.188782 2 N s
41 -5.821512 2 N s 246 -4.734920 11 N s
265 4.413349 12 H s 155 -3.833427 7 N s
159 3.664998 7 N s 250 3.646099 11 N s
195 -3.107503 9 C pz 248 3.057641 11 N py
Vector 169 Occ=0.000000D+00 E= 1.600842D+00
MO Center= -2.0D-01, -2.0D-01, 4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.227530 5 C s 246 -7.066048 11 N s
192 5.744556 9 C s 132 -4.809263 6 N s
128 -4.395260 6 N s 159 4.342154 7 N s
103 3.032657 5 C py 248 -2.954625 11 N py
130 2.770284 6 N py 250 -2.771700 11 N s
Vector 170 Occ=0.000000D+00 E= 1.615518D+00
MO Center= -3.6D-01, -2.2D-01, 6.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.015697 6 N s 132 4.358536 6 N s
101 -4.145154 5 C s 103 -3.753480 5 C py
159 -3.319381 7 N s 130 -2.631186 6 N py
14 -1.757361 1 O s 252 1.723979 11 N py
248 1.604493 11 N py 266 1.591281 12 H s
Vector 171 Occ=0.000000D+00 E= 1.627874D+00
MO Center= 6.0D-01, 5.3D-01, -1.2D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.930476 7 N s 192 -11.659790 9 C s
246 11.361529 11 N s 128 -8.547428 6 N s
195 -7.186204 9 C pz 132 -6.657740 6 N s
103 5.885451 5 C py 250 4.914745 11 N s
159 4.330966 7 N s 193 4.017227 9 C px
Vector 172 Occ=0.000000D+00 E= 1.658400D+00
MO Center= 2.0D-01, -1.6D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.128389 11 N s 159 7.874113 7 N s
132 -7.500529 6 N s 155 -4.652678 7 N s
192 -4.556434 9 C s 101 -3.771944 5 C s
161 -3.074664 7 N py 105 -2.963639 5 C s
265 -2.842910 12 H s 162 2.732852 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.693983D+00
MO Center= -3.0D-01, 2.2D-01, 4.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.205536 7 N s 132 -15.300698 6 N s
155 -11.761842 7 N s 128 10.615474 6 N s
135 5.525837 6 N pz 196 -5.314173 9 C s
246 5.015156 11 N s 131 -4.986973 6 N pz
158 -4.596637 7 N pz 162 4.261918 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738127D+00
MO Center= -1.5D-01, 6.1D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.848847 11 N s 174 4.111224 8 H s
155 -3.531084 7 N s 196 -3.261581 9 C s
161 -3.211990 7 N py 195 -3.183994 9 C pz
192 -3.136266 9 C s 157 -3.094069 7 N py
83 -2.587079 4 H s 175 2.495406 8 H s
Vector 175 Occ=0.000000D+00 E= 1.760757D+00
MO Center= -3.7D-02, -4.6D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.250901 2 N s 101 -3.729928 5 C s
132 2.147014 6 N s 10 -1.965764 1 O s
192 1.896938 9 C s 275 1.756863 13 H s
39 1.713552 2 N py 250 -1.694339 11 N s
104 -1.668723 5 C pz 44 -1.604408 2 N pz
Vector 176 Occ=0.000000D+00 E= 1.785575D+00
MO Center= 6.7D-01, 1.4D-01, -1.0D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.951926 13 H s 10 2.718031 1 O s
192 -2.451896 9 C s 155 1.909993 7 N s
11 -1.603820 1 O px 207 -1.577789 9 C d 0
37 -1.471265 2 N s 159 -1.358094 7 N s
246 1.321121 11 N s 101 1.308241 5 C s
Vector 177 Occ=0.000000D+00 E= 1.805116D+00
MO Center= -2.1D-01, -3.4D-01, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.404850 6 N s 159 6.341746 7 N s
155 -5.021216 7 N s 132 -4.533254 6 N s
275 3.470338 13 H s 131 -3.167630 6 N pz
37 -2.979210 2 N s 68 -2.890563 3 O s
64 2.754410 3 O s 158 -2.748550 7 N pz
Vector 178 Occ=0.000000D+00 E= 1.866485D+00
MO Center= 5.2D-02, 2.8D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.146115 6 N s 250 4.027358 11 N s
83 3.784293 4 H s 41 -3.728302 2 N s
64 -3.725697 3 O s 174 3.595670 8 H s
219 -3.493585 10 O s 195 -3.466842 9 C pz
223 -3.306013 10 O s 105 -3.288364 5 C s
Vector 179 Occ=0.000000D+00 E= 1.910149D+00
MO Center= -1.3D-01, -2.8D-01, 3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.503018 5 C s 250 -5.070209 11 N s
37 -4.505068 2 N s 159 4.284369 7 N s
265 -4.258359 12 H s 105 3.810380 5 C s
103 -3.429992 5 C py 10 3.355115 1 O s
40 2.806439 2 N pz 196 -2.614132 9 C s
Vector 180 Occ=0.000000D+00 E= 1.948734D+00
MO Center= -4.7D-01, -7.8D-01, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
83 4.147633 4 H s 128 -4.070780 6 N s
64 -3.730452 3 O s 275 3.599049 13 H s
10 -3.104327 1 O s 101 2.931372 5 C s
155 2.338807 7 N s 104 -2.183038 5 C pz
67 -2.131936 3 O pz 37 1.872656 2 N s
Vector 181 Occ=0.000000D+00 E= 2.009121D+00
MO Center= -2.2D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.383102 1 O s 39 5.704631 2 N py
41 4.377442 2 N s 37 -4.234105 2 N s
12 3.155373 1 O py 159 2.780892 7 N s
103 -2.749340 5 C py 38 -2.668146 2 N px
128 2.657952 6 N s 132 -2.312275 6 N s
Vector 182 Occ=0.000000D+00 E= 2.048661D+00
MO Center= -1.0D+00, -4.9D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.425941 3 O s 41 6.619715 2 N s
37 -6.445066 2 N s 38 3.913844 2 N px
40 -3.799186 2 N pz 65 3.393321 3 O px
103 2.882259 5 C py 246 2.690286 11 N s
39 -2.616757 2 N py 128 -2.592260 6 N s
Vector 183 Occ=0.000000D+00 E= 2.143051D+00
MO Center= -3.6D-01, -1.1D+00, 1.0D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.321134 2 N s 37 -4.066747 2 N s
68 -3.300078 3 O s 196 -3.172642 9 C s
108 -2.894457 5 C pz 12 2.243183 1 O py
159 -2.193255 7 N s 83 2.011246 4 H s
44 1.988651 2 N pz 132 1.886550 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170435D+00
MO Center= 4.7D-01, 5.0D-01, -1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.780176 2 N s 206 -1.901832 9 C d -1
132 -1.882579 6 N s 221 -1.621106 10 O py
249 1.616321 11 N pz 174 -1.583818 8 H s
14 -1.553409 1 O s 107 1.534097 5 C py
115 -1.518938 5 C d -1 196 -1.286899 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210524D+00
MO Center= -1.3D-01, -4.6D-01, 3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.356017 6 N s 159 -2.694945 7 N s
196 2.449473 9 C s 10 2.048195 1 O s
105 -1.874057 5 C s 64 -1.800954 3 O s
246 -1.790643 11 N s 118 1.747480 5 C d 2
103 -1.629957 5 C py 116 1.519411 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280559D+00
MO Center= 1.3D+00, 7.3D-01, -2.5D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.829010 10 O s 192 9.517959 9 C s
195 -5.014142 9 C pz 159 -4.743324 7 N s
222 -4.740209 10 O pz 223 -4.661760 10 O s
132 4.044155 6 N s 104 -3.410839 5 C pz
128 -3.187564 6 N s 155 2.920314 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322877D+00
MO Center= -4.0D-01, -9.1D-01, 9.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.920624 1 O s 43 2.815419 2 N py
68 -2.124925 3 O s 192 -2.086711 9 C s
44 1.467504 2 N pz 67 1.452933 3 O pz
107 -1.305394 5 C py 219 1.300230 10 O s
12 1.233879 1 O py 41 -1.081052 2 N s
Vector 188 Occ=0.000000D+00 E= 2.391894D+00
MO Center= 5.6D-01, 3.7D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.454683 9 C px 192 1.210601 9 C s
43 -1.045442 2 N py 14 -0.975046 1 O s
68 0.973005 3 O s 185 -0.958579 9 C px
42 0.864060 2 N px 276 -0.819360 13 H s
41 0.747414 2 N s 191 0.689262 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.441437D+00
MO Center= -8.6D-01, -1.3D+00, 2.0D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.714984 2 N s 68 -3.567961 3 O s
14 -3.097970 1 O s 108 -1.993097 5 C pz
37 1.972714 2 N s 101 -1.945170 5 C s
83 1.805517 4 H s 44 1.747086 2 N pz
107 1.671669 5 C py 275 1.646377 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481777D+00
MO Center= -5.2D-02, -2.4D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.891524 3 O s 42 -1.809735 2 N px
14 1.735319 1 O s 43 1.435987 2 N py
159 -1.299021 7 N s 132 1.185128 6 N s
98 -1.143051 5 C px 250 0.990177 11 N s
265 0.966354 12 H s 100 -0.775534 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.603295D+00
MO Center= 3.9D-01, 6.4D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.642834 7 N s 265 4.390378 12 H s
132 4.280332 6 N s 248 4.140690 11 N py
101 -3.797656 5 C s 105 -3.783023 5 C s
174 -3.785711 8 H s 157 3.530827 7 N py
250 2.764696 11 N s 196 2.116740 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776962D+00
MO Center= 2.8D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.461856 7 N s 132 -7.424221 6 N s
250 6.693240 11 N s 192 -6.042796 9 C s
246 4.928401 11 N s 174 4.499493 8 H s
41 -4.273360 2 N s 157 -4.242793 7 N py
248 3.463013 11 N py 101 -3.171611 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832164D+00
MO Center= 4.0D-01, 3.1D-01, -7.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.191457 7 N s 132 1.086299 6 N s
250 -0.675903 11 N s 200 -0.667246 9 C d -2
128 0.635938 6 N s 41 0.540347 2 N s
275 -0.528281 13 H s 109 0.501248 5 C d -2
113 -0.429990 5 C d 2 205 0.420672 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.858066D+00
MO Center= 3.1D-01, 1.6D-01, -5.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -1.268538 11 N s 132 1.238733 6 N s
159 -1.068984 7 N s 64 -0.957055 3 O s
192 0.872236 9 C s 41 -0.863191 2 N s
102 0.684408 5 C px 103 -0.679786 5 C py
196 0.671202 9 C s 10 0.653148 1 O s
Vector 195 Occ=0.000000D+00 E= 2.877562D+00
MO Center= 5.4D-01, 5.3D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.783855 11 N s 159 -3.148683 7 N s
246 -3.149824 11 N s 192 2.844685 9 C s
132 2.562325 6 N s 128 -2.342119 6 N s
155 2.335993 7 N s 105 -2.293078 5 C s
219 -2.120184 10 O s 196 1.908802 9 C s
Vector 196 Occ=0.000000D+00 E= 2.911813D+00
MO Center= 3.0D-01, 1.1D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.203499 7 N s 41 -0.826230 2 N s
101 0.811707 5 C s 132 -0.801073 6 N s
192 -0.630642 9 C s 83 0.594823 4 H s
200 -0.551153 9 C d -2 247 0.547432 11 N px
135 0.528924 6 N pz 68 0.520097 3 O s
Vector 197 Occ=0.000000D+00 E= 2.942982D+00
MO Center= 3.4D-01, -3.2D-03, -5.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.447118 5 C s 128 -2.906526 6 N s
37 -2.272148 2 N s 155 2.118650 7 N s
246 -1.981836 11 N s 41 1.963725 2 N s
132 -1.619343 6 N s 250 1.571864 11 N s
190 -1.434796 9 C py 223 -1.372681 10 O s
Vector 198 Occ=0.000000D+00 E= 3.005436D+00
MO Center= 3.3D-01, 5.2D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.209939 7 N s 128 4.088911 6 N s
103 -2.674420 5 C py 37 -1.910510 2 N s
250 -1.857670 11 N s 130 -1.776330 6 N py
249 -1.695849 11 N pz 41 1.656539 2 N s
99 -1.639877 5 C py 190 1.523428 9 C py
Vector 199 Occ=0.000000D+00 E= 3.010679D+00
MO Center= 4.6D-01, 4.5D-01, -9.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.804029 7 N s 128 -2.132937 6 N s
103 1.493708 5 C py 37 1.135171 2 N s
190 -1.117547 9 C py 249 1.039053 11 N pz
130 0.991969 6 N py 40 -0.856954 2 N pz
99 0.857496 5 C py 101 -0.790508 5 C s
Vector 200 Occ=0.000000D+00 E= 3.081129D+00
MO Center= 4.9D-01, 3.9D-01, -9.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.764505 7 N s 250 -1.992844 11 N s
101 1.797037 5 C s 157 -1.697623 7 N py
206 -1.584745 9 C d -1 194 -1.534373 9 C py
132 -1.363496 6 N s 161 -1.305793 7 N py
198 -1.180357 9 C py 174 1.083387 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118707D+00
MO Center= 4.5D-01, 3.1D-02, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.098150 9 C s 128 2.841412 6 N s
132 2.698764 6 N s 37 -2.300420 2 N s
103 -2.260133 5 C py 265 2.213772 12 H s
248 2.007811 11 N py 99 -1.802784 5 C py
159 -1.689398 7 N s 250 1.474427 11 N s
Vector 202 Occ=0.000000D+00 E= 3.132657D+00
MO Center= 1.9D-01, 7.5D-02, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.468987 5 C s 159 -3.408437 7 N s
192 -3.244085 9 C s 249 -3.193245 11 N pz
104 -2.379631 5 C pz 132 2.190736 6 N s
41 -1.965717 2 N s 246 -1.818566 11 N s
196 1.740374 9 C s 247 1.731736 11 N px
Vector 203 Occ=0.000000D+00 E= 3.184312D+00
MO Center= 5.4D-03, 1.6D+00, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.893661 7 N px 159 -0.886943 7 N s
148 -0.740699 7 N px 132 0.674903 6 N s
250 0.619290 11 N s 154 0.574238 7 N pz
105 -0.559596 5 C s 177 0.502779 8 H px
129 -0.499399 6 N px 125 0.494593 6 N px
Vector 204 Occ=0.000000D+00 E= 3.223281D+00
MO Center= 1.0D-02, 2.1D-02, 6.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.749312 11 N s 248 3.340890 11 N py
246 3.323445 11 N s 101 -3.104606 5 C s
132 2.585483 6 N s 159 -2.501565 7 N s
104 2.445168 5 C pz 265 2.449309 12 H s
105 -2.233390 5 C s 37 -2.009535 2 N s
Vector 205 Occ=0.000000D+00 E= 3.232447D+00
MO Center= 9.4D-04, 9.6D-02, 2.5D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.948446 2 N s 250 -3.676531 11 N s
132 -3.424307 6 N s 248 -3.419725 11 N py
155 -2.870761 7 N s 37 -2.780657 2 N s
196 -2.508181 9 C s 161 -2.424120 7 N py
128 2.198813 6 N s 195 2.136848 9 C pz
Vector 206 Occ=0.000000D+00 E= 3.301509D+00
MO Center= 3.9D-01, 1.5D-01, -7.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.333631 11 N s 219 -3.935319 10 O s
37 -3.564379 2 N s 195 -2.982140 9 C pz
248 2.784589 11 N py 191 -2.572134 9 C pz
104 2.002885 5 C pz 100 1.746293 5 C pz
155 1.740984 7 N s 222 -1.525828 10 O pz
Vector 207 Occ=0.000000D+00 E= 3.332706D+00
MO Center= 6.9D-01, -5.9D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.771962 11 N px 268 0.695228 12 H px
41 -0.687231 2 N s 239 -0.631255 11 N px
132 0.608939 6 N s 38 -0.558055 2 N px
245 0.489501 11 N pz 250 0.438219 11 N s
271 -0.420663 12 H px 270 0.413754 12 H pz
Vector 208 Occ=0.000000D+00 E= 3.401090D+00
MO Center= -4.8D-01, -7.1D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.705050 2 N s 38 1.229112 2 N px
14 -1.210748 1 O s 34 -1.025678 2 N px
132 0.993496 6 N s 105 -0.943522 5 C s
43 -0.933437 2 N py 159 -0.928925 7 N s
101 -0.818735 5 C s 36 -0.802251 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.423221D+00
MO Center= -5.4D-01, -7.0D-01, 1.0D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.209368 2 N s 246 2.866566 11 N s
159 -2.598060 7 N s 132 2.242176 6 N s
101 -2.217264 5 C s 223 -1.164847 10 O s
195 -1.158103 9 C pz 68 -1.147344 3 O s
135 -0.977647 6 N pz 175 -0.950599 8 H s
Vector 210 Occ=0.000000D+00 E= 3.433240D+00
MO Center= -2.3D-01, 1.0D+00, 3.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.589787 2 N s 159 -1.026700 7 N s
246 1.016175 11 N s 132 0.924644 6 N s
125 0.892863 6 N px 108 -0.769644 5 C pz
101 -0.744735 5 C s 196 -0.734363 9 C s
121 -0.673509 6 N px 68 -0.640441 3 O s
Vector 211 Occ=0.000000D+00 E= 3.468633D+00
MO Center= -5.7D-01, -4.4D-01, 1.5D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.534989 7 N s 132 -2.765672 6 N s
135 1.902984 6 N pz 101 1.784352 5 C s
39 -1.407210 2 N py 134 -1.393667 6 N py
41 -1.236746 2 N s 252 1.180386 11 N py
43 -1.105207 2 N py 175 -1.100278 8 H s
Vector 212 Occ=0.000000D+00 E= 3.501637D+00
MO Center= 2.1D-02, 1.7D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.130184 6 N s 159 -4.272491 7 N s
192 1.606802 9 C s 162 -1.526989 7 N pz
175 -1.447593 8 H s 161 1.398497 7 N py
219 -1.258880 10 O s 266 1.237409 12 H s
135 -1.204761 6 N pz 196 1.123376 9 C s
Vector 213 Occ=0.000000D+00 E= 3.539099D+00
MO Center= -7.2D-01, -6.6D-01, 1.8D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.153815 2 N s 250 0.901822 11 N s
44 0.852167 2 N pz 86 0.817541 4 H px
266 -0.782225 12 H s 155 0.758158 7 N s
68 -0.713812 3 O s 159 -0.698422 7 N s
128 -0.668694 6 N s 249 -0.651000 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564677D+00
MO Center= -2.0D-02, -3.9D-01, -2.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.124741 7 N s 132 -3.620610 6 N s
192 -1.451258 9 C s 249 1.437140 11 N pz
104 1.308117 5 C pz 266 1.236699 12 H s
247 -1.191901 11 N px 68 -1.141535 3 O s
219 1.134351 10 O s 135 1.111585 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.574806D+00
MO Center= -9.5D-02, 3.9D-01, -7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.755442 6 N s 159 -1.654947 7 N s
249 -0.911790 11 N pz 152 -0.751332 7 N px
192 0.753992 9 C s 156 0.727488 7 N px
101 0.646552 5 C s 102 0.644218 5 C px
125 0.621379 6 N px 246 -0.572600 11 N s
Vector 216 Occ=0.000000D+00 E= 3.630698D+00
MO Center= 6.7D-01, -3.8D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.159085 11 N px 243 -0.826024 11 N px
249 0.809946 11 N pz 41 0.784138 2 N s
268 0.731213 12 H px 239 0.639406 11 N px
159 0.628128 7 N s 132 -0.569220 6 N s
271 -0.528839 12 H px 245 -0.514798 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635575D+00
MO Center= -3.0D-01, -3.5D-01, 5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.922133 2 N s 132 3.199507 6 N s
159 -3.029687 7 N s 101 -2.818379 5 C s
105 -2.737832 5 C s 155 2.349132 7 N s
196 2.239905 9 C s 41 2.102727 2 N s
104 -2.041694 5 C pz 192 2.042275 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700359D+00
MO Center= -4.8D-03, -5.3D-02, 7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.183123 5 C s 37 -2.700290 2 N s
159 2.605941 7 N s 155 -2.508866 7 N s
192 2.185510 9 C s 266 -1.808101 12 H s
105 1.710000 5 C s 128 1.608053 6 N s
132 -1.608079 6 N s 115 -1.577747 5 C d -1
Vector 219 Occ=0.000000D+00 E= 3.719722D+00
MO Center= -4.6D-01, -1.7D+00, 1.2D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 1.703885 13 H s 155 1.532328 7 N s
14 -1.419214 1 O s 101 -1.398481 5 C s
266 1.199627 12 H s 246 1.096995 11 N s
159 -1.058357 7 N s 128 -1.047216 6 N s
84 0.979999 4 H s 41 0.966904 2 N s
Vector 220 Occ=0.000000D+00 E= 3.727614D+00
MO Center= -3.5D-01, 5.4D-01, 5.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.728733 2 N s 246 -2.112201 11 N s
196 1.711947 9 C s 192 1.651518 9 C s
105 -1.597135 5 C s 104 -1.510507 5 C pz
101 -1.452321 5 C s 159 -1.408417 7 N s
40 -1.187789 2 N pz 84 1.134668 4 H s
Vector 221 Occ=0.000000D+00 E= 3.745515D+00
MO Center= -5.1D-01, -6.6D-01, 1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 2.797327 11 N s 192 -2.514084 9 C s
155 2.489160 7 N s 132 -2.463904 6 N s
159 2.026025 7 N s 128 -1.751755 6 N s
104 1.564614 5 C pz 84 1.534765 4 H s
103 1.353268 5 C py 157 -1.352036 7 N py
Vector 222 Occ=0.000000D+00 E= 3.834922D+00
MO Center= 5.1D-01, 4.0D-01, -1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.715693 9 C s 248 -2.802159 11 N py
246 -2.653702 11 N s 101 2.458687 5 C s
159 -2.349212 7 N s 132 2.145342 6 N s
196 2.058471 9 C s 157 1.883931 7 N py
128 -1.815705 6 N s 195 1.751564 9 C pz
Vector 223 Occ=0.000000D+00 E= 3.848641D+00
MO Center= 3.4D-01, -6.8D-02, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.441855 7 N s 132 5.154070 6 N s
101 -4.619216 5 C s 249 2.753292 11 N pz
105 -2.703359 5 C s 250 2.190052 11 N s
246 2.012446 11 N s 196 1.925042 9 C s
158 -1.891267 7 N pz 247 -1.794477 11 N px
Vector 224 Occ=0.000000D+00 E= 3.914507D+00
MO Center= -4.3D-01, -3.9D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.948147 6 N s 159 -4.198447 7 N s
246 -2.222320 11 N s 250 -1.996654 11 N s
192 1.779124 9 C s 196 1.728728 9 C s
128 1.602507 6 N s 10 -1.542218 1 O s
35 -1.451600 2 N py 155 -1.435729 7 N s
Vector 225 Occ=0.000000D+00 E= 4.089994D+00
MO Center= -2.8D-01, 6.2D-03, 4.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.232171 6 N s 101 -2.520836 5 C s
159 2.284436 7 N s 155 -2.125888 7 N s
132 -1.520472 6 N s 158 -1.419704 7 N pz
103 -1.280788 5 C py 246 -1.271580 11 N s
41 1.207645 2 N s 131 -1.175063 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262871D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.712485 6 N s 159 4.873435 7 N s
155 -4.055690 7 N s 132 -3.804800 6 N s
37 -2.264084 2 N s 158 -2.015890 7 N pz
131 -1.663625 6 N pz 192 1.584781 9 C s
99 -1.518495 5 C py 41 1.492483 2 N s
Vector 227 Occ=0.000000D+00 E= 4.318349D+00
MO Center= -5.0D-02, 1.4D+00, -4.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.357798 7 N s 132 -1.313582 6 N s
128 1.255688 6 N s 159 1.228275 7 N s
196 -1.042132 9 C s 192 0.986561 9 C s
105 0.970901 5 C s 219 -0.741135 10 O s
165 0.650538 7 N d 0 174 0.604662 8 H s
Vector 228 Occ=0.000000D+00 E= 4.327125D+00
MO Center= 2.8D-01, 1.1D+00, -9.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.255523 6 N s 159 -2.781338 7 N s
192 -2.367795 9 C s 196 2.051838 9 C s
105 -2.017409 5 C s 155 1.986522 7 N s
219 1.888553 10 O s 174 -1.443934 8 H s
128 -1.240324 6 N s 246 1.174324 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363648D+00
MO Center= -1.2D-01, 4.4D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.779981 5 C s 37 -4.397436 2 N s
155 2.284898 7 N s 159 -2.135571 7 N s
103 -1.860292 5 C py 128 -1.685301 6 N s
246 -1.477784 11 N s 40 1.451281 2 N pz
158 1.448332 7 N pz 131 1.198099 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412983D+00
MO Center= -2.7D-01, 9.5D-01, 9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559033 6 N d -2 163 0.444154 7 N d -2
140 -0.427420 6 N d 2 137 0.422023 6 N d -1
42 0.390104 2 N px 141 -0.376037 6 N d -2
47 0.339018 2 N d 0 275 -0.334444 13 H s
102 -0.315519 5 C px 192 0.289870 9 C s
Vector 231 Occ=0.000000D+00 E= 4.458416D+00
MO Center= 9.0D-02, -2.9D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.593408 2 N py 256 0.575331 11 N d 0
67 0.534951 3 O pz 102 0.518580 5 C px
49 -0.460636 2 N d 2 54 0.461269 2 N d 2
14 0.435136 1 O s 39 0.429098 2 N py
10 0.424826 1 O s 257 -0.398176 11 N d 1
Vector 232 Occ=0.000000D+00 E= 4.485892D+00
MO Center= -2.1D-01, 1.2D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.590333 5 C s 45 0.555315 2 N d -2
64 0.525805 3 O s 50 -0.522091 2 N d -2
41 0.437323 2 N s 46 0.378570 2 N d -1
128 0.361768 6 N s 167 0.337831 7 N d 2
136 0.328742 6 N d -2 83 -0.318468 4 H s
Vector 233 Occ=0.000000D+00 E= 4.527774D+00
MO Center= -1.5D-01, 2.3D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.004726 5 C s 128 -4.842048 6 N s
155 1.863385 7 N s 103 1.849951 5 C py
246 -1.413125 11 N s 252 -1.216531 11 N py
130 1.093896 6 N py 37 -0.972956 2 N s
131 0.960515 6 N pz 196 0.958280 9 C s
Vector 234 Occ=0.000000D+00 E= 4.542565D+00
MO Center= -6.4D-02, 3.7D-01, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.134478 5 C s 128 -0.790249 6 N s
246 -0.624060 11 N s 129 -0.505561 6 N px
138 -0.489837 6 N d 0 47 0.485550 2 N d 0
170 0.462817 7 N d 0 10 0.451337 1 O s
52 -0.444302 2 N d 0 143 0.415427 6 N d 0
Vector 235 Occ=0.000000D+00 E= 4.573439D+00
MO Center= -1.2D-01, -9.3D-01, 7.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.515339 5 C s 37 -2.364160 2 N s
128 -2.329232 6 N s 246 -2.157564 11 N s
105 1.941524 5 C s 14 -1.272882 1 O s
250 -1.090774 11 N s 9 -1.080502 1 O pz
192 1.044284 9 C s 43 -1.008148 2 N py
Vector 236 Occ=0.000000D+00 E= 4.575469D+00
MO Center= -8.5D-02, 6.8D-01, -1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.770342 5 C s 41 1.205251 2 N s
105 1.174664 5 C s 196 -1.168393 9 C s
68 -1.121115 3 O s 108 -0.871289 5 C pz
42 -0.824629 2 N px 128 -0.823216 6 N s
37 -0.717752 2 N s 44 0.629032 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.604359D+00
MO Center= -5.3D-01, -3.3D-01, 8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.820393 5 C s 128 -2.683085 6 N s
155 2.286529 7 N s 105 2.239861 5 C s
196 -1.978417 9 C s 159 -1.761380 7 N s
68 -1.599799 3 O s 132 1.469443 6 N s
131 1.384349 6 N pz 42 -1.293197 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625362D+00
MO Center= 2.9D-01, 4.5D-01, -6.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.404662 6 N s 159 -2.957372 7 N s
155 2.564940 7 N s 246 -2.214458 11 N s
130 -1.565132 6 N py 134 1.495550 6 N py
135 -1.422668 6 N pz 131 1.304481 6 N pz
158 1.213320 7 N pz 195 -1.185068 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651933D+00
MO Center= 7.7D-01, 3.5D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.960964 10 O px 212 -0.770118 10 O px
220 -0.693437 10 O px 218 0.567169 10 O pz
41 0.539299 2 N s 68 -0.465284 3 O s
214 -0.457025 10 O pz 222 -0.417204 10 O pz
52 0.409252 2 N d 0 43 0.405311 2 N py
Vector 240 Occ=0.000000D+00 E= 4.675551D+00
MO Center= 3.0D-02, -7.7D-02, -1.7D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.649413 5 C s 246 -0.587007 11 N s
108 -0.570840 5 C pz 105 0.559554 5 C s
250 -0.550024 11 N s 141 0.530635 6 N d -2
196 -0.531751 9 C s 52 -0.525095 2 N d 0
192 0.496851 9 C s 114 0.486679 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.691833D+00
MO Center= -2.7D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.161370 6 N s 159 -5.159748 7 N s
155 -2.115697 7 N s 37 -2.009504 2 N s
192 1.945118 9 C s 130 -1.555977 6 N py
103 -1.546992 5 C py 128 1.528365 6 N s
195 1.385613 9 C pz 162 -1.292897 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.736396D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.043371 5 C s 216 0.777879 10 O px
132 -0.671254 6 N s 37 -0.607123 2 N s
128 -0.603653 6 N s 212 -0.606217 10 O px
159 0.602986 7 N s 105 0.587472 5 C s
116 -0.532652 5 C d 0 263 0.508688 11 N d 2
Vector 243 Occ=0.000000D+00 E= 4.767920D+00
MO Center= -4.3D-01, -6.0D-01, 9.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.129022 5 C s 105 1.409550 5 C s
246 -1.171484 11 N s 159 1.058951 7 N s
41 -1.032020 2 N s 132 -1.024864 6 N s
104 -0.799867 5 C pz 44 0.692912 2 N pz
250 -0.691212 11 N s 61 -0.627020 3 O px
Vector 244 Occ=0.000000D+00 E= 4.807978D+00
MO Center= 1.6D-01, 1.0D+00, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.490085 7 N s 132 2.360174 6 N s
105 -2.275486 5 C s 128 -1.873636 6 N s
192 -1.857326 9 C s 159 -1.802762 7 N s
104 -1.586443 5 C pz 37 1.417232 2 N s
196 1.350677 9 C s 195 -1.290451 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.827804D+00
MO Center= 4.3D-01, -1.2D-01, -6.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.593068 5 C s 41 -2.234491 2 N s
37 -1.879534 2 N s 132 1.876792 6 N s
128 -1.805395 6 N s 104 1.374954 5 C pz
155 1.350737 7 N s 40 1.260711 2 N pz
103 -1.135422 5 C py 260 0.996519 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882673D+00
MO Center= 6.3D-01, -3.4D-01, -8.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.278565 5 C s 246 -1.592823 11 N s
41 -1.357796 2 N s 266 1.140784 12 H s
248 1.134446 11 N py 261 -1.009905 11 N d 0
37 -0.973908 2 N s 196 0.934126 9 C s
159 0.924366 7 N s 262 -0.866691 11 N d 1
Vector 247 Occ=0.000000D+00 E= 4.946136D+00
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.982723 2 N s 128 -1.819811 6 N s
159 -1.723719 7 N s 132 1.694750 6 N s
10 1.239058 1 O s 131 1.129631 6 N pz
104 -1.099597 5 C pz 103 0.976769 5 C py
39 0.962405 2 N py 64 0.881853 3 O s
Vector 248 Occ=0.000000D+00 E= 4.988956D+00
MO Center= -2.6D-01, 5.2D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.572209 6 N s 159 -3.500836 7 N s
155 2.155567 7 N s 246 2.040508 11 N s
158 1.943780 7 N pz 131 1.846421 6 N pz
101 -1.520556 5 C s 128 -1.498198 6 N s
130 -1.484314 6 N py 64 -1.309733 3 O s
Vector 249 Occ=0.000000D+00 E= 4.999660D+00
MO Center= -2.2D-01, -8.7D-01, 7.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.606965 6 N s 159 -1.217127 7 N s
10 -1.199368 1 O s 132 1.128597 6 N s
103 -1.021075 5 C py 118 1.013617 5 C d 2
130 -0.985211 6 N py 249 -0.971228 11 N pz
14 0.961747 1 O s 260 -0.945860 11 N d -1
Vector 250 Occ=0.000000D+00 E= 5.083686D+00
MO Center= 7.7D-02, 3.5D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.432486 5 C pz 155 -2.253865 7 N s
265 2.240976 12 H s 250 2.064142 11 N s
41 -2.021968 2 N s 37 -1.952800 2 N s
105 -1.664837 5 C s 248 1.624145 11 N py
108 1.454803 5 C pz 246 1.427991 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137404D+00
MO Center= 4.9D-01, 5.3D-01, -1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.378526 7 N s 132 -2.439274 6 N s
194 -1.734600 9 C py 157 -1.696353 7 N py
174 1.621546 8 H s 37 -1.387530 2 N s
206 -1.351723 9 C d -1 250 -1.323998 11 N s
245 1.263504 11 N pz 161 -1.211858 7 N py
Vector 252 Occ=0.000000D+00 E= 5.213066D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.004405 3 O s 159 1.879801 7 N s
132 -1.669090 6 N s 68 -1.619411 3 O s
36 -1.070520 2 N pz 100 -1.065800 5 C pz
83 -1.007744 4 H s 265 -0.873104 12 H s
61 0.859216 3 O px 115 0.830320 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.328451D+00
MO Center= -6.2D-03, -2.8D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.920917 9 C s 14 1.804879 1 O s
155 -1.613266 7 N s 10 -1.594049 1 O s
68 -1.556993 3 O s 174 1.108323 8 H s
196 1.092094 9 C s 101 1.083504 5 C s
37 -1.067277 2 N s 64 1.040610 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421849D+00
MO Center= 9.9D-02, 4.0D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.877571 7 N s 265 2.779107 12 H s
174 -2.526049 8 H s 250 2.448281 11 N s
128 -2.430510 6 N s 249 1.562809 11 N pz
248 1.536506 11 N py 14 1.459208 1 O s
172 -1.417921 7 N d 2 103 1.393246 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559782D+00
MO Center= 2.5D-01, -4.4D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.000537 7 N s 246 4.670596 11 N s
132 -4.506561 6 N s 68 -2.198605 3 O s
161 -1.717056 7 N py 196 -1.677635 9 C s
192 -1.583750 9 C s 14 1.463650 1 O s
128 -1.347983 6 N s 155 -1.325042 7 N s
Vector 256 Occ=0.000000D+00 E= 5.596631D+00
MO Center= -2.0D-01, 8.0D-01, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.117775 6 N s 246 -1.792441 11 N s
103 -1.503800 5 C py 159 -1.405542 7 N s
154 -1.082527 7 N pz 14 -1.013978 1 O s
127 -1.002872 6 N pz 153 0.986347 7 N py
130 -0.962520 6 N py 132 0.939626 6 N s
Vector 257 Occ=0.000000D+00 E= 5.769188D+00
MO Center= 6.9D-01, 1.7D-01, -1.2D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.088525 7 N s 132 4.977597 6 N s
219 -4.985038 10 O s 192 3.811077 9 C s
196 2.920150 9 C s 191 -2.268824 9 C pz
41 -2.172555 2 N s 105 -2.150711 5 C s
195 -1.927780 9 C pz 218 -1.727087 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.826689D+00
MO Center= -8.6D-01, -9.3D-01, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.106711 7 N s 132 1.977637 6 N s
63 1.483006 3 O pz 68 1.384111 3 O s
34 -1.076180 2 N px 8 1.008973 1 O py
41 -1.008294 2 N s 36 0.871530 2 N pz
59 -0.870305 3 O pz 35 0.820724 2 N py
Vector 259 Occ=0.000000D+00 E= 5.857803D+00
MO Center= 2.2D-01, -3.2D-01, -2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.731866 10 O s 192 -2.556640 9 C s
104 2.271918 5 C pz 159 2.166863 7 N s
105 1.973704 5 C s 191 1.886562 9 C pz
37 -1.847350 2 N s 132 -1.843340 6 N s
196 -1.825030 9 C s 41 -1.761981 2 N s
Vector 260 Occ=0.000000D+00 E= 6.411346D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.846720 10 O d -2 228 0.550141 10 O d -1
231 -0.497302 10 O d 2 232 -0.452864 10 O d -2
233 -0.293421 10 O d -1 236 0.266474 10 O d 2
205 0.214282 9 C d -2 206 0.149637 9 C d -1
230 0.131558 10 O d 1 247 0.124385 11 N px
Vector 261 Occ=0.000000D+00 E= 6.460758D+00
MO Center= -7.9D-01, -9.4D-01, 1.5D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.842558 7 N s 39 0.737007 2 N py
10 0.670722 1 O s 40 0.662471 2 N pz
103 -0.640869 5 C py 38 -0.559691 2 N px
72 0.557919 3 O d -2 128 0.498500 6 N s
76 0.483397 3 O d 2 132 -0.463363 6 N s
Vector 262 Occ=0.000000D+00 E= 6.467985D+00
MO Center= 7.4D-01, 7.2D-02, -1.3D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.432959 7 N s 196 -1.381129 9 C s
101 -1.229202 5 C s 132 -1.233309 6 N s
155 -1.054171 7 N s 41 1.037852 2 N s
195 0.982827 9 C pz 219 0.955496 10 O s
128 0.836725 6 N s 105 0.817890 5 C s
Vector 263 Occ=0.000000D+00 E= 6.477859D+00
MO Center= 1.5D-01, -1.1D+00, 3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.165478 5 C s 105 1.690977 5 C s
246 -1.368613 11 N s 37 -1.175713 2 N s
196 -1.117759 9 C s 195 1.077115 9 C pz
219 1.006894 10 O s 41 -0.859529 2 N s
103 -0.756511 5 C py 40 0.742737 2 N pz
Vector 264 Occ=0.000000D+00 E= 6.506320D+00
MO Center= -5.6D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.112746 11 N s 159 -0.936842 7 N s
155 0.879622 7 N s 41 -0.769169 2 N s
19 0.744835 1 O d -1 128 -0.704626 6 N s
10 -0.676443 1 O s 73 -0.656050 3 O d -1
246 0.600731 11 N s 195 -0.587612 9 C pz
Vector 265 Occ=0.000000D+00 E= 6.521986D+00
MO Center= -9.0D-01, -1.1D+00, 1.7D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.964233 5 C s 37 1.850532 2 N s
41 1.313831 2 N s 105 -1.277290 5 C s
196 0.867570 9 C s 39 0.729113 2 N py
104 -0.698502 5 C pz 132 0.698368 6 N s
159 -0.689240 7 N s 76 0.663898 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627020D+00
MO Center= -1.1D+00, -8.6D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.490066 3 O s 159 -1.044830 7 N s
68 0.982608 3 O s 128 -0.945065 6 N s
65 0.901950 3 O px 246 0.899199 11 N s
10 -0.792705 1 O s 103 0.789803 5 C py
72 0.737793 3 O d -2 39 -0.702077 2 N py
Vector 267 Occ=0.000000D+00 E= 6.677218D+00
MO Center= 1.2D+00, 6.2D-01, -2.2D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.820085 10 O d 0 234 -0.632856 10 O d 0
159 -0.600978 7 N s 10 0.578495 1 O s
230 -0.540610 10 O d 1 207 -0.491428 9 C d 0
220 -0.490044 10 O px 64 0.418636 3 O s
231 -0.415858 10 O d 2 235 0.415625 10 O d 1
Vector 268 Occ=0.000000D+00 E= 6.684828D+00
MO Center= -4.1D-01, -1.2D+00, 1.1D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.809298 7 N s 10 -1.594857 1 O s
41 -1.486823 2 N s 39 -1.224917 2 N py
101 1.147438 5 C s 40 1.122043 2 N pz
64 -1.088391 3 O s 132 -1.078502 6 N s
104 1.043123 5 C pz 11 0.996001 1 O px
Vector 269 Occ=0.000000D+00 E= 6.766006D+00
MO Center= -1.1D+00, -8.4D-01, 1.9D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.778130 3 O s 64 2.594989 3 O s
14 -1.876018 1 O s 39 -1.790721 2 N py
10 -1.561475 1 O s 159 -1.538711 7 N s
38 1.422556 2 N px 43 -1.280578 2 N py
65 1.156270 3 O px 37 -1.108267 2 N s
Vector 270 Occ=0.000000D+00 E= 6.776696D+00
MO Center= -3.9D-01, -1.7D+00, 1.5D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.361392 2 N s 10 -2.056223 1 O s
14 -1.625771 1 O s 64 -1.089201 3 O s
192 1.031036 9 C s 196 0.968503 9 C s
43 -0.891629 2 N py 132 0.879907 6 N s
246 -0.795465 11 N s 12 -0.790666 1 O py
Vector 271 Occ=0.000000D+00 E= 6.853510D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.540881 9 C s 219 -2.557516 10 O s
132 2.294302 6 N s 159 -2.132831 7 N s
223 -1.691176 10 O s 222 -1.519857 10 O pz
196 1.186122 9 C s 250 -1.094073 11 N s
246 -1.054615 11 N s 230 0.873206 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898710D+00
MO Center= 1.4D+00, 8.5D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.308081 9 C d -1 221 1.065583 10 O py
228 -0.969231 10 O d -1 233 0.946918 10 O d -1
246 0.827237 11 N s 248 0.820678 11 N py
192 -0.616097 9 C s 205 -0.616578 9 C d -2
157 0.522907 7 N py 155 -0.504882 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990109D+00
MO Center= -4.9D-01, -1.6D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.505662 1 O s 68 -2.467808 3 O s
43 1.673642 2 N py 275 1.643134 13 H s
12 1.619057 1 O py 67 1.337142 3 O pz
39 1.306992 2 N py 38 -1.172549 2 N px
42 -1.101277 2 N px 159 1.081016 7 N s
Vector 274 Occ=0.000000D+00 E= 7.031743D+00
MO Center= -9.8D-01, -9.9D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.779884 2 N s 83 -1.603187 4 H s
67 1.507690 3 O pz 159 1.320589 7 N s
68 -1.005056 3 O s 132 -0.996549 6 N s
12 -0.989626 1 O py 275 -0.942772 13 H s
64 0.762932 3 O s 91 0.743630 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352976D+01
MO Center= 1.0D-01, 2.0D-02, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.031828 5 C s 92 -1.836117 5 C s
101 -1.704368 5 C s 246 1.268194 11 N s
192 -1.191159 9 C s 37 1.052743 2 N s
184 0.986952 9 C s 183 -0.891958 9 C s
97 -0.872802 5 C s 219 0.870484 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372793D+01
MO Center= 6.7D-01, 5.1D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.052375 9 C s 183 -1.840088 9 C s
219 1.746279 10 O s 192 -1.233605 9 C s
196 1.104878 9 C s 188 -1.066402 9 C s
105 -1.015650 5 C s 93 -0.997773 5 C s
195 0.948245 9 C pz 92 0.894199 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498814D+01
MO Center= -1.9D-01, 6.2D-01, 7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.431684 5 C s 147 -1.381941 7 N s
29 -1.299367 2 N s 146 1.300249 7 N s
28 1.219894 2 N s 120 -1.146519 6 N s
119 1.079298 6 N s 128 -0.887965 6 N s
250 -0.848108 11 N s 192 0.797606 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517105D+01
MO Center= -2.4D-01, 1.9D-01, 3.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.702764 2 N s 28 1.589733 2 N s
147 1.425327 7 N s 146 -1.333734 7 N s
250 0.643031 11 N s 192 -0.628363 9 C s
41 -0.548967 2 N s 104 0.550877 5 C pz
33 0.499074 2 N s 248 0.477780 11 N py
Vector 279 Occ=0.000000D+00 E= 3.520548D+01
MO Center= 2.6D-02, 5.0D-01, -2.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.404638 6 N s 238 -1.327168 11 N s
119 1.313941 6 N s 237 1.243396 11 N s
147 0.951880 7 N s 128 -0.891508 6 N s
146 -0.889971 7 N s 29 0.801694 2 N s
103 0.783087 5 C py 28 -0.747705 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528677D+01
MO Center= 2.4D-01, 2.8D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.737151 11 N s 237 1.623470 11 N s
120 1.347493 6 N s 119 -1.257391 6 N s
246 -1.027722 11 N s 128 0.888130 6 N s
147 -0.643550 7 N s 195 0.644994 9 C pz
105 0.600526 5 C s 146 0.600253 7 N s
Vector 281 Occ=0.000000D+00 E= 4.952948D+01
MO Center= -6.1D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.209193 2 N s 2 1.803674 1 O s
1 -1.725345 1 O s 56 1.501432 3 O s
55 -1.436459 3 O s 14 -1.086979 1 O s
68 -0.844450 3 O s 10 0.691528 1 O s
64 0.538347 3 O s 108 -0.539131 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956603D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.792480 3 O s 55 1.713371 3 O s
2 1.506862 1 O s 1 -1.440130 1 O s
68 1.077505 3 O s 14 -0.881486 1 O s
64 -0.788648 3 O s 10 0.673897 1 O s
43 -0.643119 2 N py 132 0.620234 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967042D+01
MO Center= 1.4D+00, 8.4D-01, -2.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340288 10 O s 210 2.235656 10 O s
195 -0.747083 9 C pz 219 -0.699985 10 O s
128 -0.533167 6 N s 223 -0.442445 10 O s
215 0.423793 10 O s 155 0.407527 7 N s
193 0.391973 9 C px 105 -0.385844 5 C s
center of mass
--------------
x = 0.06503524 y = -0.01075513 z = -0.12972109
moments of inertia (a.u.)
------------------
1727.771041973102 -128.231154274560 530.013190468310
-128.231154274560 1368.700433373650 503.443001871246
530.013190468310 503.443001871246 974.967020625013
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.451050 -1.970041 -1.970041 3.489031
1 0 1 0 -0.522795 1.035286 1.035286 -2.593367
1 0 0 1 1.114787 3.722059 3.722059 -6.329330
2 2 0 0 -30.829657 -95.155759 -95.155759 159.481861
2 1 1 0 3.126136 -31.587620 -31.587620 66.301375
2 1 0 1 -6.887623 134.325717 134.325717 -275.539056
2 0 2 0 -10.297305 -186.932672 -186.932672 363.568039
2 0 1 1 -11.695890 126.574933 126.574933 -264.845757
2 0 0 2 -14.792838 -285.287272 -285.287272 555.781705
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.111115 -4.048418 2.378790 0.000182 -0.001708 0.000671
2 N -0.965313 -1.671790 2.257439 -0.001755 0.001327 -0.001152
3 O -2.678928 -0.820056 3.891123 0.000992 0.000333 -0.000266
4 H -2.069306 -1.106026 5.627438 -0.000264 -0.000416 0.000072
5 C -0.135449 -0.242774 0.411204 -0.000904 0.001107 0.000411
6 N -0.751486 2.358064 0.404043 0.000847 -0.000739 0.001482
7 N 0.153084 3.205457 -1.583369 0.001108 -0.001680 -0.001174
8 H -0.061846 5.092664 -2.039797 -0.000538 0.000404 0.000113
9 C 1.584241 1.247214 -3.177526 -0.000788 0.001723 -0.003271
10 O 2.615272 1.622980 -5.079833 -0.000079 -0.000145 0.001322
11 N 1.251662 -0.875384 -1.613500 0.000568 -0.000804 0.002098
12 H 1.995854 -2.595972 -2.048441 0.000262 0.000302 -0.000260
13 H -1.485887 -5.161142 2.956474 0.000369 0.000296 -0.000048
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.42 |
----------------------------------------
| WALL | 0.03 | 27.53 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -522.55931424 -1.6D-04 0.00154 0.00046 0.01864 0.04942 3777.8
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33797 0.00154
2 Stretch 1 13 0.98459 -0.00046
3 Stretch 2 3 1.33147 -0.00065
4 Stretch 2 5 1.31118 -0.00028
5 Stretch 3 4 0.98549 0.00004
6 Stretch 5 6 1.41439 -0.00103
7 Stretch 5 11 1.34120 0.00024
8 Stretch 6 7 1.23946 0.00103
9 Stretch 7 8 1.03374 0.00042
10 Stretch 7 9 1.53591 -0.00095
11 Stretch 9 10 1.16214 -0.00121
12 Stretch 9 11 1.40628 0.00133
13 Stretch 11 12 1.01836 -0.00011
14 Bend 1 2 3 121.13926 -0.00021
15 Bend 1 2 5 117.69264 0.00037
16 Bend 2 1 13 109.11237 -0.00000
17 Bend 2 3 4 109.29535 0.00007
18 Bend 2 5 6 119.07845 -0.00011
19 Bend 2 5 11 129.38976 0.00011
20 Bend 3 2 5 121.10897 -0.00015
21 Bend 5 6 7 105.38510 0.00028
22 Bend 5 11 9 109.83349 -0.00005
23 Bend 5 11 12 127.97763 0.00025
24 Bend 6 5 11 111.52329 -0.00000
25 Bend 6 7 8 120.34955 -0.00041
26 Bend 6 7 9 114.35399 0.00037
27 Bend 7 9 10 126.28553 0.00034
28 Bend 7 9 11 98.85469 -0.00061
29 Bend 8 7 9 125.29017 0.00004
30 Bend 9 11 12 122.18885 -0.00020
31 Bend 10 9 11 134.84682 0.00026
32 Torsion 1 2 3 4 54.37415 -0.00031
33 Torsion 1 2 5 6 -172.26282 0.00004
34 Torsion 1 2 5 11 8.89600 0.00003
35 Torsion 2 5 6 7 -176.77203 0.00031
36 Torsion 2 5 11 9 176.68671 -0.00039
37 Torsion 2 5 11 12 -3.24362 -0.00014
38 Torsion 3 2 1 13 33.84604 0.00002
39 Torsion 3 2 5 6 10.50284 -0.00010
40 Torsion 3 2 5 11 -168.33833 -0.00011
41 Torsion 4 3 2 5 -128.48705 -0.00015
42 Torsion 5 2 1 13 -143.38740 -0.00012
43 Torsion 5 6 7 8 179.44274 -0.00017
44 Torsion 5 6 7 9 -1.42180 -0.00014
45 Torsion 5 11 9 7 1.23671 0.00027
46 Torsion 5 11 9 10 179.92946 0.00001
47 Torsion 6 5 11 9 -2.22462 -0.00040
48 Torsion 6 5 11 12 177.84505 -0.00015
49 Torsion 6 7 9 10 -178.66404 0.00014
50 Torsion 6 7 9 11 0.18618 -0.00009
51 Torsion 7 6 5 11 2.26526 0.00032
52 Torsion 7 9 11 12 -178.82819 0.00004
53 Torsion 8 7 9 10 0.42193 0.00017
54 Torsion 8 7 9 11 179.27215 -0.00006
55 Torsion 10 9 11 12 -0.13544 -0.00022
Restricting large step in mode 1 eval= 9.8D-04 step= 3.4D-01 new= 3.0D-01
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3779.8
Time prior to 1st pass: 3779.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5575321857 -9.92D+02 5.91D-04 1.18D-02 3793.6
d= 0,ls=0.0,diis 2 -522.5593235948 -1.79D-03 7.63D-05 1.95D-04 3807.4
d= 0,ls=0.0,diis 3 -522.5593148431 8.75D-06 4.86D-05 3.11D-04 3821.0
d= 0,ls=0.0,diis 4 -522.5593433535 -2.85D-05 1.82D-05 5.11D-05 3834.7
d= 0,ls=0.0,diis 5 -522.5593478090 -4.46D-06 7.79D-06 1.40D-05 3847.7
d= 0,ls=0.0,diis 6 -522.5593492908 -1.48D-06 1.89D-06 4.90D-07 3861.5
d= 0,ls=0.0,diis 7 -522.5593493382 -4.74D-08 6.39D-07 8.86D-08 3875.2
Total DFT energy = -522.559349338213
One electron energy = -1615.671053778675
Coulomb energy = 688.993534441886
Exchange-Corr. energy = -65.099762812644
Nuclear repulsion energy = 469.217932811220
Numeric. integr. density = 65.999997995948
Total iterative time = 95.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962543D+01
MO Center= -4.8D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.030155 1 O s 41 -0.027394 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961825D+01
MO Center= -1.4D+00, -4.6D-01, 2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551333 3 O s 56 0.469652 3 O s
41 -0.032581 2 N s 68 0.029675 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953970D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469648 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495117D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557507 2 N s 29 0.465554 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487716D+01
MO Center= 8.6D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557304 7 N s 147 0.465631 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485691D+01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465695 6 N s
128 -0.031467 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480117D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075162D+01
MO Center= -8.2D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462924 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073566D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462869 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633624D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363035 2 N s 6 0.281513 1 O s
60 0.264305 3 O s 41 0.241689 2 N s
10 0.218480 1 O s 64 0.198917 3 O s
37 0.169741 2 N s 14 -0.160691 1 O s
68 -0.136523 3 O s 29 -0.130039 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568474D+00
MO Center= 1.6D-02, 1.0D+00, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.331237 7 N s 124 0.310683 6 N s
128 0.177575 6 N s 155 0.174946 7 N s
188 0.135205 9 C s 97 0.129604 5 C s
242 0.126022 11 N s 246 0.124970 11 N s
147 -0.119966 7 N s 120 -0.112816 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495834D+00
MO Center= -6.8D-01, -1.2D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.381192 3 O s 6 0.366989 1 O s
64 -0.322734 3 O s 10 0.310065 1 O s
68 0.175976 3 O s 14 -0.163557 1 O s
56 0.131572 3 O s 2 -0.126511 1 O s
35 -0.108399 2 N py 43 -0.104380 2 N py
Vector 13 Occ=2.000000D+00 E=-1.486511D+00
MO Center= 1.0D+00, 7.7D-01, -2.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.458443 10 O s 219 0.317672 10 O s
188 0.262382 9 C s 211 -0.159322 10 O s
124 -0.120024 6 N s 218 0.103853 10 O pz
184 -0.099562 9 C s 210 -0.099682 10 O s
191 -0.091503 9 C pz 187 -0.086552 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402798D+00
MO Center= 3.1D-01, -6.2D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380008 11 N s 246 0.252953 11 N s
97 0.240587 5 C s 151 -0.197772 7 N s
238 -0.139192 11 N s 6 -0.116695 1 O s
124 -0.108465 6 N s 10 -0.100405 1 O s
215 -0.097980 10 O s 93 -0.089876 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320006D+00
MO Center= -2.1D-01, -4.7D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.253303 2 N s 97 0.213358 5 C s
242 -0.212683 11 N s 37 0.209552 2 N s
60 -0.197010 3 O s 246 -0.180175 11 N s
64 -0.173034 3 O s 6 -0.169685 1 O s
41 -0.148740 2 N s 10 -0.137338 1 O s
Vector 16 Occ=2.000000D+00 E=-1.213617D+00
MO Center= -6.6D-02, 8.4D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309250 7 N s 124 -0.268393 6 N s
155 0.269169 7 N s 128 -0.257277 6 N s
33 0.184402 2 N s 37 0.140557 2 N s
196 0.134786 9 C s 99 -0.129891 5 C py
41 -0.121720 2 N s 6 -0.119113 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110272D+00
MO Center= 2.7D-01, 4.5D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359349 7 N s 132 -0.284836 6 N s
188 -0.218323 9 C s 196 -0.207170 9 C s
244 -0.153111 11 N py 242 0.151829 11 N s
154 0.144311 7 N pz 105 0.143229 5 C s
126 0.134150 6 N py 192 -0.129007 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085721D+00
MO Center= -2.7D-01, -2.4D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.234849 5 C s 33 -0.177105 2 N s
63 0.170392 3 O pz 37 -0.141577 2 N s
245 0.141117 11 N pz 60 0.136536 3 O s
64 0.127135 3 O s 101 0.116151 5 C s
59 0.114945 3 O pz 36 -0.114011 2 N pz
Vector 19 Occ=2.000000D+00 E=-1.061699D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.242260 1 O py 35 -0.180555 2 N py
4 0.162211 1 O py 12 0.143431 1 O py
63 0.139598 3 O pz 34 0.136674 2 N px
31 -0.118186 2 N py 275 -0.117933 13 H s
153 -0.109009 7 N py 274 -0.106931 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023868D+00
MO Center= -3.4D-02, -3.9D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.196783 11 N pz 100 0.195399 5 C pz
63 0.153941 3 O pz 188 0.152835 9 C s
34 0.148382 2 N px 96 0.133072 5 C pz
241 -0.132684 11 N pz 243 0.132024 11 N px
59 0.103606 3 O pz 249 -0.102791 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.805676D-01
MO Center= -1.9D-01, 4.9D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183203 7 N py 36 0.172974 2 N pz
99 0.167230 5 C py 127 0.165468 6 N pz
128 0.138689 6 N s 126 -0.133944 6 N py
174 0.131278 8 H s 149 0.127024 7 N py
154 -0.119595 7 N pz 32 0.116956 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.524554D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158322 2 N py 98 0.149948 5 C px
125 0.134597 6 N px 36 0.132741 2 N pz
154 0.126134 7 N pz 61 0.118930 3 O px
31 0.103614 2 N py 40 0.098218 2 N pz
126 0.097794 6 N py 94 0.096639 5 C px
Vector 23 Occ=2.000000D+00 E=-9.430593D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.257955 11 N py 153 0.198544 7 N py
190 -0.189804 9 C py 265 -0.186975 12 H s
240 0.175603 11 N py 159 0.141312 7 N s
149 0.132612 7 N py 264 -0.131442 12 H s
186 -0.129453 9 C py 248 0.114148 11 N py
Vector 24 Occ=2.000000D+00 E=-9.123405D-01
MO Center= -1.9D-01, 2.8D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185830 7 N px 61 -0.146887 3 O px
64 0.143187 3 O s 125 0.131052 6 N px
36 -0.128635 2 N pz 156 0.128629 7 N px
148 0.120030 7 N px 127 0.108209 6 N pz
189 0.106613 9 C px 65 -0.101361 3 O px
Vector 25 Occ=2.000000D+00 E=-8.821862D-01
MO Center= -4.8D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.276434 1 O px 10 0.271351 1 O s
11 0.198917 1 O px 6 0.196587 1 O s
3 0.191578 1 O px 63 -0.176758 3 O pz
64 0.167003 3 O s 37 -0.147973 2 N s
60 0.138313 3 O s 275 -0.133822 13 H s
Vector 26 Occ=2.000000D+00 E=-8.547372D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432446 10 O s 215 0.294380 10 O s
218 -0.286921 10 O pz 188 -0.222584 9 C s
214 -0.207589 10 O pz 192 -0.184545 9 C s
216 0.168116 10 O px 191 0.164499 9 C pz
222 -0.148870 10 O pz 212 0.121129 10 O px
Vector 27 Occ=2.000000D+00 E=-8.192200D-01
MO Center= 5.9D-01, 7.1D-01, -1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.183420 10 O px 189 0.178803 9 C px
125 -0.162169 6 N px 243 0.162556 11 N px
152 -0.154224 7 N px 220 0.139790 10 O px
247 0.125883 11 N px 212 0.123532 10 O px
185 0.120797 9 C px 129 -0.119990 6 N px
Vector 28 Occ=2.000000D+00 E=-8.024197D-01
MO Center= -5.1D-01, -7.8D-01, 9.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.230057 3 O px 9 0.221223 1 O pz
64 0.208366 3 O s 13 0.187510 1 O pz
65 -0.164917 3 O px 57 -0.159402 3 O px
5 0.151865 1 O pz 10 -0.138036 1 O s
34 0.130957 2 N px 60 0.118817 3 O s
Vector 29 Occ=2.000000D+00 E=-7.931196D-01
MO Center= -1.6D-01, 9.2D-01, -1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372862 6 N s 124 0.217362 6 N s
126 0.183738 6 N py 127 0.169771 6 N pz
217 0.165772 10 O py 125 -0.152242 6 N px
101 -0.151015 5 C s 155 -0.141385 7 N s
130 0.132567 6 N py 122 0.124646 6 N py
Vector 30 Occ=2.000000D+00 E=-7.751909D-01
MO Center= 2.1D-01, -7.2D-01, 3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.264033 1 O pz 13 0.233387 1 O pz
5 0.180799 1 O pz 243 -0.154969 11 N px
98 -0.150382 5 C px 7 0.124642 1 O px
216 0.125071 10 O px 247 -0.116807 11 N px
102 -0.113192 5 C px 152 0.107426 7 N px
Vector 31 Occ=2.000000D+00 E=-7.678929D-01
MO Center= -8.8D-01, -4.4D-01, 1.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.366091 3 O py 66 0.317590 3 O py
58 0.251835 3 O py 7 -0.149815 1 O px
105 -0.140985 5 C s 132 -0.139558 6 N s
101 -0.127079 5 C s 128 -0.127246 6 N s
159 0.126079 7 N s 11 -0.120755 1 O px
Vector 32 Occ=2.000000D+00 E=-7.036752D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354768 10 O py 221 0.286745 10 O py
213 0.243984 10 O py 128 -0.164076 6 N s
159 -0.162996 7 N s 41 0.144752 2 N s
216 -0.120908 10 O px 127 -0.116603 6 N pz
154 0.111629 7 N pz 220 -0.093686 10 O px
Vector 33 Occ=2.000000D+00 E=-6.798513D-01
MO Center= 7.7D-02, -5.4D-01, 8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.194781 11 N px 34 -0.182536 2 N px
247 0.171578 11 N px 9 0.167486 1 O pz
13 0.164028 1 O pz 38 -0.161664 2 N px
216 -0.149358 10 O px 239 0.129178 11 N px
36 -0.126173 2 N pz 245 0.124477 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.644830D-01
MO Center= -1.1D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.243968 6 N px 125 0.239141 6 N px
156 -0.233830 7 N px 152 -0.223064 7 N px
34 -0.176130 2 N px 38 -0.167635 2 N px
121 0.157607 6 N px 148 -0.145491 7 N px
131 0.137484 6 N pz 158 -0.137265 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.092466D-01
MO Center= -6.5D-02, 2.1D-01, 5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.414742 5 C px 98 0.304993 5 C px
129 -0.275675 6 N px 104 0.266303 5 C pz
125 -0.211113 6 N px 94 0.193367 5 C px
41 -0.187805 2 N s 100 0.186810 5 C pz
40 -0.181218 2 N pz 156 0.180394 7 N px
Vector 36 Occ=0.000000D+00 E=-3.682683D-01
MO Center= 7.6D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.500601 9 C px 189 0.330640 9 C px
195 0.275680 9 C pz 247 -0.258760 11 N px
220 -0.249875 10 O px 102 0.219785 5 C px
216 -0.212276 10 O px 185 0.211219 9 C px
132 0.194969 6 N s 191 0.186892 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.493531D-01
MO Center= -6.4D-01, -8.7D-01, 1.7D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.356105 2 N s 68 -0.761199 3 O s
37 0.623578 2 N s 64 -0.523735 3 O s
132 -0.480644 6 N s 84 0.423652 4 H s
10 -0.289235 1 O s 14 -0.269111 1 O s
60 -0.247892 3 O s 65 -0.246960 3 O px
Vector 38 Occ=0.000000D+00 E=-3.423179D-01
MO Center= -3.7D-01, -9.6D-01, 7.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.561748 1 O s 132 -0.548461 6 N s
276 -0.480516 13 H s 10 0.467319 1 O s
68 -0.387418 3 O s 246 0.384186 11 N s
159 0.331922 7 N s 128 -0.298805 6 N s
103 0.283332 5 C py 43 0.281014 2 N py
Vector 39 Occ=0.000000D+00 E=-3.232913D-01
MO Center= 2.9D-01, 1.6D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.858660 6 N s 196 -0.662422 9 C s
41 0.642366 2 N s 155 0.561509 7 N s
37 0.494999 2 N s 246 0.493422 11 N s
192 -0.486075 9 C s 266 -0.415336 12 H s
162 -0.410977 7 N pz 14 -0.357958 1 O s
Vector 40 Occ=0.000000D+00 E=-3.089268D-01
MO Center= -4.7D-01, -4.4D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.169514 2 N s 37 0.896758 2 N s
105 -0.763671 5 C s 159 -0.745461 7 N s
175 0.488585 8 H s 84 -0.368670 4 H s
33 0.357654 2 N s 155 -0.345717 7 N s
276 -0.322136 13 H s 250 -0.319955 11 N s
Vector 41 Occ=0.000000D+00 E=-2.901255D-01
MO Center= -1.0D-02, 8.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.659565 2 N s 175 -0.650149 8 H s
105 0.537232 5 C s 159 0.503020 7 N s
132 -0.465393 6 N s 84 -0.429667 4 H s
155 0.374040 7 N s 176 -0.354214 8 H s
267 0.329716 12 H s 44 -0.322666 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.850639D-01
MO Center= 9.0D-02, -4.9D-01, 7.9D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.710801 5 C s 196 0.586277 9 C s
276 -0.582472 13 H s 266 -0.545520 12 H s
192 -0.500946 9 C s 108 0.399972 5 C pz
223 -0.376714 10 O s 101 -0.322735 5 C s
41 0.319116 2 N s 135 -0.309067 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.577558D-01
MO Center= -3.6D-01, -1.1D+00, 5.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.346232 6 N s 196 -0.972845 9 C s
159 -0.873886 7 N s 84 0.673999 4 H s
276 -0.590528 13 H s 266 0.553402 12 H s
68 -0.488205 3 O s 250 -0.478183 11 N s
14 0.468267 1 O s 162 -0.449186 7 N pz
Vector 44 Occ=0.000000D+00 E=-2.424065D-01
MO Center= 1.9D-01, 1.6D-01, -6.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.603754 9 C s 132 -0.828940 6 N s
105 -0.801744 5 C s 192 0.779498 9 C s
108 0.691484 5 C pz 162 0.510486 7 N pz
253 0.469565 11 N pz 199 0.446700 9 C pz
250 0.423877 11 N s 106 0.385991 5 C px
Vector 45 Occ=0.000000D+00 E=-2.383834D-01
MO Center= 2.2D-01, 5.8D-01, 2.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.320269 9 C s 105 -1.077504 5 C s
192 0.924033 9 C s 68 -0.809558 3 O s
14 0.796787 1 O s 107 -0.702643 5 C py
84 0.688347 4 H s 276 -0.634190 13 H s
44 0.484412 2 N pz 253 0.422664 11 N pz
Vector 46 Occ=0.000000D+00 E=-2.308343D-01
MO Center= 5.0D-01, 3.7D-01, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.494165 5 C pz 41 -1.269976 2 N s
106 -0.975338 5 C px 199 0.644645 9 C pz
276 -0.629452 13 H s 107 -0.624101 5 C py
159 -0.575282 7 N s 196 0.573209 9 C s
223 0.541903 10 O s 14 0.485990 1 O s
Vector 47 Occ=0.000000D+00 E=-2.137974D-01
MO Center= 2.3D-02, -2.0D-01, -1.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.128632 2 N s 132 -1.944821 6 N s
107 1.722294 5 C py 159 1.267964 7 N s
14 -1.145013 1 O s 101 0.973945 5 C s
196 -0.828935 9 C s 108 -0.746444 5 C pz
42 0.464003 2 N px 267 -0.441125 12 H s
Vector 48 Occ=0.000000D+00 E=-1.929512D-01
MO Center= -8.8D-03, 6.2D-01, 7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.491888 6 N s 159 -6.167785 7 N s
162 -1.929123 7 N pz 135 -1.789553 6 N pz
105 1.588460 5 C s 107 -1.457447 5 C py
161 1.268807 7 N py 41 1.027350 2 N s
252 0.961107 11 N py 68 -0.934549 3 O s
Vector 49 Occ=0.000000D+00 E=-1.897502D-01
MO Center= -3.2D-01, 1.8D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.982214 7 N s 132 2.820805 6 N s
160 1.008393 7 N px 107 -0.834191 5 C py
135 -0.834396 6 N pz 253 -0.818750 11 N pz
134 0.800471 6 N py 162 -0.748530 7 N pz
133 0.738952 6 N px 106 -0.699626 5 C px
Vector 50 Occ=0.000000D+00 E=-1.796865D-01
MO Center= -1.3D-01, -5.2D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.578297 6 N s 159 -2.465443 7 N s
196 -1.326084 9 C s 162 -1.171173 7 N pz
41 1.111196 2 N s 105 1.112029 5 C s
42 -0.902832 2 N px 276 0.853087 13 H s
251 0.824524 11 N px 14 -0.777465 1 O s
Vector 51 Occ=0.000000D+00 E=-1.720437D-01
MO Center= 2.4D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.832075 5 C pz 159 -2.389211 7 N s
250 1.957047 11 N s 132 1.460228 6 N s
68 1.392426 3 O s 84 -1.331416 4 H s
134 1.320532 6 N py 41 -1.067018 2 N s
162 -1.051443 7 N pz 199 -0.938625 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606426D-01
MO Center= 2.2D-01, -6.3D-01, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.114650 9 C s 159 -1.818849 7 N s
108 1.595610 5 C pz 198 -1.420593 9 C py
101 -1.389553 5 C s 132 1.252735 6 N s
276 1.250686 13 H s 199 0.971781 9 C pz
14 -0.963390 1 O s 161 0.890794 7 N py
Vector 53 Occ=0.000000D+00 E=-1.569007D-01
MO Center= 8.5D-01, -7.2D-01, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.198015 2 N s 252 -1.904688 11 N py
196 -1.284463 9 C s 132 1.248338 6 N s
108 -1.184714 5 C pz 14 -1.166576 1 O s
198 1.081638 9 C py 68 -1.058089 3 O s
276 1.024031 13 H s 107 1.016536 5 C py
Vector 54 Occ=0.000000D+00 E=-1.528325D-01
MO Center= -1.9D-01, 3.3D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.752397 5 C pz 196 3.210103 9 C s
41 -2.972656 2 N s 106 -2.833639 5 C px
159 -2.711871 7 N s 135 -1.472179 6 N pz
198 1.317138 9 C py 267 1.152067 12 H s
132 1.121021 6 N s 250 1.037896 11 N s
Vector 55 Occ=0.000000D+00 E=-1.482878D-01
MO Center= -6.1D-01, 7.7D-03, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.662807 7 N s 41 4.190570 2 N s
132 -4.020674 6 N s 68 -2.574870 3 O s
44 2.127670 2 N pz 162 1.845368 7 N pz
135 1.405778 6 N pz 108 -1.377013 5 C pz
85 -1.325707 4 H s 14 -1.301548 1 O s
Vector 56 Occ=0.000000D+00 E=-1.289143D-01
MO Center= -5.9D-01, -7.8D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.573578 6 N s 105 2.195569 5 C s
107 1.878260 5 C py 159 -1.569713 7 N s
44 1.281155 2 N pz 161 1.240623 7 N py
134 -1.154784 6 N py 252 -1.131743 11 N py
135 -1.033375 6 N pz 160 0.981024 7 N px
Vector 57 Occ=0.000000D+00 E=-1.254316D-01
MO Center= -3.6D-02, -1.1D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.314077 6 N s 159 -3.226897 7 N s
105 -2.965394 5 C s 161 1.830775 7 N py
107 1.759379 5 C py 176 -1.681946 8 H s
41 1.608804 2 N s 43 1.574878 2 N py
250 1.562795 11 N s 162 -1.418054 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.154621D-01
MO Center= 3.3D-01, -2.5D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.546253 9 C s 267 -2.286743 12 H s
68 2.033061 3 O s 42 1.941650 2 N px
132 1.693850 6 N s 159 -1.456297 7 N s
41 -1.334686 2 N s 252 -1.268210 11 N py
199 1.239766 9 C pz 162 -1.002153 7 N pz
Vector 59 Occ=0.000000D+00 E=-1.137811D-01
MO Center= -5.0D-01, 9.9D-02, 3.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.728115 11 N s 196 -2.339543 9 C s
14 -2.247798 1 O s 43 -2.222930 2 N py
107 2.172002 5 C py 267 2.156174 12 H s
176 -1.578860 8 H s 160 1.417861 7 N px
161 1.311617 7 N py 133 -1.113801 6 N px
Vector 60 Occ=0.000000D+00 E=-1.093651D-01
MO Center= 2.7D-01, 6.4D-01, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.370115 9 C s 108 6.501017 5 C pz
105 -6.243157 5 C s 199 4.248575 9 C pz
132 4.195711 6 N s 41 -3.931067 2 N s
159 -3.763150 7 N s 106 -3.206158 5 C px
198 -1.988495 9 C py 107 -1.871083 5 C py
Vector 61 Occ=0.000000D+00 E=-1.021244D-01
MO Center= 3.6D-01, 1.8D+00, -1.4D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.796298 5 C s 159 6.766039 7 N s
132 -6.236421 6 N s 196 -6.209364 9 C s
108 -4.206334 5 C pz 199 -3.676220 9 C pz
106 2.372668 5 C px 176 -2.347616 8 H s
107 1.783193 5 C py 135 1.787034 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.010667D-01
MO Center= -7.0D-04, -7.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.384637 9 C s 107 -4.270214 5 C py
43 4.067369 2 N py 14 3.144641 1 O s
41 -3.081523 2 N s 267 -2.535111 12 H s
108 2.337952 5 C pz 132 -2.177731 6 N s
42 -2.010879 2 N px 134 2.018025 6 N py
Vector 63 Occ=0.000000D+00 E=-9.247108D-02
MO Center= -3.0D-01, -5.5D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.090983 5 C s 196 -7.531678 9 C s
159 -4.551929 7 N s 132 3.444518 6 N s
135 -3.113538 6 N pz 107 2.600896 5 C py
250 -2.475654 11 N s 199 -2.374256 9 C pz
160 2.204370 7 N px 176 2.112406 8 H s
Vector 64 Occ=0.000000D+00 E=-8.338411D-02
MO Center= -1.7D-01, -1.5D-01, 1.2D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.811436 9 C s 108 6.735724 5 C pz
41 -5.997792 2 N s 107 -5.044832 5 C py
105 -4.802565 5 C s 44 -3.294736 2 N pz
250 -3.262100 11 N s 159 -3.241648 7 N s
68 3.090564 3 O s 199 2.919259 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.071065D-02
MO Center= 2.2D-02, -4.3D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.802044 5 C px 68 -2.776492 3 O s
14 2.636765 1 O s 42 -2.454079 2 N px
133 -2.083746 6 N px 251 -2.027470 11 N px
132 -1.998194 6 N s 43 1.887764 2 N py
108 1.770983 5 C pz 69 -1.171177 3 O px
Vector 66 Occ=0.000000D+00 E=-6.468067D-02
MO Center= -3.6D-02, -8.2D-01, -6.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.891129 7 N s 41 5.446660 2 N s
105 -5.457096 5 C s 43 -3.575232 2 N py
276 -2.071997 13 H s 14 -2.052955 1 O s
134 -1.935639 6 N py 44 -1.896489 2 N pz
250 1.863876 11 N s 16 -1.812209 1 O py
Vector 67 Occ=0.000000D+00 E=-5.426444D-02
MO Center= 3.4D-01, 2.2D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.300748 7 N s 132 -7.552804 6 N s
105 -7.370105 5 C s 41 4.508292 2 N s
107 -3.672212 5 C py 162 3.050255 7 N pz
43 2.913262 2 N py 250 2.859338 11 N s
135 2.379795 6 N pz 101 -2.231544 5 C s
Vector 68 Occ=0.000000D+00 E=-5.237230D-02
MO Center= 4.9D-02, -4.3D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.668660 9 C s 250 -5.331755 11 N s
41 -4.765521 2 N s 132 -3.663411 6 N s
108 2.377515 5 C pz 101 2.128251 5 C s
267 -2.083851 12 H s 199 1.970793 9 C pz
252 -1.939266 11 N py 106 -1.884185 5 C px
Vector 69 Occ=0.000000D+00 E=-4.880016D-02
MO Center= -1.2D-01, -7.8D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.303614 9 C s 107 2.926507 5 C py
250 -2.502147 11 N s 42 2.447791 2 N px
253 2.442143 11 N pz 43 -2.294086 2 N py
132 -1.998330 6 N s 252 -1.987892 11 N py
108 -1.937865 5 C pz 15 -1.911939 1 O px
Vector 70 Occ=0.000000D+00 E=-3.899685D-02
MO Center= -4.6D-02, -6.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
276 -2.926495 13 H s 42 2.873552 2 N px
15 -2.511087 1 O px 267 2.381143 12 H s
161 -2.309773 7 N py 198 2.212315 9 C py
43 -2.129376 2 N py 105 -1.820691 5 C s
41 1.710300 2 N s 175 1.693068 8 H s
Vector 71 Occ=0.000000D+00 E=-3.671740D-02
MO Center= 3.4D-01, -1.1D-01, -7.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.204898 5 C s 196 -13.671178 9 C s
159 7.642339 7 N s 41 -7.209742 2 N s
108 -5.371529 5 C pz 253 -5.391826 11 N pz
198 3.379608 9 C py 251 3.370767 11 N px
199 -3.223956 9 C pz 134 -3.087233 6 N py
Vector 72 Occ=0.000000D+00 E=-2.951462D-02
MO Center= -2.9D-01, -9.9D-01, 9.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.919310 7 N s 132 9.349081 6 N s
250 6.462811 11 N s 41 -6.122043 2 N s
44 5.202229 2 N pz 14 3.508745 1 O s
135 -3.501300 6 N pz 105 2.502599 5 C s
43 2.362863 2 N py 162 -2.078082 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.084115D-02
MO Center= 1.2D-01, 1.7D-01, -3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 18.940042 2 N s 105 -5.981608 5 C s
107 5.361887 5 C py 132 -4.921676 6 N s
108 -4.797781 5 C pz 252 -4.477807 11 N py
198 4.118456 9 C py 159 -3.996201 7 N s
44 -3.340538 2 N pz 43 2.892109 2 N py
Vector 74 Occ=0.000000D+00 E=-1.564035D-02
MO Center= -7.6D-01, -2.6D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.979108 2 N s 250 -9.483089 11 N s
108 -9.005231 5 C pz 196 -7.754889 9 C s
132 -6.780656 6 N s 105 5.865327 5 C s
159 5.615191 7 N s 106 5.280823 5 C px
135 4.442231 6 N pz 162 3.688851 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.673367D-03
MO Center= 1.9D-01, 3.5D-01, -3.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.434386 11 N s 132 -10.490893 6 N s
108 6.946998 5 C pz 105 -6.456308 5 C s
162 5.445095 7 N pz 196 5.037860 9 C s
159 4.530091 7 N s 198 4.243887 9 C py
41 -4.207359 2 N s 161 -3.943687 7 N py
Vector 76 Occ=0.000000D+00 E= 1.138379D-02
MO Center= -2.3D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.518439 2 N py 107 -8.305995 5 C py
14 7.934817 1 O s 159 7.344873 7 N s
68 -6.684908 3 O s 42 -6.410590 2 N px
250 -5.811375 11 N s 44 4.725783 2 N pz
106 4.155486 5 C px 41 -3.442586 2 N s
Vector 77 Occ=0.000000D+00 E= 1.801345D-02
MO Center= -5.5D-02, 3.6D-01, 6.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.120971 6 N s 41 -10.703939 2 N s
159 -6.491571 7 N s 196 5.769970 9 C s
105 -5.391912 5 C s 107 -5.248057 5 C py
84 4.198986 4 H s 71 -3.766618 3 O pz
42 2.341919 2 N px 133 2.199563 6 N px
Vector 78 Occ=0.000000D+00 E= 3.031496D-02
MO Center= -1.0D-01, 5.0D-01, -7.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.618711 6 N s 196 22.310667 9 C s
159 -19.709016 7 N s 108 16.677750 5 C pz
41 -16.286425 2 N s 105 -16.034205 5 C s
107 -7.734626 5 C py 135 -7.090946 6 N pz
106 -5.936127 5 C px 250 5.061662 11 N s
Vector 79 Occ=0.000000D+00 E= 3.674868D-02
MO Center= 6.7D-01, 6.3D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.782556 7 N s 132 9.473962 6 N s
106 -4.156984 5 C px 41 -3.696215 2 N s
196 2.868399 9 C s 135 -2.383657 6 N pz
162 -2.346235 7 N pz 197 2.356606 9 C px
199 2.311354 9 C pz 224 -2.184134 10 O px
Vector 80 Occ=0.000000D+00 E= 4.075978D-02
MO Center= 9.9D-02, 3.7D-01, -2.5D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.407039 6 N py 43 5.094994 2 N py
266 4.699345 12 H s 252 4.424569 11 N py
250 -3.182172 11 N s 14 3.162635 1 O s
107 -3.162975 5 C py 105 2.766615 5 C s
192 -2.356057 9 C s 161 -2.306502 7 N py
Vector 81 Occ=0.000000D+00 E= 5.701898D-02
MO Center= 2.2D-02, -2.6D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.042206 7 N s 132 29.110146 6 N s
41 22.054740 2 N s 108 -8.822219 5 C pz
135 -8.730161 6 N pz 196 -8.586775 9 C s
14 -8.033545 1 O s 162 -7.999011 7 N pz
68 -5.918774 3 O s 44 5.569880 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.526661D-02
MO Center= 6.5D-01, 9.1D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.634262 2 N s 223 -7.705353 10 O s
196 -5.014029 9 C s 105 4.851187 5 C s
134 4.869534 6 N py 162 -4.696399 7 N pz
43 4.481147 2 N py 68 -4.136221 3 O s
108 -3.607894 5 C pz 160 3.479997 7 N px
Vector 83 Occ=0.000000D+00 E= 8.259034D-02
MO Center= 2.2D-01, 1.0D+00, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.570369 7 N s 132 -17.873985 6 N s
161 -13.978308 7 N py 250 -10.482458 11 N s
252 -8.392097 11 N py 43 6.979889 2 N py
162 4.933627 7 N pz 175 4.933636 8 H s
107 -4.773764 5 C py 44 -4.746962 2 N pz
Vector 84 Occ=0.000000D+00 E= 8.794517D-02
MO Center= 1.1D+00, 8.9D-01, -2.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -49.827452 7 N s 132 46.221150 6 N s
135 -14.913981 6 N pz 105 -14.502976 5 C s
162 -13.870332 7 N pz 196 12.956144 9 C s
134 10.009524 6 N py 160 8.031755 7 N px
199 7.551328 9 C pz 41 7.424294 2 N s
Vector 85 Occ=0.000000D+00 E= 8.842324D-02
MO Center= 7.6D-01, 3.4D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 30.653909 5 C s 196 -30.688186 9 C s
108 -15.188762 5 C pz 159 -14.272437 7 N s
199 -10.835434 9 C pz 14 10.005973 1 O s
106 9.149084 5 C px 42 -7.660828 2 N px
132 7.216302 6 N s 43 6.668019 2 N py
Vector 86 Occ=0.000000D+00 E= 9.418789D-02
MO Center= 5.6D-01, 9.5D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.906547 7 N s 252 -6.439173 11 N py
105 5.690865 5 C s 266 -4.975553 12 H s
132 -4.566238 6 N s 198 -4.264447 9 C py
196 -4.155433 9 C s 250 -3.318704 11 N s
14 3.254167 1 O s 107 3.248287 5 C py
Vector 87 Occ=0.000000D+00 E= 1.147014D-01
MO Center= 1.7D-01, 2.8D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.120608 7 N s 132 -12.835604 6 N s
68 -6.354705 3 O s 196 -4.539475 9 C s
135 4.441646 6 N pz 162 3.814145 7 N pz
105 3.679865 5 C s 44 3.422606 2 N pz
134 -3.216021 6 N py 108 -2.781587 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.191745D-01
MO Center= -3.1D-01, -1.1D+00, 9.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.028772 2 N s 159 19.368961 7 N s
132 -18.815330 6 N s 196 -14.618372 9 C s
68 -14.514780 3 O s 14 -14.297930 1 O s
108 -10.584026 5 C pz 105 8.496029 5 C s
44 7.459053 2 N pz 107 7.037505 5 C py
Vector 89 Occ=0.000000D+00 E= 1.537823D-01
MO Center= 6.0D-02, -7.9D-03, -3.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.663940 1 O s 159 -10.538768 7 N s
196 9.090915 9 C s 68 -8.112633 3 O s
132 7.785683 6 N s 43 6.553118 2 N py
105 -6.459907 5 C s 223 -6.373130 10 O s
108 4.686610 5 C pz 42 -4.592291 2 N px
Vector 90 Occ=0.000000D+00 E= 1.717017D-01
MO Center= -3.4D-01, -9.5D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.938147 7 N s 132 -38.546528 6 N s
68 -15.343767 3 O s 135 12.868733 6 N pz
196 -12.400786 9 C s 14 11.008567 1 O s
105 9.470013 5 C s 162 9.036805 7 N pz
43 8.205919 2 N py 108 -6.553870 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.062144D-01
MO Center= -5.7D-01, -1.0D+00, 1.7D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.699867 7 N s 132 13.103442 6 N s
14 -7.110770 1 O s 43 -6.376497 2 N py
68 5.941454 3 O s 42 4.595100 2 N px
135 -4.444269 6 N pz 162 -3.576871 7 N pz
276 -3.520962 13 H s 105 -3.138595 5 C s
Vector 92 Occ=0.000000D+00 E= 2.164209D-01
MO Center= -5.3D-01, -1.3D+00, 1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.381628 7 N s 41 12.539262 2 N s
132 -12.292848 6 N s 196 -7.617408 9 C s
14 -6.674244 1 O s 43 -6.449819 2 N py
108 -6.389243 5 C pz 135 5.991446 6 N pz
44 5.380730 2 N pz 134 -5.358186 6 N py
Vector 93 Occ=0.000000D+00 E= 2.415150D-01
MO Center= -8.7D-02, -6.1D-02, 3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.231516 6 N s 159 -15.465114 7 N s
68 10.999798 3 O s 14 -8.604393 1 O s
42 6.811730 2 N px 41 -6.463185 2 N s
43 -6.392530 2 N py 196 5.988256 9 C s
105 -5.812853 5 C s 108 5.660200 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.510738D-01
MO Center= 7.9D-02, -7.0D-01, -9.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.622539 11 N s 105 -7.311604 5 C s
14 5.938893 1 O s 252 -5.748128 11 N py
196 5.569824 9 C s 266 -5.585134 12 H s
159 -5.163834 7 N s 253 4.838295 11 N pz
103 4.692329 5 C py 68 -4.278270 3 O s
Vector 95 Occ=0.000000D+00 E= 2.692575D-01
MO Center= 6.2D-02, 5.8D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.740316 6 N s 159 -11.344215 7 N s
250 7.743077 11 N s 135 -6.215619 6 N pz
14 6.136183 1 O s 41 -5.482304 2 N s
42 -5.078667 2 N px 175 -4.683169 8 H s
162 -4.100703 7 N pz 44 3.920041 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.735824D-01
MO Center= 4.0D-01, 3.1D-02, -6.4D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.041007 5 C s 196 2.963743 9 C s
276 -2.815707 13 H s 84 -2.435228 4 H s
253 2.416946 11 N pz 108 2.258749 5 C pz
175 -1.851842 8 H s 71 1.786453 3 O pz
198 -1.737662 9 C py 161 1.685803 7 N py
Vector 97 Occ=0.000000D+00 E= 2.759354D-01
MO Center= -4.7D-02, 1.8D-01, -2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.463329 3 O s 250 -4.065120 11 N s
14 -3.524888 1 O s 42 2.935450 2 N px
101 2.664017 5 C s 43 -2.649861 2 N py
266 2.171218 12 H s 159 -1.751808 7 N s
105 1.568085 5 C s 196 1.313819 9 C s
Vector 98 Occ=0.000000D+00 E= 2.856071D-01
MO Center= 4.1D-01, 4.6D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.482277 11 N s 161 -7.625715 7 N py
175 7.368523 8 H s 266 -6.447405 12 H s
105 -5.780907 5 C s 159 -5.560379 7 N s
104 3.661306 5 C pz 246 3.416687 11 N s
108 3.344829 5 C pz 252 -3.321803 11 N py
Vector 99 Occ=0.000000D+00 E= 2.998960D-01
MO Center= 3.6D-01, -1.6D-01, -4.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.985810 1 O s 43 5.133126 2 N py
42 -5.068242 2 N px 68 -4.888193 3 O s
105 4.706834 5 C s 196 -3.790299 9 C s
175 -2.712735 8 H s 44 2.656530 2 N pz
161 2.300725 7 N py 106 2.211876 5 C px
Vector 100 Occ=0.000000D+00 E= 3.177834D-01
MO Center= 1.6D-01, 8.9D-02, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.411656 2 N s 101 -5.965275 5 C s
104 -5.553566 5 C pz 159 -4.674095 7 N s
266 -4.545791 12 H s 108 -4.172559 5 C pz
252 -3.989547 11 N py 37 3.786048 2 N s
192 3.552523 9 C s 251 3.443157 11 N px
Vector 101 Occ=0.000000D+00 E= 3.289649D-01
MO Center= 2.0D-01, 2.6D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.061388 7 N s 105 -8.123749 5 C s
132 -5.673824 6 N s 196 5.374841 9 C s
135 4.771709 6 N pz 250 -4.511533 11 N s
134 -3.468245 6 N py 107 -3.310685 5 C py
198 -2.878314 9 C py 128 2.377188 6 N s
Vector 102 Occ=0.000000D+00 E= 3.396221D-01
MO Center= 2.3D-01, 1.4D+00, -9.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.866320 7 N s 41 1.679525 2 N s
162 1.589031 7 N pz 134 -1.210403 6 N py
266 -1.043450 12 H s 252 -0.962554 11 N py
160 0.884543 7 N px 128 0.845187 6 N s
104 -0.824617 5 C pz 84 -0.808284 4 H s
Vector 103 Occ=0.000000D+00 E= 3.549771D-01
MO Center= -4.9D-03, -1.5D-02, 8.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.785976 5 C s 159 -6.730846 7 N s
250 6.477316 11 N s 194 5.159148 9 C py
132 4.027284 6 N s 68 -3.774941 3 O s
103 -3.415641 5 C py 37 -3.130311 2 N s
42 -2.995657 2 N px 40 2.963271 2 N pz
Vector 104 Occ=0.000000D+00 E= 3.653564D-01
MO Center= -1.4D-01, -2.4D-01, 4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.652583 1 O s 41 -6.705030 2 N s
43 5.916866 2 N py 250 5.819050 11 N s
105 -3.866253 5 C s 195 -3.845471 9 C pz
107 -3.378497 5 C py 132 -3.305709 6 N s
252 3.249062 11 N py 223 -2.846359 10 O s
Vector 105 Occ=0.000000D+00 E= 3.744381D-01
MO Center= 1.1D-02, 1.4D-01, -3.4D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.887381 2 N s 196 -7.897703 9 C s
68 -6.635614 3 O s 14 -5.985169 1 O s
104 5.095790 5 C pz 192 4.718721 9 C s
105 4.542111 5 C s 108 -4.198690 5 C pz
102 -3.280493 5 C px 159 3.155651 7 N s
Vector 106 Occ=0.000000D+00 E= 3.816800D-01
MO Center= -1.5D-01, 5.3D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.706260 5 C s 105 4.411187 5 C s
68 -3.659634 3 O s 103 -3.643937 5 C py
250 -3.519487 11 N s 107 -3.350758 5 C py
162 3.105043 7 N pz 44 2.919533 2 N pz
128 2.891334 6 N s 253 -2.506042 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.163115D-01
MO Center= 4.9D-02, -7.5D-02, -5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.182068 5 C s 196 -13.079463 9 C s
101 10.867157 5 C s 108 -9.581737 5 C pz
250 -7.726632 11 N s 132 -6.872787 6 N s
223 5.889754 10 O s 44 5.855767 2 N pz
14 5.354300 1 O s 106 4.977663 5 C px
Vector 108 Occ=0.000000D+00 E= 4.204965D-01
MO Center= 1.1D-01, 2.1D-01, -6.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.702856 2 N s 105 -3.754994 5 C s
161 -2.730165 7 N py 250 -2.512088 11 N s
104 -2.458937 5 C pz 175 2.425302 8 H s
252 -2.423324 11 N py 155 2.267252 7 N s
160 2.041838 7 N px 196 2.020388 9 C s
Vector 109 Occ=0.000000D+00 E= 4.343346D-01
MO Center= -7.3D-02, 2.2D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.693178 2 N s 252 -7.181897 11 N py
161 -6.430608 7 N py 101 6.049923 5 C s
134 5.504326 6 N py 250 -5.164301 11 N s
159 -5.109370 7 N s 175 4.892980 8 H s
68 -4.795091 3 O s 128 -4.805785 6 N s
Vector 110 Occ=0.000000D+00 E= 4.494461D-01
MO Center= -1.5D-01, 6.4D-01, 1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.168623 2 N py 41 5.138895 2 N s
159 -4.654415 7 N s 135 -3.794373 6 N pz
42 -3.313415 2 N px 101 -3.171380 5 C s
68 -3.110531 3 O s 134 3.069783 6 N py
192 -2.618385 9 C s 132 2.597123 6 N s
Vector 111 Occ=0.000000D+00 E= 4.591466D-01
MO Center= -2.2D-01, -1.0D-01, 1.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.274871 9 C s 223 -5.763101 10 O s
192 5.038048 9 C s 105 -4.739873 5 C s
43 -4.235831 2 N py 108 3.904046 5 C pz
68 3.863411 3 O s 101 3.412770 5 C s
195 -3.424902 9 C pz 41 -3.305524 2 N s
Vector 112 Occ=0.000000D+00 E= 4.801451D-01
MO Center= 3.8D-01, -3.5D-01, -5.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.207919 9 C s 223 -6.494500 10 O s
101 6.197367 5 C s 196 5.980290 9 C s
250 -5.994213 11 N s 103 4.242651 5 C py
252 -3.714011 11 N py 132 -3.675759 6 N s
219 -3.576695 10 O s 248 -3.192535 11 N py
Vector 113 Occ=0.000000D+00 E= 4.851403D-01
MO Center= -3.5D-02, 1.2D-01, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.725216 2 N px 41 -1.709242 2 N s
253 1.570359 11 N pz 10 -1.334523 1 O s
132 1.337573 6 N s 252 -1.219392 11 N py
134 1.213232 6 N py 161 -1.205167 7 N py
133 1.176327 6 N px 156 1.158695 7 N px
Vector 114 Occ=0.000000D+00 E= 4.911990D-01
MO Center= 8.8D-02, -1.4D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.603082 6 N s 159 -20.417595 7 N s
41 -11.726135 2 N s 196 8.985201 9 C s
135 -8.463619 6 N pz 108 5.982158 5 C pz
103 -5.416223 5 C py 162 -5.269450 7 N pz
105 -4.255721 5 C s 134 3.891235 6 N py
Vector 115 Occ=0.000000D+00 E= 5.081555D-01
MO Center= -7.0D-01, -2.2D-01, 1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.910817 7 N s 132 -12.482386 6 N s
105 8.001753 5 C s 196 -5.562765 9 C s
101 4.959734 5 C s 41 -4.921073 2 N s
135 3.579708 6 N pz 161 -3.414842 7 N py
128 -3.319016 6 N s 68 -3.257424 3 O s
Vector 116 Occ=0.000000D+00 E= 5.195694D-01
MO Center= -1.6D-01, 8.3D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.330603 6 N s 159 -17.939280 7 N s
223 -7.593872 10 O s 162 -6.062921 7 N pz
135 -5.257587 6 N pz 105 -4.966557 5 C s
250 4.917951 11 N s 195 -4.798821 9 C pz
192 4.374406 9 C s 134 4.119755 6 N py
Vector 117 Occ=0.000000D+00 E= 5.326866D-01
MO Center= 3.6D-01, 2.8D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.543081 7 N s 132 -10.237276 6 N s
192 -8.416894 9 C s 41 -7.155153 2 N s
196 -7.166199 9 C s 250 7.149625 11 N s
161 -3.869210 7 N py 157 -3.794812 7 N py
105 3.741975 5 C s 195 -3.215105 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.503974D-01
MO Center= 3.0D-01, 2.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.620380 7 N s 132 -5.006724 6 N s
196 -1.925162 9 C s 223 1.925395 10 O s
192 -1.913979 9 C s 162 1.796288 7 N pz
135 1.751080 6 N pz 134 -1.612509 6 N py
102 -1.229295 5 C px 68 -1.147559 3 O s
Vector 119 Occ=0.000000D+00 E= 5.644965D-01
MO Center= -5.0D-02, -1.3D-01, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.880194 7 N s 132 -4.110205 6 N s
194 -2.258328 9 C py 196 -2.002633 9 C s
135 1.668832 6 N pz 248 1.578185 11 N py
249 1.522901 11 N pz 101 -1.419058 5 C s
156 1.403734 7 N px 67 1.378537 3 O pz
Vector 120 Occ=0.000000D+00 E= 5.906571D-01
MO Center= -3.4D-02, 5.5D-02, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.738845 7 N s 132 -11.289079 6 N s
41 -9.335079 2 N s 250 5.752248 11 N s
155 -5.227960 7 N s 162 3.736778 7 N pz
68 3.618147 3 O s 108 3.478534 5 C pz
246 -3.174845 11 N s 130 3.154523 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978979D-01
MO Center= -6.2D-01, -6.9D-01, 9.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.936319 7 N s 132 -4.370734 6 N s
37 -3.284886 2 N s 101 2.496737 5 C s
196 -1.973406 9 C s 155 -1.922929 7 N s
71 -1.530854 3 O pz 104 1.473676 5 C pz
246 -1.477744 11 N s 68 -1.444475 3 O s
Vector 122 Occ=0.000000D+00 E= 6.278195D-01
MO Center= 1.0D-01, -5.5D-01, 9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.589689 6 N s 159 -6.909340 7 N s
43 5.901198 2 N py 104 -5.361884 5 C pz
105 -5.267341 5 C s 196 5.201679 9 C s
14 5.085175 1 O s 250 -4.747816 11 N s
101 -3.932937 5 C s 135 -3.785458 6 N pz
Vector 123 Occ=0.000000D+00 E= 6.424761D-01
MO Center= 7.0D-02, 2.5D-01, -7.4D-04, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.207071 6 N s 161 -4.753041 7 N py
250 -4.439774 11 N s 155 -4.150195 7 N s
252 -4.022908 11 N py 175 3.526121 8 H s
266 -3.050771 12 H s 68 -2.851465 3 O s
64 -2.719701 3 O s 42 -2.458145 2 N px
Vector 124 Occ=0.000000D+00 E= 6.495028D-01
MO Center= -1.5D-01, 1.5D-01, 1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.933315 6 N s 159 -19.482920 7 N s
196 10.237804 9 C s 105 -8.674944 5 C s
192 6.288854 9 C s 246 -4.755949 11 N s
103 -4.587117 5 C py 108 4.510394 5 C pz
162 -4.308254 7 N pz 135 -4.248279 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805446D-01
MO Center= -3.4D-01, -7.3D-01, 7.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.733826 2 N s 68 4.236122 3 O s
132 -3.899295 6 N s 103 3.561485 5 C py
107 3.424488 5 C py 14 -3.071829 1 O s
38 2.989451 2 N px 67 -2.644392 3 O pz
40 -2.491237 2 N pz 11 -2.355397 1 O px
Vector 126 Occ=0.000000D+00 E= 6.905511D-01
MO Center= 4.5D-01, 1.3D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
195 3.703186 9 C pz 250 -3.639518 11 N s
196 3.430662 9 C s 155 -3.370344 7 N s
14 -3.207730 1 O s 252 -2.656676 11 N py
105 -2.556492 5 C s 192 2.537849 9 C s
132 2.290388 6 N s 223 2.199846 10 O s
Vector 127 Occ=0.000000D+00 E= 6.972963D-01
MO Center= -2.0D-01, -4.0D-01, 2.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.557183 1 O s 41 -5.301392 2 N s
132 4.642075 6 N s 195 -4.404671 9 C pz
223 -4.158249 10 O s 43 4.046240 2 N py
103 -3.772077 5 C py 39 3.644143 2 N py
107 -3.352511 5 C py 64 -2.912802 3 O s
Vector 128 Occ=0.000000D+00 E= 7.020819D-01
MO Center= 1.3D-01, -4.4D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -7.018255 11 N s 101 6.845312 5 C s
196 5.478511 9 C s 159 5.423984 7 N s
105 -4.053431 5 C s 132 -3.419271 6 N s
41 -3.096606 2 N s 108 2.702891 5 C pz
40 2.425185 2 N pz 175 -2.324939 8 H s
Vector 129 Occ=0.000000D+00 E= 7.184744D-01
MO Center= 1.6D-01, 4.5D-01, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.292220 7 N s 132 -12.378199 6 N s
196 -8.424310 9 C s 161 -7.041093 7 N py
101 5.920279 5 C s 105 5.927261 5 C s
250 -4.966934 11 N s 41 4.464831 2 N s
108 -4.327083 5 C pz 37 -4.049650 2 N s
Vector 130 Occ=0.000000D+00 E= 7.282484D-01
MO Center= -1.1D+00, -1.1D-01, 1.4D+00, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.493102 6 N s 41 5.140483 2 N s
108 -4.992950 5 C pz 196 -4.513514 9 C s
159 -4.427614 7 N s 250 -3.996846 11 N s
106 3.204181 5 C px 192 -3.044270 9 C s
103 -2.827514 5 C py 37 -2.801202 2 N s
Vector 131 Occ=0.000000D+00 E= 7.417289D-01
MO Center= -7.0D-02, -7.6D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -6.455861 9 C s 14 6.031662 1 O s
68 -4.714393 3 O s 192 -4.439013 9 C s
105 4.363175 5 C s 108 -3.616267 5 C pz
39 3.533691 2 N py 43 3.297722 2 N py
132 -3.266895 6 N s 41 2.845985 2 N s
Vector 132 Occ=0.000000D+00 E= 7.701078D-01
MO Center= -3.3D-01, -2.7D-01, 7.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.696710 7 N s 132 -11.219728 6 N s
101 7.209714 5 C s 135 5.699245 6 N pz
134 -4.425453 6 N py 68 -3.873313 3 O s
162 3.716743 7 N pz 38 -3.374958 2 N px
246 -3.205037 11 N s 40 2.499072 2 N pz
Vector 133 Occ=0.000000D+00 E= 7.867435D-01
MO Center= 2.0D-01, -9.0D-02, -1.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.020045 6 N s 159 -12.397113 7 N s
192 5.555266 9 C s 101 -4.204168 5 C s
68 4.045038 3 O s 14 -3.995495 1 O s
135 -3.766820 6 N pz 43 -2.940637 2 N py
162 -2.804415 7 N pz 38 2.383289 2 N px
Vector 134 Occ=0.000000D+00 E= 7.973046D-01
MO Center= -4.4D-01, -3.1D-01, 7.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.598876 6 N s 159 -10.090176 7 N s
101 6.378303 5 C s 44 4.664401 2 N pz
246 -4.667667 11 N s 68 -4.617292 3 O s
161 4.077574 7 N py 41 2.993340 2 N s
43 -2.932687 2 N py 42 -2.910502 2 N px
Vector 135 Occ=0.000000D+00 E= 8.114593D-01
MO Center= 7.9D-01, 4.3D-01, -1.7D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.861872 3 O s 132 3.500977 6 N s
159 -3.102577 7 N s 41 -2.836990 2 N s
42 2.405041 2 N px 37 -2.019901 2 N s
220 1.876149 10 O px 44 -1.790583 2 N pz
192 1.753032 9 C s 106 -1.672062 5 C px
Vector 136 Occ=0.000000D+00 E= 8.164482D-01
MO Center= 3.1D-01, 4.5D-02, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.898948 1 O s 37 -5.820733 2 N s
132 5.026754 6 N s 159 -4.732822 7 N s
41 -4.291210 2 N s 101 3.628953 5 C s
192 -3.491988 9 C s 103 -2.441778 5 C py
43 2.395526 2 N py 10 2.344218 1 O s
Vector 137 Occ=0.000000D+00 E= 8.239070D-01
MO Center= 1.2D+00, 5.8D-01, -2.3D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.944536 9 C s 105 8.475606 5 C s
196 -6.964779 9 C s 159 6.030605 7 N s
223 -5.952456 10 O s 132 -5.506630 6 N s
219 -5.029537 10 O s 199 -4.455263 9 C pz
104 -4.356749 5 C pz 108 -4.363618 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.451175D-01
MO Center= 7.7D-01, 4.3D-01, -1.5D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.172723 5 C s 246 -3.691138 11 N s
196 -3.155522 9 C s 101 3.072475 5 C s
198 2.777605 9 C py 103 -2.470153 5 C py
192 2.341193 9 C s 108 -2.168951 5 C pz
132 -2.043687 6 N s 221 1.915802 10 O py
Vector 139 Occ=0.000000D+00 E= 8.600021D-01
MO Center= 2.1D-01, 5.8D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.445465 7 N s 132 -2.240414 6 N s
14 -2.203581 1 O s 105 -1.762230 5 C s
196 1.638340 9 C s 43 -1.536383 2 N py
134 -1.503419 6 N py 135 1.367248 6 N pz
37 1.346237 2 N s 102 -1.195515 5 C px
Vector 140 Occ=0.000000D+00 E= 8.994649D-01
MO Center= 1.1D-01, 7.2D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.270858 6 N s 159 -11.805551 7 N s
105 -6.830497 5 C s 196 6.471658 9 C s
155 6.376530 7 N s 128 -5.813481 6 N s
103 5.711552 5 C py 250 5.737783 11 N s
41 -4.994315 2 N s 192 -4.798114 9 C s
Vector 141 Occ=0.000000D+00 E= 9.092725D-01
MO Center= -1.6D-01, -4.6D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.607033 7 N s 132 9.754382 6 N s
101 5.685937 5 C s 68 4.144380 3 O s
246 -3.916399 11 N s 135 -3.263156 6 N pz
37 -3.009376 2 N s 162 -2.361494 7 N pz
67 -2.123474 3 O pz 43 -1.945354 2 N py
Vector 142 Occ=0.000000D+00 E= 9.360572D-01
MO Center= -1.0D-02, -2.3D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.317110 5 C s 192 -5.908355 9 C s
104 -5.301638 5 C pz 249 -5.161870 11 N pz
128 -5.048232 6 N s 196 4.028053 9 C s
155 3.825409 7 N s 195 -3.643038 9 C pz
37 3.543282 2 N s 247 3.218759 11 N px
Vector 143 Occ=0.000000D+00 E= 9.571415D-01
MO Center= -2.8D-01, -6.9D-01, 4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.827567 7 N s 37 5.671818 2 N s
104 -5.208198 5 C pz 246 -4.448629 11 N s
132 4.364528 6 N s 250 -4.300305 11 N s
196 4.259420 9 C s 105 -3.802169 5 C s
41 3.197610 2 N s 192 2.878202 9 C s
Vector 144 Occ=0.000000D+00 E= 9.888586D-01
MO Center= -2.1D-01, -6.0D-01, 6.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.703773 7 N s 132 -4.809069 6 N s
246 4.391906 11 N s 192 -3.803180 9 C s
101 3.487365 5 C s 128 -3.450186 6 N s
250 3.130240 11 N s 155 2.542292 7 N s
104 2.337426 5 C pz 37 -2.221623 2 N s
Vector 145 Occ=0.000000D+00 E= 1.004904D+00
MO Center= 1.0D-01, -1.8D-01, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -9.104207 9 C s 101 8.991839 5 C s
159 8.943178 7 N s 132 -7.817345 6 N s
249 -6.103112 11 N pz 103 -3.681982 5 C py
128 3.666487 6 N s 105 3.523094 5 C s
41 -2.911666 2 N s 196 -2.847034 9 C s
Vector 146 Occ=0.000000D+00 E= 1.019848D+00
MO Center= 5.3D-02, 1.2D-01, -1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.754427 7 N s 132 -5.957596 6 N s
128 5.617517 6 N s 194 -4.610092 9 C py
158 -4.291899 7 N pz 161 -3.771346 7 N py
14 2.808031 1 O s 156 2.782981 7 N px
252 -2.788623 11 N py 37 -2.606788 2 N s
Vector 147 Occ=0.000000D+00 E= 1.036293D+00
MO Center= 2.0D-01, 1.8D-01, -3.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -2.428213 8 H s 161 2.210747 7 N py
252 2.088184 11 N py 266 2.005178 12 H s
192 -1.864021 9 C s 159 1.783569 7 N s
68 -1.575030 3 O s 42 -1.475896 2 N px
250 1.441578 11 N s 44 1.418965 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.054590D+00
MO Center= 2.1D-01, 7.0D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.283846 6 N s 158 -5.471753 7 N pz
41 -3.968191 2 N s 192 -3.922495 9 C s
159 3.538668 7 N s 156 3.426612 7 N px
68 3.085532 3 O s 266 3.071163 12 H s
194 -3.032095 9 C py 252 2.660435 11 N py
Vector 149 Occ=0.000000D+00 E= 1.073263D+00
MO Center= 3.3D-01, -2.8D-01, -4.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.316374 11 N s 246 6.235898 11 N s
194 4.562909 9 C py 266 -4.094744 12 H s
101 2.954820 5 C s 192 -2.783670 9 C s
253 -2.726945 11 N pz 175 2.708054 8 H s
37 -2.467868 2 N s 155 -2.470694 7 N s
Vector 150 Occ=0.000000D+00 E= 1.084488D+00
MO Center= 1.3D-02, 7.8D-02, 8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.785686 5 C s 159 5.039487 7 N s
155 3.704692 7 N s 128 -3.543677 6 N s
132 -3.313688 6 N s 246 -2.945663 11 N s
249 -2.628483 11 N pz 158 2.600769 7 N pz
41 -2.586646 2 N s 250 -2.583711 11 N s
Vector 151 Occ=0.000000D+00 E= 1.130603D+00
MO Center= -2.0D-01, -3.4D-01, 5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.894885 9 C s 41 4.429350 2 N s
248 -4.026654 11 N py 68 -3.448111 3 O s
103 3.433133 5 C py 155 3.311222 7 N s
249 2.975772 11 N pz 194 -2.834277 9 C py
39 -2.786409 2 N py 101 -2.694304 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169312D+00
MO Center= 2.3D-01, 5.2D-01, -5.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.781060 6 N s 159 -5.352939 7 N s
41 -5.138624 2 N s 14 4.612903 1 O s
101 3.782636 5 C s 175 -3.591883 8 H s
103 -3.165974 5 C py 219 -2.807885 10 O s
43 2.767110 2 N py 249 -2.738782 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.176845D+00
MO Center= 1.4D-01, 5.9D-01, -4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.536774 2 N s 14 -1.972667 1 O s
132 1.964952 6 N s 68 -1.800911 3 O s
44 1.511372 2 N pz 159 -1.277986 7 N s
249 -1.151344 11 N pz 175 -1.109113 8 H s
103 -1.079798 5 C py 161 1.044732 7 N py
Vector 154 Occ=0.000000D+00 E= 1.231995D+00
MO Center= -4.9D-01, -2.4D-01, 7.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.625300 3 O s 41 -8.604748 2 N s
132 4.984611 6 N s 159 -3.970744 7 N s
64 -3.373607 3 O s 42 2.924259 2 N px
248 -2.919580 11 N py 250 -2.687327 11 N s
194 -2.622973 9 C py 44 -2.372945 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242533D+00
MO Center= 4.6D-02, -3.5D-01, 2.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.726616 2 N s 14 -9.259841 1 O s
10 3.379635 1 O s 43 -3.202004 2 N py
132 -2.678673 6 N s 108 -2.631430 5 C pz
159 2.502400 7 N s 196 -2.307466 9 C s
68 -2.223165 3 O s 107 2.146050 5 C py
Vector 156 Occ=0.000000D+00 E= 1.268458D+00
MO Center= 2.5D-01, 3.9D-01, -5.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.937381 2 N s 14 -4.277675 1 O s
157 -3.284453 7 N py 161 -3.272631 7 N py
159 3.198140 7 N s 250 -3.169669 11 N s
192 -3.013744 9 C s 10 2.940971 1 O s
132 -2.907898 6 N s 196 -2.860467 9 C s
Vector 157 Occ=0.000000D+00 E= 1.279325D+00
MO Center= -4.8D-02, -2.0D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.319811 1 O s 192 -7.138491 9 C s
43 6.795849 2 N py 68 -6.167504 3 O s
41 -5.047879 2 N s 101 -4.869909 5 C s
155 4.306903 7 N s 42 -4.163437 2 N px
157 -3.668608 7 N py 248 3.212534 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308044D+00
MO Center= 1.8D-01, 6.9D-01, -6.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.786628 9 C s 159 5.633776 7 N s
105 4.752682 5 C s 132 -4.552877 6 N s
175 -3.551479 8 H s 157 3.268408 7 N py
161 3.185405 7 N py 103 2.969473 5 C py
135 2.912539 6 N pz 108 -2.852387 5 C pz
Vector 159 Occ=0.000000D+00 E= 1.318181D+00
MO Center= -1.3D-01, -5.7D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.632688 9 C s 246 -4.335295 11 N s
68 -3.600291 3 O s 37 3.173432 2 N s
41 3.007454 2 N s 248 -3.016309 11 N py
219 -2.749404 10 O s 250 -2.236158 11 N s
252 -1.830475 11 N py 39 -1.780116 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324818D+00
MO Center= -3.3D-01, -4.0D-01, 6.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.923919 2 N s 68 -7.818931 3 O s
192 5.201467 9 C s 132 -3.851747 6 N s
219 -3.727172 10 O s 159 3.540835 7 N s
104 -3.013522 5 C pz 252 -2.574709 11 N py
64 2.542802 3 O s 108 -2.468293 5 C pz
Vector 161 Occ=0.000000D+00 E= 1.358486D+00
MO Center= 1.2D-01, 1.2D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.854366 2 N s 101 -7.170242 5 C s
192 6.931156 9 C s 104 -5.733123 5 C pz
103 5.158410 5 C py 219 -5.056181 10 O s
40 -4.538862 2 N pz 41 3.456630 2 N s
105 -3.197686 5 C s 195 -2.713022 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.367189D+00
MO Center= -1.5D-01, -4.7D-01, 4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.473731 2 N s 101 -8.539091 5 C s
104 -8.267566 5 C pz 68 5.465047 3 O s
39 5.140514 2 N py 105 -5.152829 5 C s
102 4.496257 5 C px 196 4.380402 9 C s
159 -3.960387 7 N s 40 -3.781030 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.392318D+00
MO Center= 3.1D-01, 1.3D-01, -6.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.616456 6 N s 68 7.284515 3 O s
219 -6.801656 10 O s 14 -6.597113 1 O s
159 -6.361426 7 N s 195 -5.897025 9 C pz
43 -5.463192 2 N py 192 5.314775 9 C s
128 -4.747427 6 N s 223 -4.556072 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395235D+00
MO Center= 3.5D-02, 2.0D-02, -9.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.847169 5 C s 128 -5.298842 6 N s
14 4.280251 1 O s 68 -3.622816 3 O s
248 -3.178039 11 N py 246 -3.059349 11 N s
249 -2.994800 11 N pz 266 -2.942208 12 H s
252 -2.835417 11 N py 105 2.776170 5 C s
Vector 165 Occ=0.000000D+00 E= 1.443195D+00
MO Center= -2.3D-01, -6.8D-01, 6.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.907281 5 C s 246 -5.892208 11 N s
103 -4.733650 5 C py 249 -3.534799 11 N pz
40 3.509133 2 N pz 250 -3.310800 11 N s
38 -3.102191 2 N px 37 -2.996388 2 N s
102 2.786018 5 C px 104 -2.631804 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.474385D+00
MO Center= -3.2D-01, -6.4D-02, 5.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.401118 5 C s 128 -7.681051 6 N s
37 -6.189131 2 N s 155 4.055579 7 N s
41 -3.343763 2 N s 131 2.877112 6 N pz
132 -2.844023 6 N s 40 2.441987 2 N pz
161 -2.141037 7 N py 252 -2.062122 11 N py
Vector 167 Occ=0.000000D+00 E= 1.503354D+00
MO Center= 3.8D-01, 5.9D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.406354 6 N s 101 -5.217087 5 C s
155 -4.288877 7 N s 105 -3.292375 5 C s
246 -3.279858 11 N s 196 3.167455 9 C s
37 2.837681 2 N s 132 2.714206 6 N s
41 -2.560589 2 N s 219 -2.544647 10 O s
Vector 168 Occ=0.000000D+00 E= 1.542422D+00
MO Center= 2.0D-01, -1.8D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.513213 5 C s 37 6.447641 2 N s
41 5.629936 2 N s 265 -4.207469 12 H s
250 -3.930040 11 N s 246 3.853580 11 N s
155 3.736315 7 N s 159 -3.396352 7 N s
195 3.393934 9 C pz 248 -3.388552 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603876D+00
MO Center= -1.3D-01, 8.9D-02, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.355775 5 C s 246 -7.477291 11 N s
192 6.226879 9 C s 132 -5.562088 6 N s
128 -5.152020 6 N s 159 4.972377 7 N s
103 3.510834 5 C py 130 3.246947 6 N py
248 -3.022832 11 N py 37 -2.692881 2 N s
Vector 170 Occ=0.000000D+00 E= 1.619662D+00
MO Center= -3.5D-01, -3.2D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.062028 6 N s 128 5.117363 6 N s
159 -4.813655 7 N s 103 -4.504058 5 C py
246 -4.405352 11 N s 130 -2.787139 6 N py
192 2.687644 9 C s 37 -2.647089 2 N s
195 2.480455 9 C pz 14 -2.044263 1 O s
Vector 171 Occ=0.000000D+00 E= 1.627672D+00
MO Center= 5.3D-01, 4.7D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.983601 7 N s 192 -11.333619 9 C s
246 10.624812 11 N s 128 -7.585041 6 N s
195 -6.648869 9 C pz 132 -5.212107 6 N s
103 4.989960 5 C py 250 4.699909 11 N s
101 -4.244565 5 C s 193 3.751388 9 C px
Vector 172 Occ=0.000000D+00 E= 1.657759D+00
MO Center= 1.9D-01, -2.4D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.166972 11 N s 159 7.287292 7 N s
132 -6.980548 6 N s 192 -4.649673 9 C s
155 -4.234967 7 N s 101 -3.946025 5 C s
105 -3.067753 5 C s 161 -3.036117 7 N py
265 -2.778261 12 H s 162 2.563946 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694891D+00
MO Center= -2.7D-01, 2.9D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.317503 7 N s 132 -15.426484 6 N s
155 -11.872552 7 N s 128 10.895347 6 N s
196 -5.775549 9 C s 135 5.494108 6 N pz
246 5.202854 11 N s 131 -4.979325 6 N pz
158 -4.511094 7 N pz 105 4.249085 5 C s
Vector 174 Occ=0.000000D+00 E= 1.737934D+00
MO Center= -1.7D-01, 6.0D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.634945 11 N s 174 4.086190 8 H s
195 -3.189783 9 C pz 155 -3.117316 7 N s
157 -3.089646 7 N py 161 -3.080211 7 N py
101 -2.898648 5 C s 132 2.858796 6 N s
196 -2.802345 9 C s 192 -2.674717 9 C s
Vector 175 Occ=0.000000D+00 E= 1.763387D+00
MO Center= 7.1D-02, -2.9D-01, 6.7D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.734412 2 N s 101 -2.672598 5 C s
64 -1.991174 3 O s 250 -1.919834 11 N s
192 1.649023 9 C s 44 -1.528720 2 N pz
104 -1.484713 5 C pz 39 1.407294 2 N py
65 -1.131049 3 O px 196 1.118164 9 C s
Vector 176 Occ=0.000000D+00 E= 1.787822D+00
MO Center= 5.2D-01, -3.6D-02, -7.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.987665 13 H s 10 2.793562 1 O s
192 -2.599119 9 C s 101 2.136373 5 C s
37 -2.102073 2 N s 155 1.975900 7 N s
11 -1.629995 1 O px 207 -1.543300 9 C d 0
128 -1.256283 6 N s 250 1.205173 11 N s
Vector 177 Occ=0.000000D+00 E= 1.802891D+00
MO Center= -1.4D-01, -3.4D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.399640 6 N s 159 6.238581 7 N s
155 -5.195988 7 N s 132 -4.305554 6 N s
275 3.552353 13 H s 131 -3.088055 6 N pz
68 -2.907079 3 O s 37 -2.864152 2 N s
64 2.666051 3 O s 104 2.607075 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.867542D+00
MO Center= -5.1D-02, 1.9D-01, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.890278 6 N s 41 -4.517360 2 N s
250 4.228183 11 N s 83 4.120814 4 H s
159 -4.067246 7 N s 64 -4.011517 3 O s
108 3.673317 5 C pz 195 -3.621400 9 C pz
219 -3.512007 10 O s 105 -3.416139 5 C s
Vector 179 Occ=0.000000D+00 E= 1.908311D+00
MO Center= -1.7D-01, -2.8D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.547538 5 C s 250 -4.931433 11 N s
37 -4.632446 2 N s 159 4.060052 7 N s
265 -4.076766 12 H s 10 3.715080 1 O s
103 -3.699005 5 C py 105 3.675225 5 C s
40 2.962237 2 N pz 275 -2.731687 13 H s
Vector 180 Occ=0.000000D+00 E= 1.953639D+00
MO Center= -4.0D-01, -7.6D-01, 9.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.396447 6 N s 83 -3.882887 4 H s
275 -3.818811 13 H s 10 3.701852 1 O s
64 3.064859 3 O s 101 -3.002331 5 C s
155 -2.478126 7 N s 104 2.269648 5 C pz
67 2.136707 3 O pz 265 2.089965 12 H s
Vector 181 Occ=0.000000D+00 E= 2.006201D+00
MO Center= -2.5D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.953510 1 O s 39 5.598268 2 N py
37 -3.495559 2 N s 41 3.155433 2 N s
12 3.062205 1 O py 38 -2.882938 2 N px
103 -2.877541 5 C py 128 2.567406 6 N s
64 -2.471102 3 O s 246 -2.114064 11 N s
Vector 182 Occ=0.000000D+00 E= 2.044803D+00
MO Center= -1.0D+00, -5.6D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.302338 3 O s 37 -6.981446 2 N s
41 6.854211 2 N s 38 3.660354 2 N px
40 -3.593013 2 N pz 65 3.399878 3 O px
196 -2.474629 9 C s 246 2.449223 11 N s
103 2.312626 5 C py 108 -2.225401 5 C pz
Vector 183 Occ=0.000000D+00 E= 2.147628D+00
MO Center= -3.0D-01, -1.0D+00, 8.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.784246 2 N s 37 -4.191301 2 N s
68 -3.223654 3 O s 196 -3.129484 9 C s
108 -2.690402 5 C pz 159 -2.249574 7 N s
10 2.210675 1 O s 12 2.205730 1 O py
83 2.078837 4 H s 132 1.920076 6 N s
Vector 184 Occ=0.000000D+00 E= 2.171271D+00
MO Center= 3.8D-01, 4.4D-01, -8.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.805281 2 N s 132 -2.036211 6 N s
206 -1.818763 9 C d -1 174 -1.618083 8 H s
249 1.619123 11 N pz 115 -1.584805 5 C d -1
221 -1.561308 10 O py 14 -1.550942 1 O s
107 1.556106 5 C py 196 -1.406335 9 C s
Vector 185 Occ=0.000000D+00 E= 2.209007D+00
MO Center= -7.9D-02, -4.6D-01, 3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.503394 6 N s 159 -3.071000 7 N s
196 2.199769 9 C s 10 2.031866 1 O s
105 -1.851568 5 C s 118 1.768602 5 C d 2
246 -1.773467 11 N s 64 -1.665663 3 O s
116 1.592172 5 C d 0 155 1.587307 7 N s
Vector 186 Occ=0.000000D+00 E= 2.279313D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.775112 10 O s 192 9.409091 9 C s
195 -5.027134 9 C pz 159 -4.901886 7 N s
222 -4.689796 10 O pz 223 -4.664363 10 O s
132 4.223828 6 N s 104 -3.476945 5 C pz
128 -3.144538 6 N s 155 2.950914 7 N s
Vector 187 Occ=0.000000D+00 E= 2.321281D+00
MO Center= -3.8D-01, -9.7D-01, 9.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.120144 1 O s 43 2.835425 2 N py
192 -2.487710 9 C s 68 -2.036312 3 O s
219 1.707580 10 O s 41 -1.591096 2 N s
67 1.460676 3 O pz 107 -1.388528 5 C py
44 1.356313 2 N pz 10 -1.190795 1 O s
Vector 188 Occ=0.000000D+00 E= 2.391243D+00
MO Center= 5.5D-01, 3.4D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.432879 9 C px 192 1.208632 9 C s
41 1.158368 2 N s 14 -1.091216 1 O s
43 -0.978006 2 N py 185 -0.947645 9 C px
276 -0.842219 13 H s 42 0.781855 2 N px
68 0.700010 3 O s 191 0.695451 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.441177D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.275390 2 N s 68 -3.470993 3 O s
14 -2.966043 1 O s 37 1.996697 2 N s
101 -2.003436 5 C s 83 1.865389 4 H s
108 -1.764407 5 C pz 107 1.669256 5 C py
44 1.640059 2 N pz 275 1.623096 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481747D+00
MO Center= -6.4D-02, -2.1D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.049308 3 O s 42 1.942720 2 N px
14 -1.766255 1 O s 159 1.499291 7 N s
43 -1.456690 2 N py 132 -1.356887 6 N s
98 1.136276 5 C px 250 -1.108875 11 N s
265 -1.045677 12 H s 246 0.800795 11 N s
Vector 191 Occ=0.000000D+00 E= 2.602664D+00
MO Center= 3.8D-01, 6.4D-01, -8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.733408 7 N s 132 4.345727 6 N s
265 4.353103 12 H s 248 4.131606 11 N py
105 -3.843279 5 C s 101 -3.769516 5 C s
174 -3.774854 8 H s 157 3.535841 7 N py
250 2.752359 11 N s 196 2.147611 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776751D+00
MO Center= 2.8D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.490412 7 N s 132 -7.507550 6 N s
250 6.673882 11 N s 192 -6.040896 9 C s
246 4.987197 11 N s 174 4.484792 8 H s
41 -4.272749 2 N s 157 -4.241254 7 N py
248 3.439020 11 N py 101 -3.119149 5 C s
Vector 193 Occ=0.000000D+00 E= 2.833366D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.940976 7 N s 132 0.916164 6 N s
250 -0.811982 11 N s 128 0.777416 6 N s
200 -0.680333 9 C d -2 41 0.667412 2 N s
275 -0.499400 13 H s 109 0.493025 5 C d -2
195 0.442732 9 C pz 205 0.433516 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.858236D+00
MO Center= 2.9D-01, 1.6D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.480902 11 N s 132 -1.241467 6 N s
41 1.078595 2 N s 64 1.032997 3 O s
159 1.010769 7 N s 192 -0.950171 9 C s
103 0.899421 5 C py 10 -0.666588 1 O s
38 0.667954 2 N px 102 -0.651718 5 C px
Vector 195 Occ=0.000000D+00 E= 2.877231D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.986711 11 N s 246 -2.999190 11 N s
159 -2.865306 7 N s 192 2.655249 9 C s
128 -2.397752 6 N s 132 2.360398 6 N s
105 -2.344446 5 C s 155 2.317265 7 N s
219 -2.087348 10 O s 196 1.878250 9 C s
Vector 196 Occ=0.000000D+00 E= 2.913009D+00
MO Center= 3.0D-01, 9.8D-02, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.217223 7 N s 101 0.986540 5 C s
132 -0.864661 6 N s 192 -0.800729 9 C s
41 -0.678472 2 N s 250 -0.612757 11 N s
135 0.590974 6 N pz 105 0.570705 5 C s
83 0.557250 4 H s 200 -0.555073 9 C d -2
Vector 197 Occ=0.000000D+00 E= 2.943776D+00
MO Center= 3.2D-01, -1.1D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.462883 5 C s 128 -2.627469 6 N s
37 -2.355053 2 N s 41 2.253556 2 N s
246 -2.077458 11 N s 155 1.956265 7 N s
132 -1.481069 6 N s 190 -1.410294 9 C py
223 -1.330562 10 O s 250 1.333204 11 N s
Vector 198 Occ=0.000000D+00 E= 3.003433D+00
MO Center= 3.2D-01, 5.5D-01, -7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.624880 7 N s 128 4.360311 6 N s
103 -2.922752 5 C py 37 -2.064002 2 N s
130 -1.882812 6 N py 250 -1.852323 11 N s
249 -1.824352 11 N pz 99 -1.733944 5 C py
190 1.685012 9 C py 41 1.595713 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009422D+00
MO Center= 4.8D-01, 4.3D-01, -9.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.206402 7 N s 128 -1.533628 6 N s
103 0.988647 5 C py 190 -0.924224 9 C py
249 0.825149 11 N pz 37 0.800330 2 N s
41 -0.762801 2 N s 130 0.733903 6 N py
207 0.646642 9 C d 0 99 0.625924 5 C py
Vector 200 Occ=0.000000D+00 E= 3.084346D+00
MO Center= 5.1D-01, 4.2D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.004136 7 N s 250 -2.078688 11 N s
101 2.033897 5 C s 157 -1.779398 7 N py
206 -1.623767 9 C d -1 194 -1.599833 9 C py
132 -1.543855 6 N s 161 -1.310422 7 N py
198 -1.198625 9 C py 174 1.152726 8 H s
Vector 201 Occ=0.000000D+00 E= 3.117267D+00
MO Center= 4.6D-01, 2.2D-02, -7.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.240475 9 C s 132 -2.835655 6 N s
128 -2.678069 6 N s 265 -2.252401 12 H s
37 2.175137 2 N s 103 2.169961 5 C py
248 -2.061670 11 N py 159 1.988456 7 N s
99 1.751472 5 C py 250 -1.556934 11 N s
Vector 202 Occ=0.000000D+00 E= 3.135022D+00
MO Center= 1.6D-01, 4.5D-02, -2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.535239 5 C s 159 -3.202379 7 N s
192 -3.151892 9 C s 249 -3.149040 11 N pz
104 -2.361327 5 C pz 41 -2.174631 2 N s
132 1.965541 6 N s 246 -1.821363 11 N s
196 1.769624 9 C s 247 1.753685 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183702D+00
MO Center= 8.3D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.894857 7 N px 148 -0.738923 7 N px
159 -0.731283 7 N s 154 0.579136 7 N pz
132 0.523250 6 N s 250 0.517867 11 N s
177 0.499959 8 H px 14 -0.497080 1 O s
105 -0.495687 5 C s 125 0.497355 6 N px
Vector 204 Occ=0.000000D+00 E= 3.225340D+00
MO Center= -4.4D-06, 8.6D-02, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.073451 11 N s 250 2.826699 11 N s
104 2.538717 5 C pz 248 2.472806 11 N py
37 -2.447508 2 N s 101 -2.408151 5 C s
265 2.005002 12 H s 40 1.904117 2 N pz
249 1.863197 11 N pz 159 -1.760997 7 N s
Vector 205 Occ=0.000000D+00 E= 3.234707D+00
MO Center= -6.1D-03, 1.6D-02, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.135399 2 N s 250 -4.295312 11 N s
132 -3.982099 6 N s 248 -4.000966 11 N py
155 -2.633456 7 N s 196 -2.562020 9 C s
105 2.347707 5 C s 265 -2.357444 12 H s
161 -2.317028 7 N py 159 2.292508 7 N s
Vector 206 Occ=0.000000D+00 E= 3.301256D+00
MO Center= 3.9D-01, 1.6D-01, -7.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.485968 11 N s 219 -3.920965 10 O s
37 -3.647952 2 N s 195 -2.983928 9 C pz
248 2.911141 11 N py 191 -2.546526 9 C pz
104 2.072466 5 C pz 100 1.810587 5 C pz
155 1.644771 7 N s 194 1.564950 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332043D+00
MO Center= 6.8D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.774348 11 N px 268 0.693652 12 H px
41 -0.683721 2 N s 239 -0.637120 11 N px
38 -0.612291 2 N px 132 0.611892 6 N s
250 0.513291 11 N s 245 0.491918 11 N pz
248 0.483976 11 N py 103 -0.420932 5 C py
Vector 208 Occ=0.000000D+00 E= 3.397553D+00
MO Center= -4.9D-01, -8.1D-01, 1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.098831 2 N s 14 -1.284523 1 O s
38 1.161661 2 N px 132 1.138691 6 N s
101 -1.099785 5 C s 159 -1.048725 7 N s
246 0.995480 11 N s 34 -0.970964 2 N px
105 -0.930316 5 C s 43 -0.912403 2 N py
Vector 209 Occ=0.000000D+00 E= 3.423853D+00
MO Center= -4.7D-01, -1.8D-01, 8.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.483674 2 N s 246 2.570732 11 N s
159 -2.425502 7 N s 132 2.081502 6 N s
101 -2.001689 5 C s 223 -1.114758 10 O s
195 -1.105766 9 C pz 135 -1.021658 6 N pz
68 -0.916699 3 O s 250 0.916422 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433323D+00
MO Center= -2.9D-01, 6.0D-01, 2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.168067 2 N s 246 1.442180 11 N s
159 -1.239340 7 N s 132 1.089815 6 N s
101 -1.003101 5 C s 108 -0.841281 5 C pz
196 -0.820833 9 C s 125 0.801796 6 N px
68 -0.724354 3 O s 14 -0.675811 1 O s
Vector 211 Occ=0.000000D+00 E= 3.465585D+00
MO Center= -6.3D-01, -5.6D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.682781 7 N s 132 -2.952659 6 N s
135 1.897141 6 N pz 101 1.687860 5 C s
39 -1.385661 2 N py 134 -1.378189 6 N py
43 -1.100114 2 N py 252 1.081671 11 N py
246 1.071355 11 N s 265 -1.035415 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500557D+00
MO Center= 9.6D-02, 3.0D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.159533 6 N s 159 -4.222918 7 N s
192 1.703303 9 C s 175 -1.521363 8 H s
161 1.502955 7 N py 162 -1.507162 7 N pz
219 -1.295333 10 O s 266 1.292600 12 H s
196 1.196117 9 C s 135 -1.116799 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.536808D+00
MO Center= -6.7D-01, -5.1D-01, 1.7D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.879669 7 N s 132 -1.309697 6 N s
41 -1.239068 2 N s 250 -0.941569 11 N s
266 0.919433 12 H s 44 -0.896663 2 N pz
104 0.892668 5 C pz 86 -0.881020 4 H px
249 0.848056 11 N pz 37 -0.816727 2 N s
Vector 214 Occ=0.000000D+00 E= 3.565556D+00
MO Center= -5.2D-03, -2.2D-02, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.605101 7 N s 132 -3.110814 6 N s
192 -1.385585 9 C s 104 1.196754 5 C pz
249 1.198245 11 N pz 68 -1.154685 3 O s
247 -1.146877 11 N px 266 1.104582 12 H s
219 0.991923 10 O s 135 0.986063 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575107D+00
MO Center= -1.2D-01, 8.2D-03, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.231377 6 N s 159 -2.178874 7 N s
249 -1.128474 11 N pz 192 1.100180 9 C s
68 0.815034 3 O s 246 -0.781063 11 N s
266 -0.744523 12 H s 219 -0.738648 10 O s
102 0.714870 5 C px 101 0.695670 5 C s
Vector 216 Occ=0.000000D+00 E= 3.629890D+00
MO Center= 6.6D-01, -4.0D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.118317 11 N px 249 0.851677 11 N pz
243 -0.837300 11 N px 159 0.762119 7 N s
268 0.731298 12 H px 132 -0.716772 6 N s
41 0.659622 2 N s 239 0.645229 11 N px
102 -0.542275 5 C px 271 -0.531067 12 H px
Vector 217 Occ=0.000000D+00 E= 3.636947D+00
MO Center= -3.1D-01, -3.7D-01, 6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.906264 2 N s 132 3.136400 6 N s
101 -2.946860 5 C s 159 -2.950175 7 N s
105 -2.733536 5 C s 155 2.475134 7 N s
41 2.272442 2 N s 196 2.166462 9 C s
104 -1.987034 5 C pz 192 1.854804 9 C s
Vector 218 Occ=0.000000D+00 E= 3.697924D+00
MO Center= -8.1D-02, -2.9D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.689225 5 C s 37 -2.720520 2 N s
159 2.243471 7 N s 155 -1.968622 7 N s
192 1.936710 9 C s 104 1.623548 5 C pz
105 1.611792 5 C s 266 -1.592718 12 H s
158 -1.494777 7 N pz 115 -1.483477 5 C d -1
Vector 219 Occ=0.000000D+00 E= 3.721272D+00
MO Center= -2.9D-01, -1.4D+00, 8.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.370305 5 C s 155 -2.045210 7 N s
159 1.712995 7 N s 276 -1.569351 13 H s
246 -1.521520 11 N s 41 -1.407224 2 N s
132 -1.404481 6 N s 266 -1.399498 12 H s
14 1.354133 1 O s 128 1.234743 6 N s
Vector 220 Occ=0.000000D+00 E= 3.732031D+00
MO Center= -4.0D-01, 4.0D-01, 6.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.707556 2 N s 246 -2.220526 11 N s
192 2.098332 9 C s 196 1.729151 9 C s
159 -1.688601 7 N s 105 -1.646744 5 C s
14 -1.556878 1 O s 104 -1.462425 5 C pz
84 1.355462 4 H s 101 -1.296507 5 C s
Vector 221 Occ=0.000000D+00 E= 3.744502D+00
MO Center= -5.3D-01, -5.9D-01, 1.3D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.838485 6 N s 246 -2.769815 11 N s
192 2.542894 9 C s 155 -2.515917 7 N s
159 -2.393637 7 N s 128 1.757132 6 N s
84 -1.698142 4 H s 104 -1.519440 5 C pz
103 -1.400992 5 C py 157 1.334983 7 N py
Vector 222 Occ=0.000000D+00 E= 3.836381D+00
MO Center= 4.5D-01, 5.2D-01, -9.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.614220 9 C s 101 2.887036 5 C s
248 -2.842186 11 N py 246 -2.726944 11 N s
128 -1.855816 6 N s 157 1.855532 7 N py
196 1.773570 9 C s 252 -1.767718 11 N py
195 1.707536 9 C pz 266 -1.627679 12 H s
Vector 223 Occ=0.000000D+00 E= 3.849807D+00
MO Center= 3.8D-01, -2.1D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.800834 7 N s 132 5.502798 6 N s
101 -4.370779 5 C s 105 -2.821031 5 C s
249 2.776987 11 N pz 196 2.191166 9 C s
250 2.118156 11 N s 135 -1.861201 6 N pz
158 -1.812493 7 N pz 194 -1.775466 9 C py
Vector 224 Occ=0.000000D+00 E= 3.913825D+00
MO Center= -4.3D-01, -4.3D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.833772 6 N s 159 -4.078695 7 N s
246 -2.279389 11 N s 250 -2.061062 11 N s
192 1.877112 9 C s 196 1.688624 9 C s
128 1.624468 6 N s 10 -1.516160 1 O s
155 -1.503942 7 N s 35 -1.451386 2 N py
Vector 225 Occ=0.000000D+00 E= 4.086820D+00
MO Center= -2.8D-01, 1.9D-02, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.297460 6 N s 101 -2.393575 5 C s
159 2.271235 7 N s 155 -2.250825 7 N s
132 -1.484413 6 N s 158 -1.470747 7 N pz
246 -1.379213 11 N s 103 -1.292471 5 C py
41 1.242502 2 N s 131 -1.218962 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262847D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.667089 6 N s 159 5.048833 7 N s
155 -4.085041 7 N s 132 -3.968129 6 N s
37 -2.253579 2 N s 158 -2.025342 7 N pz
131 -1.670543 6 N pz 192 1.571889 9 C s
99 -1.492040 5 C py 41 1.435167 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316081D+00
MO Center= -1.7D-02, 1.4D+00, -5.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.657408 6 N s 155 1.608270 7 N s
159 -1.560633 7 N s 128 -1.492325 6 N s
192 -1.329932 9 C s 196 1.237576 9 C s
105 -1.155349 5 C s 219 0.936565 10 O s
174 -0.704702 8 H s 246 0.691999 11 N s
Vector 228 Occ=0.000000D+00 E= 4.324366D+00
MO Center= 2.5D-01, 1.2D+00, -8.5D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.086256 6 N s 159 -2.643735 7 N s
192 -2.338982 9 C s 196 1.970154 9 C s
105 -1.947259 5 C s 155 1.932362 7 N s
219 1.823210 10 O s 174 -1.399169 8 H s
128 -1.131970 6 N s 246 1.127581 11 N s
Vector 229 Occ=0.000000D+00 E= 4.361842D+00
MO Center= -1.2D-01, 4.4D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.804934 5 C s 37 -4.464665 2 N s
155 2.230749 7 N s 159 -1.970923 7 N s
103 -1.882080 5 C py 128 -1.657251 6 N s
40 1.474317 2 N pz 246 -1.475659 11 N s
158 1.434894 7 N pz 131 1.173293 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412492D+00
MO Center= -2.6D-01, 1.0D+00, 6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.570229 6 N d -2 163 0.458457 7 N d -2
140 -0.422771 6 N d 2 137 0.418420 6 N d -1
42 0.411091 2 N px 141 -0.391656 6 N d -2
47 0.318679 2 N d 0 275 -0.319850 13 H s
10 0.313761 1 O s 102 -0.307182 5 C px
Vector 231 Occ=0.000000D+00 E= 4.460598D+00
MO Center= 8.4D-02, -3.3D-01, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.591718 2 N py 256 0.580460 11 N d 0
67 0.547997 3 O pz 102 0.548678 5 C px
39 0.506604 2 N py 14 0.491550 1 O s
54 0.490684 2 N d 2 49 -0.479946 2 N d 2
10 0.474722 1 O s 38 -0.463070 2 N px
Vector 232 Occ=0.000000D+00 E= 4.482823D+00
MO Center= -2.1D-01, 1.0D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.678249 2 N s 101 -0.645396 5 C s
45 0.553523 2 N d -2 50 -0.520710 2 N d -2
64 0.510366 3 O s 46 0.364606 2 N d -1
40 -0.358343 2 N pz 159 -0.345689 7 N s
105 -0.329430 5 C s 136 0.323719 6 N d -2
Vector 233 Occ=0.000000D+00 E= 4.526072D+00
MO Center= -1.4D-01, 2.8D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.825697 5 C s 128 -4.725413 6 N s
103 1.820900 5 C py 155 1.821631 7 N s
246 -1.411392 11 N s 252 -1.234319 11 N py
130 1.063428 6 N py 196 0.981828 9 C s
131 0.959400 6 N pz 37 -0.921635 2 N s
Vector 234 Occ=0.000000D+00 E= 4.543590D+00
MO Center= -7.4D-02, 3.1D-01, 5.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.572420 5 C s 128 -1.163583 6 N s
246 -0.655636 11 N s 41 -0.604521 2 N s
129 -0.550158 6 N px 47 0.493781 2 N d 0
158 0.494350 7 N pz 170 0.488912 7 N d 0
155 0.483333 7 N s 138 -0.479987 6 N d 0
Vector 235 Occ=0.000000D+00 E= 4.572360D+00
MO Center= -9.8D-02, -1.0D+00, 7.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.145802 5 C s 37 -2.167833 2 N s
128 -2.163752 6 N s 246 -2.086203 11 N s
105 1.698597 5 C s 14 -1.226650 1 O s
9 -1.101658 1 O pz 192 1.030382 9 C s
250 -1.033665 11 N s 13 0.955670 1 O pz
Vector 236 Occ=0.000000D+00 E= 4.575764D+00
MO Center= -4.5D-02, 7.3D-01, -2.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.699152 5 C s 41 1.229809 2 N s
105 1.126197 5 C s 196 -1.124015 9 C s
68 -1.084460 3 O s 108 -0.838248 5 C pz
42 -0.800442 2 N px 128 -0.756260 6 N s
37 -0.733743 2 N s 44 0.648957 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.604516D+00
MO Center= -6.7D-01, -3.4D-01, 1.0D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.693475 5 C s 128 -2.896460 6 N s
105 2.643061 5 C s 196 -2.278512 9 C s
155 2.175481 7 N s 68 -1.677581 3 O s
159 -1.559646 7 N s 37 -1.542624 2 N s
108 -1.458894 5 C pz 42 -1.338626 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625622D+00
MO Center= 3.7D-01, 5.3D-01, -8.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.366986 6 N s 159 -2.965708 7 N s
155 2.796904 7 N s 246 -2.184959 11 N s
130 -1.599379 6 N py 134 1.573408 6 N py
135 -1.472958 6 N pz 131 1.422907 6 N pz
128 -1.332103 6 N s 158 1.302378 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.650950D+00
MO Center= 7.7D-01, 3.6D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.953220 10 O px 212 -0.764299 10 O px
220 -0.693876 10 O px 101 -0.574163 5 C s
218 0.564849 10 O pz 41 0.483880 2 N s
214 -0.455375 10 O pz 68 -0.437557 3 O s
43 0.426391 2 N py 222 -0.410110 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.676049D+00
MO Center= 3.0D-02, -1.1D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.647172 5 C s 246 -0.642096 11 N s
250 -0.567074 11 N s 105 0.551666 5 C s
108 -0.547639 5 C pz 141 0.523433 6 N d -2
52 -0.517801 2 N d 0 192 0.510343 9 C s
196 -0.504419 9 C s 114 0.475669 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.692021D+00
MO Center= -2.8D-01, 1.1D+00, 6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.204189 6 N s 159 -5.169707 7 N s
37 -2.048388 2 N s 155 -2.052288 7 N s
192 1.931410 9 C s 103 -1.614539 5 C py
130 -1.603406 6 N py 128 1.505875 6 N s
195 1.325352 9 C pz 162 -1.306443 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.734608D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.204118 5 C s 216 0.783389 10 O px
105 0.736113 5 C s 37 -0.678634 2 N s
132 -0.660239 6 N s 212 -0.611759 10 O px
159 0.583839 7 N s 128 -0.547230 6 N s
259 -0.516345 11 N d -2 116 -0.504002 5 C d 0
Vector 243 Occ=0.000000D+00 E= 4.770398D+00
MO Center= -4.2D-01, -5.7D-01, 8.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.110558 5 C s 246 -1.228128 11 N s
105 1.189279 5 C s 41 -1.054128 2 N s
159 1.039589 7 N s 104 -0.904465 5 C pz
132 -0.872492 6 N s 250 -0.687223 11 N s
44 0.666396 2 N pz 61 -0.617854 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806272D+00
MO Center= 1.6D-01, 9.8D-01, -6.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.463342 7 N s 132 2.408236 6 N s
105 -2.284112 5 C s 192 -1.904814 9 C s
159 -1.893073 7 N s 128 -1.840870 6 N s
104 -1.479977 5 C pz 37 1.314999 2 N s
196 1.320353 9 C s 250 1.281873 11 N s
Vector 245 Occ=0.000000D+00 E= 4.830306D+00
MO Center= 4.2D-01, -1.1D-01, -6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.665677 5 C s 41 -2.306820 2 N s
37 -1.894596 2 N s 128 -1.827134 6 N s
132 1.732478 6 N s 104 1.389820 5 C pz
155 1.317276 7 N s 40 1.287128 2 N pz
103 -1.147716 5 C py 260 1.007630 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.881835D+00
MO Center= 6.1D-01, -3.6D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.196424 5 C s 246 -1.471029 11 N s
41 -1.263341 2 N s 248 1.173381 11 N py
266 1.107232 12 H s 261 -0.994625 11 N d 0
37 -0.950028 2 N s 196 0.891405 9 C s
262 -0.855433 11 N d 1 195 -0.829084 9 C pz
Vector 247 Occ=0.000000D+00 E= 4.941618D+00
MO Center= -3.5D-01, 4.4D-01, 3.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.001039 2 N s 128 -1.921066 6 N s
159 -1.857265 7 N s 132 1.818768 6 N s
10 1.322456 1 O s 131 1.162578 6 N pz
104 -1.008405 5 C pz 103 0.955328 5 C py
39 0.949011 2 N py 135 -0.830393 6 N pz
Vector 248 Occ=0.000000D+00 E= 4.992419D+00
MO Center= -1.6D-01, 6.0D-01, 2.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.640500 6 N s 159 -3.569710 7 N s
246 2.198142 11 N s 155 1.979939 7 N s
158 1.968156 7 N pz 131 1.810145 6 N pz
130 -1.624541 6 N py 101 -1.555701 5 C s
194 1.403295 9 C py 64 -1.299726 3 O s
Vector 249 Occ=0.000000D+00 E= 4.993591D+00
MO Center= -3.3D-01, -8.8D-01, 8.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.701269 6 N s 155 -1.211457 7 N s
53 0.931237 2 N d 1 118 0.932733 5 C d 2
249 -0.908768 11 N pz 10 -0.899863 1 O s
159 -0.886948 7 N s 260 -0.889905 11 N d -1
103 -0.840949 5 C py 42 -0.815621 2 N px
Vector 250 Occ=0.000000D+00 E= 5.086332D+00
MO Center= 6.6D-02, 2.0D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.458160 5 C pz 265 2.272431 12 H s
155 -2.173084 7 N s 250 2.087426 11 N s
41 -2.064954 2 N s 37 -1.982120 2 N s
248 1.662455 11 N py 105 -1.631379 5 C s
108 1.441897 5 C pz 246 1.410661 11 N s
Vector 251 Occ=0.000000D+00 E= 5.136814D+00
MO Center= 4.8D-01, 5.0D-01, -9.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.622083 7 N s 132 -2.680521 6 N s
194 -1.739491 9 C py 157 -1.708161 7 N py
174 1.629265 8 H s 37 -1.492158 2 N s
206 -1.346313 9 C d -1 250 -1.309792 11 N s
245 1.262332 11 N pz 161 -1.240391 7 N py
Vector 252 Occ=0.000000D+00 E= 5.215361D+00
MO Center= -6.7D-01, -7.2D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.071784 3 O s 159 1.782687 7 N s
68 -1.663936 3 O s 132 -1.610735 6 N s
100 -1.114184 5 C pz 36 -1.079699 2 N pz
83 -1.020064 4 H s 61 0.904521 3 O px
265 -0.867863 12 H s 115 0.856470 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.331618D+00
MO Center= -3.4D-03, -2.8D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933570 9 C s 14 1.771168 1 O s
155 -1.676083 7 N s 68 -1.559458 3 O s
10 -1.541315 1 O s 174 1.123948 8 H s
101 1.099352 5 C s 196 1.069162 9 C s
37 -1.025925 2 N s 64 1.017006 3 O s
Vector 254 Occ=0.000000D+00 E= 5.418315D+00
MO Center= 1.0D-01, 4.1D-01, -3.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.892038 7 N s 265 2.775622 12 H s
174 -2.554062 8 H s 128 -2.352894 6 N s
250 2.360521 11 N s 249 1.533581 11 N pz
248 1.508868 11 N py 172 -1.435115 7 N d 2
14 1.418467 1 O s 101 -1.410624 5 C s
Vector 255 Occ=0.000000D+00 E= 5.557798D+00
MO Center= 2.2D-01, -4.6D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.019102 7 N s 132 4.595636 6 N s
246 -4.604525 11 N s 68 2.213988 3 O s
196 1.749027 9 C s 161 1.685964 7 N py
192 1.584977 9 C s 14 -1.454873 1 O s
128 1.339142 6 N s 64 -1.302813 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597056D+00
MO Center= -2.1D-01, 7.9D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.150152 6 N s 246 -1.885503 11 N s
159 -1.634722 7 N s 103 -1.528677 5 C py
132 1.151885 6 N s 14 -1.058280 1 O s
154 -1.062180 7 N pz 68 1.044443 3 O s
130 -1.005066 6 N py 127 -0.988386 6 N pz
Vector 257 Occ=0.000000D+00 E= 5.766963D+00
MO Center= 5.7D-01, 2.4D-01, -1.1D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.430597 7 N s 132 5.285030 6 N s
219 -4.878796 10 O s 192 3.752716 9 C s
196 3.095685 9 C s 41 -2.321257 2 N s
105 -2.286701 5 C s 191 -2.185343 9 C pz
195 -1.908908 9 C pz 108 1.707267 5 C pz
Vector 258 Occ=0.000000D+00 E= 5.821305D+00
MO Center= -6.9D-01, -6.4D-01, 1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 1.874640 10 O s 63 1.441871 3 O pz
192 -1.186471 9 C s 41 -1.100605 2 N s
34 -1.080246 2 N px 68 1.047438 3 O s
191 1.008703 9 C pz 36 0.984046 2 N pz
59 -0.849525 3 O pz 159 -0.826025 7 N s
Vector 259 Occ=0.000000D+00 E= 5.858555D+00
MO Center= 1.8D-01, -6.8D-01, 3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.373464 10 O s 159 2.537341 7 N s
192 -2.346082 9 C s 104 2.193330 5 C pz
132 -2.202220 6 N s 105 1.975931 5 C s
196 -1.875530 9 C s 37 -1.775088 2 N s
246 1.699182 11 N s 191 1.682854 9 C pz
Vector 260 Occ=0.000000D+00 E= 6.411313D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.856308 10 O d -2 228 0.556926 10 O d -1
231 -0.474859 10 O d 2 232 -0.457630 10 O d -2
233 -0.297216 10 O d -1 236 0.254362 10 O d 2
205 0.219114 9 C d -2 206 0.147084 9 C d -1
247 0.124124 11 N px 230 0.116808 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.451698D+00
MO Center= -8.8D-01, -1.0D+00, 1.7D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.841117 7 N s 40 0.734201 2 N pz
10 0.717301 1 O s 103 -0.713457 5 C py
39 0.660288 2 N py 37 -0.596336 2 N s
72 0.592454 3 O d -2 38 -0.587071 2 N px
73 0.542434 3 O d -1 128 0.537402 6 N s
Vector 262 Occ=0.000000D+00 E= 6.466725D+00
MO Center= 6.4D-01, -2.2D-01, -9.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.472380 5 C s 159 -1.208574 7 N s
196 1.198594 9 C s 132 1.092632 6 N s
41 -1.065256 2 N s 155 0.891294 7 N s
195 -0.845436 9 C pz 219 -0.828310 10 O s
128 -0.790253 6 N s 231 0.666851 10 O d 2
Vector 263 Occ=0.000000D+00 E= 6.477020D+00
MO Center= 3.6D-01, -7.9D-01, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.991044 5 C s 105 1.845083 5 C s
246 -1.415151 11 N s 196 -1.357673 9 C s
195 1.275606 9 C pz 219 1.183441 10 O s
37 -1.150937 2 N s 155 -0.912560 7 N s
250 -0.791077 11 N s 40 0.634377 2 N pz
Vector 264 Occ=0.000000D+00 E= 6.503711D+00
MO Center= -5.8D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -1.037482 11 N s 41 0.980360 2 N s
159 0.829606 7 N s 155 -0.743386 7 N s
19 -0.728751 1 O d -1 73 0.688821 3 O d -1
10 0.623185 1 O s 128 0.579801 6 N s
108 -0.558638 5 C pz 132 -0.539096 6 N s
Vector 265 Occ=0.000000D+00 E= 6.522860D+00
MO Center= -8.7D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.838891 5 C s 37 -1.653625 2 N s
41 -1.250135 2 N s 105 1.108714 5 C s
39 -0.741186 2 N py 196 -0.705462 9 C s
132 -0.682254 6 N s 159 0.653671 7 N s
76 -0.630586 3 O d 2 104 0.628730 5 C pz
Vector 266 Occ=0.000000D+00 E= 6.626477D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.580873 3 O s 159 -1.073344 7 N s
65 0.972412 3 O px 68 0.971797 3 O s
128 -0.970084 6 N s 246 0.900156 11 N s
103 0.825895 5 C py 83 -0.733913 4 H s
40 -0.711857 2 N pz 72 0.701458 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.677017D+00
MO Center= 1.3D+00, 8.0D-01, -2.5D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.865395 10 O d 0 234 -0.667258 10 O d 0
230 -0.555968 10 O d 1 220 -0.503722 10 O px
207 -0.492561 9 C d 0 231 -0.429396 10 O d 2
235 0.426855 10 O d 1 10 0.328926 1 O s
236 0.329223 10 O d 2 222 -0.298553 10 O pz
Vector 268 Occ=0.000000D+00 E= 6.695395D+00
MO Center= -5.3D-01, -1.4D+00, 1.4D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.797040 7 N s 10 1.788053 1 O s
39 1.391132 2 N py 41 1.338552 2 N s
14 1.259034 1 O s 101 -1.128251 5 C s
132 1.110938 6 N s 11 -1.103127 1 O px
104 -1.089581 5 C pz 275 -1.082649 13 H s
Vector 269 Occ=0.000000D+00 E= 6.763909D+00
MO Center= -1.3D+00, -6.0D-01, 2.0D+00, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.795017 3 O s 68 2.616123 3 O s
37 -1.850543 2 N s 159 -1.581151 7 N s
39 -1.495359 2 N py 38 1.352591 2 N px
14 -1.260417 1 O s 65 1.249401 3 O px
83 -1.175738 4 H s 40 -0.967340 2 N pz
Vector 270 Occ=0.000000D+00 E= 6.777666D+00
MO Center= -1.7D-01, -2.0D+00, 1.3D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.074179 2 N s 10 -2.320149 1 O s
14 -2.037754 1 O s 43 -1.167909 2 N py
192 1.051160 9 C s 132 0.989502 6 N s
68 0.980959 3 O s 196 0.979553 9 C s
103 0.934570 5 C py 39 -0.912138 2 N py
Vector 271 Occ=0.000000D+00 E= 6.853165D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.547723 9 C s 219 -2.573670 10 O s
132 2.378117 6 N s 159 -2.215305 7 N s
223 -1.706628 10 O s 222 -1.520169 10 O pz
196 1.217060 9 C s 250 -1.081621 11 N s
246 -1.045782 11 N s 230 0.877483 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898509D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.300864 9 C d -1 221 1.066492 10 O py
228 -0.966458 10 O d -1 233 0.944116 10 O d -1
246 0.839782 11 N s 248 0.827522 11 N py
192 -0.621799 9 C s 205 -0.617071 9 C d -2
157 0.511435 7 N py 209 0.506462 9 C d 2
Vector 273 Occ=0.000000D+00 E= 6.989790D+00
MO Center= -4.0D-01, -1.7D+00, 1.4D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.474504 1 O s 68 -2.358958 3 O s
275 1.766206 13 H s 12 1.669919 1 O py
43 1.587757 2 N py 39 1.260490 2 N py
159 1.219227 7 N s 67 1.208365 3 O pz
38 -1.191189 2 N px 132 -1.116265 6 N s
Vector 274 Occ=0.000000D+00 E= 7.032667D+00
MO Center= -1.1D+00, -9.1D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.832712 2 N s 83 -1.673128 4 H s
67 1.573340 3 O pz 159 1.546943 7 N s
132 -1.220805 6 N s 68 -1.124101 3 O s
12 -0.926433 1 O py 64 0.847666 3 O s
80 -0.772688 3 O d 1 91 0.773136 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352777D+01
MO Center= 9.7D-02, 1.5D-02, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.030789 5 C s 92 -1.835332 5 C s
101 -1.687404 5 C s 246 1.276523 11 N s
192 -1.189046 9 C s 37 1.060522 2 N s
184 0.988500 9 C s 183 -0.893442 9 C s
97 -0.872086 5 C s 219 0.862221 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372625D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.051380 9 C s 183 -1.839317 9 C s
219 1.735879 10 O s 192 -1.227462 9 C s
196 1.108120 9 C s 188 -1.063965 9 C s
105 -1.020814 5 C s 93 -0.999381 5 C s
195 0.941776 9 C pz 92 0.895700 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498794D+01
MO Center= -1.9D-01, 6.5D-01, 6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423601 5 C s 147 -1.393034 7 N s
146 1.310676 7 N s 29 -1.276935 2 N s
28 1.198872 2 N s 120 -1.159578 6 N s
119 1.091569 6 N s 128 -0.892265 6 N s
250 -0.857253 11 N s 192 0.820221 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517057D+01
MO Center= -2.4D-01, 1.4D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.723378 2 N s 28 1.609037 2 N s
147 1.381916 7 N s 146 -1.293113 7 N s
192 -0.616887 9 C s 250 0.612126 11 N s
104 0.550239 5 C pz 41 -0.541810 2 N s
33 0.504976 2 N s 37 -0.490216 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520598D+01
MO Center= 3.6D-02, 4.9D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.379039 6 N s 238 -1.350386 11 N s
119 1.289959 6 N s 237 1.265099 11 N s
147 0.969626 7 N s 146 -0.906543 7 N s
128 -0.866061 6 N s 29 0.785921 2 N s
103 0.767445 5 C py 28 -0.732999 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528644D+01
MO Center= 2.2D-01, 3.1D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.713777 11 N s 237 1.601601 11 N s
120 1.351687 6 N s 119 -1.261300 6 N s
246 -1.030794 11 N s 128 0.895030 6 N s
147 -0.686533 7 N s 195 0.650343 9 C pz
146 0.640344 7 N s 105 0.628971 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953025D+01
MO Center= -6.4D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.208046 2 N s 2 1.775904 1 O s
1 -1.698741 1 O s 56 1.533264 3 O s
55 -1.466904 3 O s 14 -1.097822 1 O s
68 -0.839808 3 O s 10 0.692899 1 O s
64 0.547253 3 O s 108 -0.537982 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956447D+01
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.765384 3 O s 55 1.687554 3 O s
2 1.539929 1 O s 1 -1.471780 1 O s
68 1.074864 3 O s 14 -0.907154 1 O s
64 -0.772373 3 O s 10 0.686192 1 O s
43 -0.647600 2 N py 132 0.650672 6 N s
Vector 283 Occ=0.000000D+00 E= 4.966953D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 3.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340617 10 O s 210 2.236025 10 O s
195 -0.747047 9 C pz 219 -0.704981 10 O s
128 -0.532832 6 N s 223 -0.443763 10 O s
215 0.423625 10 O s 155 0.403463 7 N s
193 0.395622 9 C px 105 -0.393090 5 C s
center of mass
--------------
x = 0.05915555 y = -0.01724267 z = -0.13463949
moments of inertia (a.u.)
------------------
1722.762198897866 -131.015014296397 530.194039050879
-131.015014296397 1362.393073786395 504.341144967757
530.194039050879 504.341144967757 982.620055540840
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.421375 -1.776124 -1.776124 3.130873
1 0 1 0 -0.499173 1.245779 1.245779 -2.990732
1 0 0 1 1.136341 3.884367 3.884367 -6.632392
2 2 0 0 -31.023099 -95.942113 -95.942113 160.861127
2 1 1 0 2.995015 -32.296500 -32.296500 67.588015
2 1 0 1 -6.821504 134.375395 134.375395 -275.572293
2 0 2 0 -10.225104 -188.039601 -188.039601 365.854098
2 0 1 1 -11.595730 126.768612 126.768612 -265.132955
2 0 0 2 -14.736443 -282.977899 -282.977899 551.219355
Line search:
step= 1.00 grad=-2.0D-04 hess= 1.6D-04 energy= -522.559349 mode=downhill
new step= 0.61 predicted energy= -522.559375
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 17
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05229327 -2.14285310 1.24901041
2 N 7.0000 -0.51094137 -0.88924321 1.19230417
3 O 8.0000 -1.43112164 -0.45021736 2.05096777
4 H 1.0000 -1.09668646 -0.56319970 2.97122327
5 C 6.0000 -0.07796560 -0.13236525 0.21394596
6 N 7.0000 -0.40037471 1.24889018 0.21431631
7 N 7.0000 0.08409707 1.69863838 -0.83328843
8 H 1.0000 -0.01883215 2.69865373 -1.07386572
9 C 6.0000 0.83846013 0.66013593 -1.67745406
10 O 8.0000 1.38609254 0.86459155 -2.68285608
11 N 7.0000 0.65363970 -0.46719725 -0.85876778
12 H 1.0000 1.04310158 -1.37897766 -1.09096693
13 H 1.0000 -0.76601817 -2.73183933 1.58701303
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2215444734
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2709224714 -2.8326113243 -6.5171326064
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3881.0
Time prior to 1st pass: 3881.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5590948281 -9.92D+02 2.38D-04 1.81D-03 3894.9
d= 0,ls=0.0,diis 2 -522.5593702338 -2.75D-04 3.33D-05 3.67D-05 3908.8
d= 0,ls=0.0,diis 3 -522.5593648423 5.39D-06 2.42D-05 8.68D-05 3922.1
d= 0,ls=0.0,diis 4 -522.5593737641 -8.92D-06 7.91D-06 8.66D-06 3935.5
d= 0,ls=0.0,diis 5 -522.5593745231 -7.59D-07 3.26D-06 3.10D-06 3949.2
Total DFT energy = -522.559374523125
One electron energy = -1615.677959573763
Coulomb energy = 688.997466540051
Exchange-Corr. energy = -65.100425962801
Nuclear repulsion energy = 469.221544473388
Numeric. integr. density = 65.999998242730
Total iterative time = 68.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962533D+01
MO Center= -5.2D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029995 1 O s 41 -0.027519 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961843D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032493 2 N s 68 0.029715 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953977D+01
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495146D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465554 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487707D+01
MO Center= 8.4D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485661D+01
MO Center= -4.0D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557322 6 N s 120 0.465695 6 N s
128 -0.031520 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480082D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557359 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075162D+01
MO Center= -7.8D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073561D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462868 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633629D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362975 2 N s 6 0.279700 1 O s
60 0.266217 3 O s 41 0.241453 2 N s
10 0.216821 1 O s 64 0.200561 3 O s
37 0.169939 2 N s 14 -0.158103 1 O s
68 -0.138513 3 O s 29 -0.130013 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568505D+00
MO Center= 1.6D-02, 1.0D+00, -4.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330703 7 N s 124 0.310680 6 N s
128 0.177595 6 N s 155 0.174832 7 N s
188 0.135146 9 C s 97 0.130244 5 C s
242 0.126116 11 N s 246 0.125250 11 N s
147 -0.119779 7 N s 120 -0.112828 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495829D+00
MO Center= -6.7D-01, -1.2D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.379164 3 O s 6 0.368538 1 O s
64 -0.321156 3 O s 10 0.311625 1 O s
68 0.174726 3 O s 14 -0.163457 1 O s
56 0.130868 3 O s 2 -0.127061 1 O s
35 -0.108967 2 N py 43 -0.104842 2 N py
Vector 13 Occ=2.000000D+00 E=-1.486827D+00
MO Center= 1.0D+00, 7.7D-01, -2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.458250 10 O s 219 0.317252 10 O s
188 0.262092 9 C s 211 -0.159257 10 O s
124 -0.119618 6 N s 218 0.103999 10 O pz
184 -0.099465 9 C s 210 -0.099642 10 O s
191 -0.091672 9 C pz 187 -0.086752 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402378D+00
MO Center= 3.1D-01, -5.9D-02, -4.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.379473 11 N s 246 0.252430 11 N s
97 0.240915 5 C s 151 -0.198584 7 N s
238 -0.138997 11 N s 6 -0.116588 1 O s
124 -0.108568 6 N s 10 -0.100326 1 O s
215 -0.096956 10 O s 93 -0.089995 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320216D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252808 2 N s 97 0.212814 5 C s
242 -0.213722 11 N s 37 0.209476 2 N s
60 -0.197014 3 O s 246 -0.180986 11 N s
64 -0.172838 3 O s 6 -0.168554 1 O s
41 -0.147388 2 N s 10 -0.136577 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214002D+00
MO Center= -6.9D-02, 8.3D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309092 7 N s 124 -0.267871 6 N s
155 0.268574 7 N s 128 -0.256256 6 N s
33 0.185714 2 N s 37 0.141178 2 N s
196 0.134706 9 C s 99 -0.130333 5 C py
41 -0.122249 2 N s 6 -0.119500 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110217D+00
MO Center= 2.7D-01, 4.5D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.358822 7 N s 132 -0.284530 6 N s
188 -0.218562 9 C s 196 -0.205875 9 C s
244 -0.152426 11 N py 242 0.151385 11 N s
154 0.144446 7 N pz 105 0.142433 5 C s
126 0.133992 6 N py 192 -0.129027 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085600D+00
MO Center= -2.7D-01, -2.4D-01, 5.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.234992 5 C s 33 -0.176298 2 N s
63 0.170982 3 O pz 37 -0.141026 2 N s
245 0.140956 11 N pz 60 0.136761 3 O s
64 0.127486 3 O s 101 0.116625 5 C s
36 -0.114943 2 N pz 59 0.115336 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.062042D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.242155 1 O py 35 -0.181194 2 N py
4 0.162120 1 O py 12 0.143301 1 O py
63 0.139130 3 O pz 34 0.135505 2 N px
31 -0.118576 2 N py 275 -0.118163 13 H s
153 -0.108745 7 N py 274 -0.106995 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023565D+00
MO Center= -3.2D-02, -3.9D-01, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.197039 11 N pz 100 0.195005 5 C pz
63 0.155189 3 O pz 188 0.152909 9 C s
34 0.148744 2 N px 96 0.132741 5 C pz
241 -0.132847 11 N pz 243 0.131528 11 N px
59 0.104433 3 O pz 249 -0.103054 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.808029D-01
MO Center= -1.9D-01, 4.9D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183092 7 N py 36 0.172677 2 N pz
99 0.167064 5 C py 127 0.165935 6 N pz
128 0.137312 6 N s 126 -0.133749 6 N py
174 0.131475 8 H s 149 0.126988 7 N py
154 -0.120788 7 N pz 32 0.116710 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.525203D-01
MO Center= -2.7D-01, -1.1D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158998 2 N py 98 0.149623 5 C px
125 0.135069 6 N px 36 0.131749 2 N pz
154 0.125210 7 N pz 61 0.118515 3 O px
31 0.104033 2 N py 40 0.098010 2 N pz
126 0.097324 6 N py 34 0.096684 2 N px
Vector 23 Occ=2.000000D+00 E=-9.425696D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258399 11 N py 153 0.198146 7 N py
190 -0.189457 9 C py 265 -0.187209 12 H s
240 0.175906 11 N py 159 0.140309 7 N s
149 0.132315 7 N py 264 -0.131726 12 H s
186 -0.129239 9 C py 248 0.114627 11 N py
Vector 24 Occ=2.000000D+00 E=-9.121445D-01
MO Center= -1.8D-01, 2.7D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185758 7 N px 61 -0.146505 3 O px
64 0.139193 3 O s 125 0.131109 6 N px
36 -0.128971 2 N pz 156 0.128671 7 N px
148 0.119971 7 N px 127 0.107755 6 N pz
189 0.106605 9 C px 35 -0.102473 2 N py
Vector 25 Occ=2.000000D+00 E=-8.826812D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.273304 1 O px 10 0.267876 1 O s
11 0.196596 1 O px 6 0.195094 1 O s
3 0.189472 1 O px 63 -0.176553 3 O pz
64 0.174801 3 O s 37 -0.149647 2 N s
60 0.143297 3 O s 275 -0.133214 13 H s
Vector 26 Occ=2.000000D+00 E=-8.548425D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432820 10 O s 215 0.294547 10 O s
218 -0.287148 10 O pz 188 -0.222768 9 C s
214 -0.207788 10 O pz 192 -0.184198 9 C s
216 0.168325 10 O px 191 0.164985 9 C pz
222 -0.148859 10 O pz 212 0.121273 10 O px
Vector 27 Occ=2.000000D+00 E=-8.191045D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185320 10 O px 189 0.180665 9 C px
125 -0.161672 6 N px 243 0.160586 11 N px
152 -0.152953 7 N px 220 0.141232 10 O px
212 0.124794 10 O px 247 0.124560 11 N px
185 0.122072 9 C px 129 -0.119602 6 N px
Vector 28 Occ=2.000000D+00 E=-8.017085D-01
MO Center= -4.8D-01, -7.3D-01, 9.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.218283 3 O px 9 0.211666 1 O pz
64 0.203285 3 O s 13 0.179737 1 O pz
65 -0.155977 3 O px 57 -0.151311 3 O px
5 0.145282 1 O pz 10 -0.142150 1 O s
34 0.130245 2 N px 60 0.114947 3 O s
Vector 29 Occ=2.000000D+00 E=-7.930375D-01
MO Center= -1.7D-01, 8.7D-01, -6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.370670 6 N s 124 0.215209 6 N s
126 0.180156 6 N py 127 0.167456 6 N pz
217 0.164829 10 O py 101 -0.150060 5 C s
125 -0.150728 6 N px 155 -0.140469 7 N s
130 0.128938 6 N py 221 0.123254 10 O py
Vector 30 Occ=2.000000D+00 E=-7.752754D-01
MO Center= 1.5D-01, -7.9D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273160 1 O pz 13 0.241336 1 O pz
5 0.187102 1 O pz 243 -0.148020 11 N px
98 -0.144202 5 C px 7 0.127723 1 O px
216 0.117014 10 O px 247 -0.110605 11 N px
102 -0.108723 5 C px 11 0.104513 1 O px
Vector 31 Occ=2.000000D+00 E=-7.683838D-01
MO Center= -8.1D-01, -3.9D-01, 1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.357785 3 O py 66 0.309911 3 O py
58 0.246146 3 O py 7 -0.142015 1 O px
105 -0.137193 5 C s 132 -0.130647 6 N s
128 -0.128874 6 N s 101 -0.122061 5 C s
159 0.116452 7 N s 11 -0.114065 1 O px
Vector 32 Occ=2.000000D+00 E=-7.038341D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354146 10 O py 221 0.286092 10 O py
213 0.243559 10 O py 128 -0.164409 6 N s
159 -0.163579 7 N s 41 0.146274 2 N s
216 -0.122477 10 O px 127 -0.116683 6 N pz
154 0.111715 7 N pz 220 -0.094968 10 O px
Vector 33 Occ=2.000000D+00 E=-6.798481D-01
MO Center= 7.2D-02, -5.3D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194457 11 N px 34 0.182646 2 N px
247 -0.171229 11 N px 9 -0.165694 1 O pz
13 -0.162283 1 O pz 38 0.162003 2 N px
216 0.148703 10 O px 239 -0.128938 11 N px
36 0.125648 2 N pz 245 -0.125257 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.647633D-01
MO Center= -1.2D-01, 6.5D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.243713 6 N px 125 0.238971 6 N px
156 -0.233685 7 N px 152 -0.223143 7 N px
34 -0.177187 2 N px 38 -0.168858 2 N px
121 0.157490 6 N px 148 -0.145569 7 N px
131 0.136282 6 N pz 158 -0.136297 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.086407D-01
MO Center= -5.9D-02, 2.2D-01, 5.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.414153 5 C px 98 0.304666 5 C px
129 -0.276888 6 N px 104 0.269946 5 C pz
125 -0.211997 6 N px 94 0.193070 5 C px
100 0.187872 5 C pz 156 0.180489 7 N px
38 -0.178003 2 N px 40 -0.177769 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.680832D-01
MO Center= 7.6D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.501991 9 C px 189 0.330599 9 C px
195 0.271281 9 C pz 247 -0.259384 11 N px
220 -0.249946 10 O px 102 0.220698 5 C px
216 -0.212372 10 O px 132 0.210914 6 N s
185 0.211221 9 C px 191 0.185808 9 C pz
Vector 37 Occ=0.000000D+00 E=-3.491000D-01
MO Center= -6.3D-01, -9.5D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.356316 2 N s 68 -0.726620 3 O s
37 0.626195 2 N s 64 -0.507562 3 O s
132 -0.432969 6 N s 84 0.404880 4 H s
10 -0.324092 1 O s 14 -0.315873 1 O s
60 -0.239987 3 O s 33 0.237360 2 N s
Vector 38 Occ=0.000000D+00 E=-3.424902D-01
MO Center= -3.9D-01, -8.9D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.580081 6 N s 14 0.547170 1 O s
276 -0.467095 13 H s 10 0.448243 1 O s
68 -0.442400 3 O s 246 0.381694 11 N s
159 0.345379 7 N s 128 -0.310488 6 N s
103 0.291728 5 C py 43 0.283302 2 N py
Vector 39 Occ=0.000000D+00 E=-3.231564D-01
MO Center= 2.9D-01, 1.7D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.850171 6 N s 196 -0.671022 9 C s
41 0.653758 2 N s 155 0.562515 7 N s
37 0.503027 2 N s 246 0.494540 11 N s
192 -0.484701 9 C s 162 -0.409463 7 N pz
266 -0.411368 12 H s 14 -0.365319 1 O s
Vector 40 Occ=0.000000D+00 E=-3.090749D-01
MO Center= -4.9D-01, -4.9D-01, 1.1D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.176288 2 N s 37 0.895958 2 N s
105 -0.751397 5 C s 159 -0.744615 7 N s
175 0.481191 8 H s 84 -0.371888 4 H s
33 0.356377 2 N s 155 -0.345419 7 N s
276 -0.332640 13 H s 250 -0.315915 11 N s
Vector 41 Occ=0.000000D+00 E=-2.901431D-01
MO Center= -2.5D-02, 8.5D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.660142 2 N s 175 -0.654954 8 H s
105 0.568123 5 C s 159 0.502964 7 N s
132 -0.475252 6 N s 84 -0.427917 4 H s
155 0.375185 7 N s 176 -0.351322 8 H s
44 -0.322705 2 N pz 267 0.323803 12 H s
Vector 42 Occ=0.000000D+00 E=-2.847409D-01
MO Center= 1.0D-01, -4.7D-01, 5.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.700292 5 C s 196 0.593483 9 C s
276 -0.570621 13 H s 266 -0.559561 12 H s
192 -0.495046 9 C s 108 0.403168 5 C pz
223 -0.374494 10 O s 101 -0.327321 5 C s
135 -0.314544 6 N pz 41 0.309661 2 N s
Vector 43 Occ=0.000000D+00 E=-2.580920D-01
MO Center= -3.6D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.331993 6 N s 196 -0.938685 9 C s
159 -0.853730 7 N s 84 0.684401 4 H s
276 -0.596245 13 H s 266 0.546557 12 H s
68 -0.482397 3 O s 250 -0.477802 11 N s
14 0.474803 1 O s 106 0.443306 5 C px
Vector 44 Occ=0.000000D+00 E=-2.424582D-01
MO Center= 2.0D-01, 1.6D-01, -6.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.633370 9 C s 132 -0.841682 6 N s
105 -0.827561 5 C s 192 0.795895 9 C s
108 0.704580 5 C pz 162 0.517029 7 N pz
253 0.477752 11 N pz 199 0.454374 9 C pz
250 0.435777 11 N s 106 0.371272 5 C px
Vector 45 Occ=0.000000D+00 E=-2.384392D-01
MO Center= 2.2D-01, 5.9D-01, 1.6D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.296946 9 C s 105 -1.069439 5 C s
192 0.904341 9 C s 68 -0.813891 3 O s
14 0.786283 1 O s 84 0.689405 4 H s
107 -0.677325 5 C py 276 -0.623070 13 H s
44 0.474761 2 N pz 108 -0.418262 5 C pz
Vector 46 Occ=0.000000D+00 E=-2.308707D-01
MO Center= 5.1D-01, 3.5D-01, -6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.473729 5 C pz 41 -1.279915 2 N s
106 -0.977004 5 C px 276 -0.650136 13 H s
107 -0.642507 5 C py 199 0.639088 9 C pz
159 -0.614434 7 N s 196 0.588046 9 C s
223 0.537785 10 O s 14 0.507701 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134945D-01
MO Center= 2.9D-02, -1.8D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.094605 2 N s 132 -1.955268 6 N s
107 1.728204 5 C py 159 1.265400 7 N s
14 -1.132008 1 O s 101 0.974088 5 C s
196 -0.821913 9 C s 108 -0.721133 5 C pz
42 0.459041 2 N px 267 -0.439613 12 H s
Vector 48 Occ=0.000000D+00 E=-1.927137D-01
MO Center= 2.0D-02, 6.2D-01, 7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.529821 6 N s 159 -6.228936 7 N s
162 -1.949992 7 N pz 135 -1.818171 6 N pz
105 1.528623 5 C s 107 -1.450925 5 C py
161 1.256390 7 N py 41 1.027890 2 N s
252 0.973823 11 N py 68 -0.876313 3 O s
Vector 49 Occ=0.000000D+00 E=-1.896290D-01
MO Center= -3.5D-01, 1.6D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.224520 7 N s 132 3.052420 6 N s
160 1.031280 7 N px 135 -0.904482 6 N pz
107 -0.859105 5 C py 162 -0.833281 7 N pz
253 -0.834988 11 N pz 134 0.825485 6 N py
133 0.766600 6 N px 106 -0.683475 5 C px
Vector 50 Occ=0.000000D+00 E=-1.798913D-01
MO Center= -1.4D-01, -5.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.590445 6 N s 159 -2.486657 7 N s
196 -1.292143 9 C s 162 -1.195263 7 N pz
41 1.093817 2 N s 105 1.097406 5 C s
42 -0.935777 2 N px 276 0.883077 13 H s
251 0.820663 11 N px 14 -0.785806 1 O s
Vector 51 Occ=0.000000D+00 E=-1.724938D-01
MO Center= 2.4D-01, 6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.830713 5 C pz 159 -2.303789 7 N s
250 1.911162 11 N s 68 1.459681 3 O s
132 1.384425 6 N s 84 -1.330849 4 H s
134 1.287527 6 N py 41 -1.123800 2 N s
162 -1.016202 7 N pz 199 -0.910134 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.605255D-01
MO Center= 2.0D-01, -6.3D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.108824 9 C s 159 -1.615774 7 N s
108 1.498262 5 C pz 198 -1.408428 9 C py
101 -1.385494 5 C s 276 1.242347 13 H s
132 1.095710 6 N s 199 0.979850 9 C pz
14 -0.970203 1 O s 161 0.879680 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568077D-01
MO Center= 8.8D-01, -6.7D-01, -8.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.125106 2 N s 252 -1.929606 11 N py
196 -1.286149 9 C s 108 -1.218095 5 C pz
132 1.163528 6 N s 14 -1.116287 1 O s
198 1.106196 9 C py 68 -1.021480 3 O s
107 1.019813 5 C py 267 -1.011239 12 H s
Vector 54 Occ=0.000000D+00 E=-1.527101D-01
MO Center= -1.9D-01, 3.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.787392 5 C pz 196 3.272503 9 C s
41 -3.074226 2 N s 106 -2.861923 5 C px
159 -2.855531 7 N s 135 -1.525271 6 N pz
198 1.298897 9 C py 132 1.242069 6 N s
267 1.158923 12 H s 250 1.013935 11 N s
Vector 55 Occ=0.000000D+00 E=-1.483888D-01
MO Center= -6.2D-01, -4.3D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.523657 7 N s 41 4.210732 2 N s
132 -3.888717 6 N s 68 -2.562644 3 O s
44 2.110988 2 N pz 162 1.805067 7 N pz
135 1.363386 6 N pz 14 -1.343290 1 O s
85 -1.332495 4 H s 108 -1.305746 5 C pz
Vector 56 Occ=0.000000D+00 E=-1.285964D-01
MO Center= -6.2D-01, -7.6D-01, 1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.509872 6 N s 105 2.027628 5 C s
107 1.922115 5 C py 159 -1.500826 7 N s
161 1.324425 7 N py 44 1.297972 2 N pz
134 -1.219968 6 N py 252 -1.050486 11 N py
135 -0.990455 6 N pz 199 -0.941172 9 C pz
Vector 57 Occ=0.000000D+00 E=-1.253742D-01
MO Center= -3.4D-02, -1.2D-01, 3.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -3.327216 6 N s 159 3.307500 7 N s
105 3.038886 5 C s 161 -1.767731 7 N py
107 -1.683307 5 C py 176 1.656346 8 H s
250 -1.590070 11 N s 41 -1.581474 2 N s
43 -1.575399 2 N py 162 1.463578 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.154468D-01
MO Center= 5.5D-01, -4.6D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.788239 9 C s 267 -2.580191 12 H s
68 1.956491 3 O s 42 1.808487 2 N px
132 1.603770 6 N s 41 -1.477545 2 N s
159 -1.371934 7 N s 252 -1.334158 11 N py
199 1.235839 9 C pz 15 -0.983800 1 O px
Vector 59 Occ=0.000000D+00 E=-1.135881D-01
MO Center= -6.8D-01, 4.5D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.553323 11 N s 43 -2.352751 2 N py
14 -2.125206 1 O s 107 1.936186 5 C py
267 1.755983 12 H s 176 -1.700238 8 H s
160 1.414273 7 N px 42 1.311543 2 N px
132 1.300630 6 N s 161 1.285845 7 N py
Vector 60 Occ=0.000000D+00 E=-1.091691D-01
MO Center= 2.8D-01, 5.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.826025 9 C s 108 6.624343 5 C pz
105 -6.382782 5 C s 199 4.400776 9 C pz
132 4.333477 6 N s 41 -4.121992 2 N s
159 -3.949687 7 N s 106 -3.206282 5 C px
107 -2.147302 5 C py 198 -2.117899 9 C py
Vector 61 Occ=0.000000D+00 E=-1.020670D-01
MO Center= 3.0D-01, 1.6D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.548468 5 C s 159 6.391880 7 N s
132 -6.221105 6 N s 196 -5.213124 9 C s
108 -3.786321 5 C pz 199 -3.403485 9 C pz
106 2.256307 5 C px 176 -2.197418 8 H s
135 1.690559 6 N pz 162 1.626797 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.008991D-01
MO Center= 1.4D-02, -6.6D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.487912 9 C s 107 -4.290948 5 C py
43 4.252196 2 N py 14 3.176659 1 O s
41 -3.051115 2 N s 108 2.496526 5 C pz
267 -2.495024 12 H s 105 -2.474188 5 C s
134 2.056820 6 N py 42 -2.017369 2 N px
Vector 63 Occ=0.000000D+00 E=-9.271992D-02
MO Center= -3.1D-01, -2.2D-02, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.925701 5 C s 196 -7.345790 9 C s
159 -4.832058 7 N s 132 3.736798 6 N s
135 -3.250951 6 N pz 107 2.551324 5 C py
250 -2.555850 11 N s 199 -2.308585 9 C pz
160 2.240675 7 N px 176 2.122404 8 H s
Vector 64 Occ=0.000000D+00 E=-8.415636D-02
MO Center= -1.7D-01, -1.1D-01, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.815983 9 C s 108 6.627082 5 C pz
41 -5.810651 2 N s 107 -5.118923 5 C py
105 -4.924215 5 C s 44 -3.226003 2 N pz
159 -3.211836 7 N s 250 -3.169686 11 N s
68 3.015042 3 O s 199 2.916473 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.074812D-02
MO Center= 9.1D-02, -3.2D-02, 3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.691602 5 C px 68 -2.727188 3 O s
14 2.686323 1 O s 42 -2.404511 2 N px
251 -2.026579 11 N px 108 1.998327 5 C pz
133 -2.001837 6 N px 43 1.932946 2 N py
132 -1.657354 6 N s 196 1.329631 9 C s
Vector 66 Occ=0.000000D+00 E=-6.446665D-02
MO Center= -6.1D-02, -8.6D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.172615 7 N s 105 -5.375786 5 C s
41 5.124052 2 N s 43 -3.568142 2 N py
276 -2.073948 13 H s 14 -1.963180 1 O s
44 -1.961390 2 N pz 16 -1.806507 1 O py
134 -1.809808 6 N py 250 1.762872 11 N s
Vector 67 Occ=0.000000D+00 E=-5.483206D-02
MO Center= 2.8D-01, 2.3D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.623016 7 N s 132 -7.776264 6 N s
105 -7.366593 5 C s 41 4.303607 2 N s
107 -3.641638 5 C py 162 3.043776 7 N pz
43 3.011041 2 N py 250 2.566894 11 N s
135 2.409266 6 N pz 101 -2.105891 5 C s
Vector 68 Occ=0.000000D+00 E=-5.256812D-02
MO Center= 1.3D-01, -4.3D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.621416 9 C s 250 -5.676852 11 N s
41 -5.298924 2 N s 132 -3.065933 6 N s
101 2.366890 5 C s 108 2.238655 5 C pz
267 -2.124767 12 H s 105 2.109224 5 C s
252 -2.081628 11 N py 199 1.951193 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.884327D-02
MO Center= -1.1D-01, -7.9D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.195949 9 C s 107 2.750850 5 C py
42 2.525994 2 N px 253 2.337708 11 N pz
250 -2.307827 11 N s 43 -2.229644 2 N py
132 -2.054456 6 N s 15 -1.954511 1 O px
159 1.950436 7 N s 108 -1.867270 5 C pz
Vector 70 Occ=0.000000D+00 E=-3.902563D-02
MO Center= -1.1D-01, -6.2D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.032249 2 N px 276 -2.852650 13 H s
15 -2.507814 1 O px 198 2.338155 9 C py
267 2.337066 12 H s 161 -2.237166 7 N py
43 -2.106815 2 N py 132 -1.746607 6 N s
69 -1.674207 3 O px 106 -1.670534 5 C px
Vector 71 Occ=0.000000D+00 E=-3.680222D-02
MO Center= 3.6D-01, -1.0D-01, -8.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.179033 5 C s 196 -13.642642 9 C s
159 7.882551 7 N s 41 -7.405926 2 N s
253 -5.397559 11 N pz 108 -5.275538 5 C pz
251 3.311819 11 N px 198 3.241383 9 C py
199 -3.221348 9 C pz 68 3.101310 3 O s
Vector 72 Occ=0.000000D+00 E=-2.957463D-02
MO Center= -3.0D-01, -9.6D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.094136 7 N s 132 9.419984 6 N s
250 6.408593 11 N s 41 -6.000682 2 N s
44 5.120462 2 N pz 135 -3.591036 6 N pz
14 3.487348 1 O s 43 2.511972 2 N py
105 2.256651 5 C s 162 -2.138919 7 N pz
Vector 73 Occ=0.000000D+00 E=-2.075911D-02
MO Center= 1.2D-01, 1.6D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.310976 2 N s 105 -5.705869 5 C s
107 5.390984 5 C py 132 -5.166229 6 N s
108 -5.111128 5 C pz 252 -4.382945 11 N py
198 4.141774 9 C py 159 -3.708630 7 N s
44 -3.390458 2 N pz 43 2.829137 2 N py
Vector 74 Occ=0.000000D+00 E=-1.522012D-02
MO Center= -7.7D-01, -2.4D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.234559 2 N s 250 -9.609902 11 N s
108 -9.047022 5 C pz 196 -7.983006 9 C s
132 -6.869200 6 N s 159 6.285922 7 N s
105 6.207968 5 C s 106 5.346731 5 C px
135 4.646363 6 N pz 162 3.705536 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.950010D-03
MO Center= 2.1D-01, 3.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.305449 11 N s 132 -10.208483 6 N s
108 6.591077 5 C pz 105 -6.100774 5 C s
162 5.400910 7 N pz 196 4.639316 9 C s
198 4.274970 9 C py 159 4.188702 7 N s
161 -3.855018 7 N py 41 -3.659176 2 N s
Vector 76 Occ=0.000000D+00 E= 1.152609D-02
MO Center= -1.5D-01, 5.0D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.559234 2 N py 14 7.840122 1 O s
107 -7.810746 5 C py 159 7.465380 7 N s
68 -6.683657 3 O s 42 -6.534703 2 N px
250 -5.731095 11 N s 44 4.638485 2 N pz
106 4.249507 5 C px 108 -3.463720 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.689291D-02
MO Center= -1.4D-01, 3.3D-01, 6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -11.066645 6 N s 41 10.606948 2 N s
107 5.820350 5 C py 196 -5.758586 9 C s
159 5.268242 7 N s 105 5.167407 5 C s
84 -4.066643 4 H s 71 3.675041 3 O pz
133 -2.156051 6 N px 16 -1.844975 1 O py
Vector 78 Occ=0.000000D+00 E= 3.006969D-02
MO Center= -5.0D-02, 5.3D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 24.438359 6 N s 196 22.361889 9 C s
159 -19.175802 7 N s 41 -16.674346 2 N s
108 16.601241 5 C pz 105 -16.185681 5 C s
107 -7.793151 5 C py 135 -6.763040 6 N pz
106 -5.889076 5 C px 250 4.956626 11 N s
Vector 79 Occ=0.000000D+00 E= 3.690395D-02
MO Center= 7.0D-01, 6.4D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.254309 6 N s 159 -10.249848 7 N s
106 -4.133328 5 C px 41 -3.792656 2 N s
196 3.008710 9 C s 135 -2.459411 6 N pz
162 -2.398993 7 N pz 197 2.334807 9 C px
199 2.297292 9 C pz 224 -2.187687 10 O px
Vector 80 Occ=0.000000D+00 E= 4.099906D-02
MO Center= 8.0D-02, 3.7D-01, -2.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.355509 6 N py 43 5.136324 2 N py
266 4.666453 12 H s 252 4.383823 11 N py
107 -3.332500 5 C py 14 3.188329 1 O s
250 -3.162400 11 N s 105 2.535070 5 C s
192 -2.382965 9 C s 159 -2.343136 7 N s
Vector 81 Occ=0.000000D+00 E= 5.654348D-02
MO Center= 8.2D-03, -2.4D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.098755 7 N s 132 30.178173 6 N s
41 22.406541 2 N s 108 -9.136957 5 C pz
135 -9.067873 6 N pz 196 -8.991076 9 C s
162 -8.424257 7 N pz 14 -8.044720 1 O s
68 -6.044248 3 O s 44 5.751352 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.539483D-02
MO Center= 6.5D-01, 9.4D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.205410 2 N s 223 -7.683488 10 O s
196 -4.926920 9 C s 105 4.820324 5 C s
134 4.763618 6 N py 162 -4.568175 7 N pz
43 4.416794 2 N py 68 -3.937855 3 O s
108 -3.455010 5 C pz 160 3.347033 7 N px
Vector 83 Occ=0.000000D+00 E= 8.262050D-02
MO Center= 2.3D-01, 1.0D+00, -8.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.045337 7 N s 132 -19.009446 6 N s
161 -13.965879 7 N py 250 -10.375671 11 N s
252 -8.407652 11 N py 43 6.732394 2 N py
162 5.307372 7 N pz 44 -4.845155 2 N pz
175 4.837011 8 H s 107 -4.723154 5 C py
Vector 84 Occ=0.000000D+00 E= 8.797701D-02
MO Center= 1.1D+00, 9.0D-01, -2.0D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -49.038358 7 N s 132 45.648914 6 N s
105 -15.156997 5 C s 135 -14.704576 6 N pz
162 -13.681686 7 N pz 196 13.698190 9 C s
134 9.966781 6 N py 160 7.956538 7 N px
199 7.806885 9 C pz 41 6.983476 2 N s
Vector 85 Occ=0.000000D+00 E= 8.854479D-02
MO Center= 7.4D-01, 3.1D-01, -1.0D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 30.254309 5 C s 196 -30.183155 9 C s
108 -14.948412 5 C pz 159 -14.451228 7 N s
199 -10.642707 9 C pz 14 10.402380 1 O s
106 9.024574 5 C px 42 -7.607768 2 N px
132 7.449618 6 N s 43 7.059860 2 N py
Vector 86 Occ=0.000000D+00 E= 9.425381D-02
MO Center= 5.6D-01, 7.5D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.755578 7 N s 252 -6.530963 11 N py
105 5.087450 5 C s 266 -5.041782 12 H s
198 -4.327309 9 C py 196 -3.577717 9 C s
132 -3.326297 6 N s 14 3.298052 1 O s
250 -3.297923 11 N s 107 3.073675 5 C py
Vector 87 Occ=0.000000D+00 E= 1.146738D-01
MO Center= 1.7D-01, 2.9D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.101540 7 N s 132 11.091262 6 N s
68 6.373510 3 O s 196 4.715547 9 C s
135 -3.876978 6 N pz 105 -3.830197 5 C s
44 -3.677952 2 N pz 162 -3.324549 7 N pz
134 3.016689 6 N py 108 2.905756 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.191034D-01
MO Center= -3.1D-01, -1.1D+00, 9.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.974133 2 N s 159 19.537373 7 N s
132 -18.977653 6 N s 68 -14.645788 3 O s
196 -14.574781 9 C s 14 -14.061643 1 O s
108 -10.591995 5 C pz 105 8.500478 5 C s
44 7.577559 2 N pz 107 7.021459 5 C py
Vector 89 Occ=0.000000D+00 E= 1.536537D-01
MO Center= 4.8D-02, -9.5D-03, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.694266 1 O s 159 -10.028785 7 N s
196 9.082285 9 C s 68 -8.393720 3 O s
132 7.371615 6 N s 43 6.719238 2 N py
105 -6.518880 5 C s 223 -6.360049 10 O s
42 -4.680720 2 N px 108 4.637460 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.719603D-01
MO Center= -3.3D-01, -9.9D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.969380 7 N s 132 -38.558877 6 N s
68 -15.355638 3 O s 135 12.874425 6 N pz
196 -12.006880 9 C s 14 10.929046 1 O s
105 9.127610 5 C s 162 9.046492 7 N pz
43 8.324675 2 N py 108 -6.320313 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.053011D-01
MO Center= -5.7D-01, -1.1D+00, 1.7D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.666262 7 N s 132 12.245926 6 N s
14 -6.873303 1 O s 43 -6.429894 2 N py
68 5.829016 3 O s 42 4.532679 2 N px
135 -4.103234 6 N pz 276 -3.709996 13 H s
162 -3.269462 7 N pz 16 -3.022394 1 O py
Vector 92 Occ=0.000000D+00 E= 2.163593D-01
MO Center= -5.5D-01, -1.3D+00, 1.5D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.163108 7 N s 41 12.418261 2 N s
132 -12.211441 6 N s 196 -7.739926 9 C s
108 -6.468421 5 C pz 14 -6.385903 1 O s
43 -6.182988 2 N py 135 5.925274 6 N pz
44 5.537131 2 N pz 134 -5.254551 6 N py
Vector 93 Occ=0.000000D+00 E= 2.407971D-01
MO Center= -8.1D-02, -9.9D-02, 3.3D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.562301 6 N s 159 -14.762121 7 N s
68 11.158572 3 O s 14 -8.878437 1 O s
42 6.929911 2 N px 43 -6.647300 2 N py
41 -6.352008 2 N s 196 5.355324 9 C s
108 5.221238 5 C pz 105 -5.168202 5 C s
Vector 94 Occ=0.000000D+00 E= 2.508681D-01
MO Center= 9.8D-02, -6.7D-01, -9.6D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.918640 11 N s 105 -7.780737 5 C s
196 6.077855 9 C s 159 -6.025507 7 N s
252 -5.701153 11 N py 266 -5.656676 12 H s
14 5.524793 1 O s 253 4.874286 11 N pz
103 4.671334 5 C py 108 4.110272 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.698006D-01
MO Center= 6.1D-02, 5.8D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.705561 6 N s 159 -11.182510 7 N s
250 7.646684 11 N s 14 6.143340 1 O s
135 -6.158114 6 N pz 41 -5.358138 2 N s
42 -5.078703 2 N px 175 -4.674729 8 H s
162 -4.099430 7 N pz 44 4.001785 2 N pz
Vector 96 Occ=0.000000D+00 E= 2.737904D-01
MO Center= 4.5D-01, 1.3D-01, -7.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.751664 5 C s 196 2.695212 9 C s
276 -2.703617 13 H s 84 -2.355804 4 H s
108 2.180767 5 C pz 253 2.189734 11 N pz
175 -1.997687 8 H s 161 1.806628 7 N py
43 -1.748804 2 N py 71 1.698685 3 O pz
Vector 97 Occ=0.000000D+00 E= 2.763156D-01
MO Center= -1.2D-01, 1.0D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.797083 3 O s 250 -3.812082 11 N s
14 -3.784548 1 O s 43 -3.110878 2 N py
42 3.028485 2 N px 101 2.736286 5 C s
266 2.143994 12 H s 196 1.798061 9 C s
159 -1.591412 7 N s 16 -1.400478 1 O py
Vector 98 Occ=0.000000D+00 E= 2.856813D-01
MO Center= 4.2D-01, 4.6D-01, -7.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.381080 11 N s 161 -7.588538 7 N py
175 7.326874 8 H s 266 -6.426299 12 H s
105 -5.644988 5 C s 159 -5.075318 7 N s
104 3.633664 5 C pz 246 3.411649 11 N s
252 -3.273021 11 N py 108 3.232469 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.995816D-01
MO Center= 3.7D-01, -1.5D-01, -4.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.847345 1 O s 43 5.085578 2 N py
68 -4.974364 3 O s 42 -4.929972 2 N px
105 4.655372 5 C s 196 -3.673288 9 C s
175 -2.794444 8 H s 44 2.599527 2 N pz
161 2.354002 7 N py 106 2.199913 5 C px
Vector 100 Occ=0.000000D+00 E= 3.174333D-01
MO Center= 1.5D-01, 9.2D-02, -1.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.326227 2 N s 101 -6.097182 5 C s
104 -5.574996 5 C pz 266 -4.515930 12 H s
108 -4.185578 5 C pz 159 -4.198224 7 N s
252 -3.957741 11 N py 37 3.844239 2 N s
192 3.658034 9 C s 251 3.417102 11 N px
Vector 101 Occ=0.000000D+00 E= 3.290482D-01
MO Center= 2.0D-01, 2.6D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.239463 7 N s 105 -8.230069 5 C s
132 -5.879416 6 N s 196 5.467337 9 C s
135 4.844258 6 N pz 250 -4.390879 11 N s
134 -3.478452 6 N py 107 -3.344829 5 C py
198 -2.841389 9 C py 128 2.369642 6 N s
Vector 102 Occ=0.000000D+00 E= 3.396951D-01
MO Center= 2.3D-01, 1.4D+00, -9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.160779 7 N s 162 1.597070 7 N pz
41 1.540331 2 N s 134 -1.252181 6 N py
266 -0.940374 12 H s 252 -0.889642 11 N py
160 0.874745 7 N px 128 0.863659 6 N s
132 -0.843849 6 N s 84 -0.790343 4 H s
Vector 103 Occ=0.000000D+00 E= 3.547972D-01
MO Center= 1.7D-02, 1.3D-02, 1.9D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.680122 5 C s 159 -7.026309 7 N s
250 6.687094 11 N s 194 5.281544 9 C py
132 4.161757 6 N s 68 -3.614171 3 O s
103 -3.397523 5 C py 37 -3.077673 2 N s
40 2.900283 2 N pz 253 -2.888146 11 N pz
Vector 104 Occ=0.000000D+00 E= 3.663924D-01
MO Center= -1.6D-01, -2.7D-01, 5.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.186473 1 O s 43 5.838379 2 N py
250 5.589577 11 N s 41 -5.559146 2 N s
195 -3.690091 9 C pz 105 -3.543463 5 C s
132 -3.543462 6 N s 107 -3.122838 5 C py
252 3.093620 11 N py 159 2.949644 7 N s
Vector 105 Occ=0.000000D+00 E= 3.745581D-01
MO Center= 4.2D-02, 1.7D-01, -7.0D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.253864 2 N s 196 -8.037785 9 C s
14 -6.546488 1 O s 68 -6.534466 3 O s
104 5.187502 5 C pz 105 4.734730 5 C s
192 4.672299 9 C s 108 -4.239401 5 C pz
102 -3.304762 5 C px 44 3.039869 2 N pz
Vector 106 Occ=0.000000D+00 E= 3.813725D-01
MO Center= -1.5D-01, 5.1D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.820301 5 C s 105 4.580491 5 C s
68 -3.860792 3 O s 103 -3.676425 5 C py
250 -3.569053 11 N s 107 -3.215988 5 C py
162 3.063071 7 N pz 44 3.011770 2 N pz
128 2.855413 6 N s 253 -2.489903 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.166115D-01
MO Center= 3.0D-02, -6.8D-02, -1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.417656 5 C s 196 -12.681665 9 C s
101 10.722699 5 C s 108 -9.541724 5 C pz
250 -7.924464 11 N s 132 -7.181045 6 N s
223 5.881737 10 O s 44 5.517606 2 N pz
14 4.989028 1 O s 246 -4.898597 11 N s
Vector 108 Occ=0.000000D+00 E= 4.209899D-01
MO Center= 1.3D-01, 2.0D-01, -5.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.229635 2 N s 105 -6.539408 5 C s
196 4.122145 9 C s 159 -2.906559 7 N s
44 -2.691289 2 N pz 161 -2.648963 7 N py
175 2.602760 8 H s 14 -2.303481 1 O s
101 -2.275948 5 C s 155 2.216851 7 N s
Vector 109 Occ=0.000000D+00 E= 4.348219D-01
MO Center= -7.6D-02, 2.3D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.951714 2 N s 252 -7.225007 11 N py
161 -6.439098 7 N py 101 6.141295 5 C s
134 5.527969 6 N py 250 -5.323512 11 N s
159 -5.148016 7 N s 68 -4.949731 3 O s
175 4.888624 8 H s 107 4.813790 5 C py
Vector 110 Occ=0.000000D+00 E= 4.497083D-01
MO Center= -1.6D-01, 6.8D-01, 1.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.464523 2 N s 43 5.017448 2 N py
159 -4.900829 7 N s 135 -3.866464 6 N pz
42 -3.305064 2 N px 68 -3.194777 3 O s
134 3.071884 6 N py 101 -3.043756 5 C s
132 2.890373 6 N s 192 -2.859526 9 C s
Vector 111 Occ=0.000000D+00 E= 4.594737D-01
MO Center= -1.9D-01, -3.6D-02, 1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.618104 9 C s 223 -6.081691 10 O s
192 5.478518 9 C s 105 -4.820895 5 C s
43 -4.226430 2 N py 68 4.022605 3 O s
108 4.026226 5 C pz 101 3.722777 5 C s
195 -3.649945 9 C pz 41 -3.312972 2 N s
Vector 112 Occ=0.000000D+00 E= 4.806459D-01
MO Center= 3.6D-01, -3.5D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.924537 9 C s 223 -6.308260 10 O s
101 6.061357 5 C s 250 -5.987561 11 N s
196 5.708087 9 C s 103 3.919455 5 C py
252 -3.639831 11 N py 219 -3.466969 10 O s
248 -3.082595 11 N py 195 -2.893233 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.856946D-01
MO Center= -1.1D-02, 3.2D-02, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -2.742099 6 N s 41 2.716561 2 N s
196 -2.532695 9 C s 159 2.360984 7 N s
253 -1.865426 11 N pz 252 1.675594 11 N py
38 -1.635056 2 N px 134 -1.618740 6 N py
162 1.477558 7 N pz 133 -1.421755 6 N px
Vector 114 Occ=0.000000D+00 E= 4.924890D-01
MO Center= 7.2D-02, -1.5D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.673555 6 N s 159 -19.239728 7 N s
41 -11.632081 2 N s 135 -8.075296 6 N pz
196 7.879769 9 C s 103 -5.587754 5 C py
108 5.523831 5 C pz 162 -5.052541 7 N pz
133 3.657201 6 N px 134 3.672220 6 N py
Vector 115 Occ=0.000000D+00 E= 5.095727D-01
MO Center= -7.1D-01, -2.1D-01, 1.3D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.106607 7 N s 132 -13.810944 6 N s
105 7.998967 5 C s 196 -5.745028 9 C s
41 -4.761965 2 N s 101 4.741415 5 C s
135 4.002213 6 N pz 128 -3.382375 6 N s
161 -3.366552 7 N py 68 -2.990937 3 O s
Vector 116 Occ=0.000000D+00 E= 5.194934D-01
MO Center= -1.7D-01, 8.2D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.879189 6 N s 159 -17.475394 7 N s
223 -7.475766 10 O s 162 -5.965324 7 N pz
135 -5.147756 6 N pz 250 4.933087 11 N s
105 -4.786997 5 C s 195 -4.770256 9 C pz
41 4.192657 2 N s 192 4.193072 9 C s
Vector 117 Occ=0.000000D+00 E= 5.330754D-01
MO Center= 3.4D-01, 1.8D-02, -5.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.612090 7 N s 132 -10.333191 6 N s
192 -8.537747 9 C s 41 -7.213133 2 N s
196 -7.232111 9 C s 250 7.172619 11 N s
161 -3.814399 7 N py 105 3.773516 5 C s
157 -3.733210 7 N py 248 3.212590 11 N py
Vector 118 Occ=0.000000D+00 E= 5.498908D-01
MO Center= 2.9D-01, 2.4D-01, -4.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.875584 7 N s 132 5.392967 6 N s
223 -2.068043 10 O s 162 -1.929553 7 N pz
135 -1.881064 6 N pz 192 1.887068 9 C s
196 1.864510 9 C s 134 1.705610 6 N py
68 1.251472 3 O s 102 1.245084 5 C px
Vector 119 Occ=0.000000D+00 E= 5.633771D-01
MO Center= -3.7D-02, -1.3D-01, 2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.952529 7 N s 132 -4.172664 6 N s
196 -2.315940 9 C s 194 -2.222945 9 C py
135 1.644272 6 N pz 248 1.547198 11 N py
249 1.469623 11 N pz 108 -1.404832 5 C pz
156 1.378247 7 N px 67 1.370453 3 O pz
Vector 120 Occ=0.000000D+00 E= 5.907269D-01
MO Center= 3.4D-02, 1.3D-02, 1.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.397405 7 N s 132 -11.724029 6 N s
41 -9.126461 2 N s 250 5.681042 11 N s
155 -5.444745 7 N s 162 3.841688 7 N pz
68 3.440517 3 O s 246 -3.390370 11 N s
108 3.228866 5 C pz 130 3.190246 6 N py
Vector 121 Occ=0.000000D+00 E= 5.989365D-01
MO Center= -6.6D-01, -6.6D-01, 1.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.160564 7 N s 37 -2.965206 2 N s
132 -2.770381 6 N s 101 2.151779 5 C s
196 -2.105138 9 C s 68 -1.914367 3 O s
71 -1.498066 3 O pz 103 -1.495696 5 C py
161 -1.325688 7 N py 44 1.311542 2 N pz
Vector 122 Occ=0.000000D+00 E= 6.273590D-01
MO Center= 1.0D-01, -5.8D-01, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.034648 6 N s 159 -6.469692 7 N s
43 5.757553 2 N py 104 -5.409832 5 C pz
105 -5.180224 5 C s 196 5.100258 9 C s
14 4.913994 1 O s 250 -4.681539 11 N s
101 -4.000136 5 C s 252 -3.708286 11 N py
Vector 123 Occ=0.000000D+00 E= 6.425047D-01
MO Center= 8.0D-02, 2.2D-01, 1.5D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.613724 6 N s 250 -4.700500 11 N s
161 -4.672520 7 N py 155 -4.172779 7 N s
252 -4.009137 11 N py 175 3.559157 8 H s
266 -2.948009 12 H s 64 -2.739748 3 O s
68 -2.690861 3 O s 103 -2.471945 5 C py
Vector 124 Occ=0.000000D+00 E= 6.493509D-01
MO Center= -1.4D-01, 1.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.415771 6 N s 159 -19.179628 7 N s
196 10.057197 9 C s 105 -8.608468 5 C s
192 6.111213 9 C s 246 -4.906088 11 N s
103 -4.535241 5 C py 108 4.381809 5 C pz
162 -4.247151 7 N pz 37 -4.052258 2 N s
Vector 125 Occ=0.000000D+00 E= 6.798027D-01
MO Center= -3.7D-01, -7.1D-01, 7.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.888369 2 N s 132 -4.369494 6 N s
68 4.125127 3 O s 107 3.276259 5 C py
103 3.209455 5 C py 38 2.795719 2 N px
67 -2.659850 3 O pz 14 -2.542213 1 O s
192 -2.491182 9 C s 155 2.465726 7 N s
Vector 126 Occ=0.000000D+00 E= 6.901681D-01
MO Center= 4.7D-01, 1.4D-01, -7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.722491 11 N s 195 3.598560 9 C pz
155 -3.318664 7 N s 196 3.173773 9 C s
14 -3.112509 1 O s 252 -2.653666 11 N py
105 -2.388811 5 C s 192 2.333827 9 C s
132 2.303467 6 N s 246 -2.184647 11 N s
Vector 127 Occ=0.000000D+00 E= 6.975638D-01
MO Center= -2.6D-01, -5.8D-01, 4.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.610310 1 O s 41 -6.203311 2 N s
43 4.128785 2 N py 132 4.091812 6 N s
103 -3.994177 5 C py 195 -3.989964 9 C pz
107 -3.805923 5 C py 223 -3.789742 10 O s
39 3.480579 2 N py 64 -3.108001 3 O s
Vector 128 Occ=0.000000D+00 E= 7.018360D-01
MO Center= 1.7D-01, -2.2D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.389689 5 C s 246 -7.066908 11 N s
159 6.377920 7 N s 196 4.980038 9 C s
132 -4.783169 6 N s 105 -3.654043 5 C s
175 -2.512279 8 H s 195 2.440106 9 C pz
134 -2.384297 6 N py 223 2.359509 10 O s
Vector 129 Occ=0.000000D+00 E= 7.174836D-01
MO Center= 1.7D-01, 4.4D-01, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.036839 7 N s 132 -12.400874 6 N s
196 -9.064196 9 C s 161 -6.930696 7 N py
105 6.358762 5 C s 101 5.765718 5 C s
41 4.812682 2 N s 250 -4.810810 11 N s
108 -4.745577 5 C pz 37 -4.216288 2 N s
Vector 130 Occ=0.000000D+00 E= 7.266460D-01
MO Center= -1.0D+00, -1.3D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.191262 6 N s 41 5.148430 2 N s
108 -5.028213 5 C pz 196 -4.725055 9 C s
159 -4.583786 7 N s 192 -3.538978 9 C s
250 -3.523681 11 N s 106 3.230470 5 C px
68 -3.086049 3 O s 37 -2.919868 2 N s
Vector 131 Occ=0.000000D+00 E= 7.422492D-01
MO Center= -7.4D-02, -7.2D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.228634 1 O s 196 -5.690210 9 C s
68 -4.591568 3 O s 192 -4.127092 9 C s
105 3.843423 5 C s 39 3.665634 2 N py
43 3.460984 2 N py 108 -3.017025 5 C pz
250 3.028595 11 N s 12 2.791284 1 O py
Vector 132 Occ=0.000000D+00 E= 7.702207D-01
MO Center= -3.1D-01, -2.9D-01, 7.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.713639 7 N s 132 -10.267501 6 N s
101 6.762169 5 C s 135 5.380060 6 N pz
134 -4.272297 6 N py 68 -3.504348 3 O s
162 3.499204 7 N pz 246 -3.270578 11 N s
38 -3.207475 2 N px 160 -2.333872 7 N px
Vector 133 Occ=0.000000D+00 E= 7.865580D-01
MO Center= 1.6D-01, -5.7D-02, -8.9D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.753507 6 N s 159 -13.246535 7 N s
192 5.563909 9 C s 14 -4.293512 1 O s
101 -4.307279 5 C s 68 4.189059 3 O s
135 -4.022600 6 N pz 43 -3.177381 2 N py
162 -2.993014 7 N pz 38 2.555101 2 N px
Vector 134 Occ=0.000000D+00 E= 7.960023D-01
MO Center= -4.3D-01, -3.0D-01, 6.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.254257 6 N s 159 -9.660708 7 N s
101 6.486891 5 C s 68 -4.709739 3 O s
44 4.683324 2 N pz 246 -4.689148 11 N s
161 4.117199 7 N py 42 -2.916914 2 N px
155 2.860909 7 N s 43 -2.778022 2 N py
Vector 135 Occ=0.000000D+00 E= 8.120109D-01
MO Center= 8.2D-01, 4.4D-01, -1.7D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.191602 3 O s 132 3.644244 6 N s
159 -3.224594 7 N s 41 -2.720365 2 N s
42 2.582761 2 N px 192 2.248164 9 C s
220 1.966319 10 O px 44 -1.942507 2 N pz
37 -1.700207 2 N s 106 -1.683302 5 C px
Vector 136 Occ=0.000000D+00 E= 8.157063D-01
MO Center= 2.6D-01, 1.7D-02, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.745706 1 O s 37 -5.646907 2 N s
132 5.572627 6 N s 159 -5.296990 7 N s
41 -4.456784 2 N s 192 -3.230762 9 C s
101 2.949609 5 C s 43 2.379567 2 N py
10 2.302815 1 O s 103 -2.258678 5 C py
Vector 137 Occ=0.000000D+00 E= 8.239800D-01
MO Center= 1.2D+00, 5.8D-01, -2.4D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.924066 9 C s 105 8.405702 5 C s
196 -6.923271 9 C s 223 -5.966670 10 O s
159 5.849775 7 N s 132 -5.397383 6 N s
219 -5.025284 10 O s 199 -4.469538 9 C pz
104 -4.342033 5 C pz 108 -4.341578 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.448409D-01
MO Center= 7.8D-01, 4.3D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.212498 5 C s 246 -3.632975 11 N s
196 -3.214359 9 C s 101 2.972197 5 C s
198 2.788854 9 C py 103 -2.447811 5 C py
192 2.320453 9 C s 108 -2.185743 5 C pz
132 -2.067727 6 N s 221 1.913502 10 O py
Vector 139 Occ=0.000000D+00 E= 8.602247D-01
MO Center= 2.1D-01, 5.8D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.820316 7 N s 132 -2.648352 6 N s
14 -1.972386 1 O s 105 -1.551034 5 C s
134 -1.527370 6 N py 135 1.472087 6 N pz
196 1.392761 9 C s 43 -1.371412 2 N py
37 1.317029 2 N s 162 1.150199 7 N pz
Vector 140 Occ=0.000000D+00 E= 8.996739D-01
MO Center= 1.2D-01, 5.7D-01, -3.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.875433 6 N s 159 -10.345242 7 N s
105 -6.957089 5 C s 196 6.320582 9 C s
155 6.250309 7 N s 250 5.746460 11 N s
103 5.710467 5 C py 128 -5.625481 6 N s
192 -4.776850 9 C s 246 4.738220 11 N s
Vector 141 Occ=0.000000D+00 E= 9.099676D-01
MO Center= -1.8D-01, -3.2D-01, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.669052 7 N s 132 11.011681 6 N s
101 5.795589 5 C s 68 4.364683 3 O s
135 -3.667406 6 N pz 246 -3.255495 11 N s
162 -2.830467 7 N pz 37 -2.675434 2 N s
128 -2.676084 6 N s 196 2.587644 9 C s
Vector 142 Occ=0.000000D+00 E= 9.360452D-01
MO Center= 1.3D-03, -2.5D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.447233 5 C s 192 -5.918951 9 C s
104 -5.313208 5 C pz 249 -5.244912 11 N pz
128 -4.974773 6 N s 196 3.885679 9 C s
155 3.765977 7 N s 195 -3.644675 9 C pz
37 3.417767 2 N s 247 3.240236 11 N px
Vector 143 Occ=0.000000D+00 E= 9.583046D-01
MO Center= -2.6D-01, -6.6D-01, 4.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.186335 7 N s 37 5.746441 2 N s
104 -5.296614 5 C pz 132 4.571702 6 N s
246 -4.559365 11 N s 250 -4.378490 11 N s
196 4.287484 9 C s 105 -3.789580 5 C s
41 3.265576 2 N s 192 3.088208 9 C s
Vector 144 Occ=0.000000D+00 E= 9.876675D-01
MO Center= -2.8D-01, -6.3D-01, 8.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.835338 7 N s 246 4.360588 11 N s
132 -4.088754 6 N s 128 -3.871432 6 N s
250 3.103002 11 N s 192 -2.929268 9 C s
101 2.763560 5 C s 155 2.638851 7 N s
104 2.309573 5 C pz 276 -1.971704 13 H s
Vector 145 Occ=0.000000D+00 E= 1.003860D+00
MO Center= 1.4D-01, -2.4D-01, 1.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.379489 7 N s 192 -9.258406 9 C s
101 9.088667 5 C s 132 -8.101373 6 N s
249 -6.114323 11 N pz 105 3.531067 5 C s
103 -3.435367 5 C py 128 3.066594 6 N s
41 -2.881654 2 N s 162 2.895520 7 N pz
Vector 146 Occ=0.000000D+00 E= 1.020841D+00
MO Center= 4.4D-02, 1.1D-01, -1.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.944291 7 N s 132 -6.041088 6 N s
128 5.663821 6 N s 194 -4.396884 9 C py
158 -4.349006 7 N pz 161 -3.753870 7 N py
192 -2.929295 9 C s 101 2.807185 5 C s
156 2.783655 7 N px 37 -2.713777 2 N s
Vector 147 Occ=0.000000D+00 E= 1.036576D+00
MO Center= 2.3D-01, 2.3D-01, -4.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -2.500160 8 H s 161 2.438090 7 N py
252 2.275535 11 N py 266 2.160153 12 H s
192 -1.608800 9 C s 250 1.522849 11 N s
68 -1.397127 3 O s 10 1.248715 1 O s
42 -1.250858 2 N px 44 1.247772 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.054599D+00
MO Center= 2.0D-01, 7.1D-01, -6.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.411303 6 N s 158 -5.549385 7 N pz
192 -4.024439 9 C s 41 -3.911174 2 N s
159 3.683145 7 N s 156 3.471505 7 N px
194 -3.092384 9 C py 68 2.982648 3 O s
266 2.976733 12 H s 252 2.580724 11 N py
Vector 149 Occ=0.000000D+00 E= 1.073691D+00
MO Center= 3.0D-01, -2.9D-01, -4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.141279 11 N s 246 6.068560 11 N s
194 4.606246 9 C py 266 -3.975460 12 H s
101 3.005585 5 C s 192 -2.788362 9 C s
253 -2.750640 11 N pz 175 2.683589 8 H s
41 -2.395797 2 N s 155 -2.394696 7 N s
Vector 150 Occ=0.000000D+00 E= 1.083883D+00
MO Center= 4.1D-02, 8.6D-02, 3.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.349645 5 C s 159 5.000003 7 N s
155 3.726489 7 N s 128 -3.442408 6 N s
246 -3.270391 11 N s 132 -3.247964 6 N s
250 -2.879014 11 N s 158 2.508272 7 N pz
249 -2.476055 11 N pz 175 -2.444148 8 H s
Vector 151 Occ=0.000000D+00 E= 1.129105D+00
MO Center= -2.1D-01, -3.4D-01, 5.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.967844 9 C s 41 4.187249 2 N s
248 -4.026363 11 N py 103 3.561281 5 C py
68 -3.394281 3 O s 155 3.287794 7 N s
249 3.151134 11 N pz 101 -2.972103 5 C s
194 -2.884935 9 C py 39 -2.751234 2 N py
Vector 152 Occ=0.000000D+00 E= 1.169886D+00
MO Center= 2.8D-01, 5.7D-01, -6.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.826659 6 N s 159 -5.349625 7 N s
41 -4.621793 2 N s 14 4.332261 1 O s
101 3.971258 5 C s 175 -3.762426 8 H s
103 -3.232122 5 C py 219 -2.914778 10 O s
249 -2.881129 11 N pz 161 2.863524 7 N py
Vector 153 Occ=0.000000D+00 E= 1.176736D+00
MO Center= 1.1D-01, 5.6D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.137312 2 N s 14 -2.368843 1 O s
68 -1.979170 3 O s 44 1.476219 2 N pz
43 -1.161684 2 N py 196 -1.066216 9 C s
132 0.982188 6 N s 108 -0.964990 5 C pz
249 -0.882599 11 N pz 141 -0.862183 6 N d -2
Vector 154 Occ=0.000000D+00 E= 1.232492D+00
MO Center= -4.0D-01, -1.5D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.457394 3 O s 41 -7.324251 2 N s
132 4.707203 6 N s 159 -3.724704 7 N s
64 -3.188284 3 O s 42 3.128490 2 N px
248 -2.929215 11 N py 250 -2.885545 11 N s
194 -2.639425 9 C py 44 -2.335706 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242890D+00
MO Center= -6.3D-02, -4.7D-01, 4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.813288 2 N s 14 -9.379442 1 O s
68 -3.543207 3 O s 10 3.517844 1 O s
132 -3.249515 6 N s 43 -3.081581 2 N py
159 2.947468 7 N s 108 -2.762383 5 C pz
64 2.479775 3 O s 196 -2.468885 9 C s
Vector 156 Occ=0.000000D+00 E= 1.267338D+00
MO Center= 2.6D-01, 3.9D-01, -6.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.002953 2 N s 14 -4.091482 1 O s
159 3.267548 7 N s 157 -3.210136 7 N py
161 -3.185534 7 N py 250 -3.199351 11 N s
196 -2.974917 9 C s 132 -2.939742 6 N s
10 2.839399 1 O s 192 -2.835388 9 C s
Vector 157 Occ=0.000000D+00 E= 1.279391D+00
MO Center= -3.7D-02, -2.0D-01, 2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.298341 1 O s 192 -7.405344 9 C s
43 6.764011 2 N py 68 -5.909669 3 O s
41 -5.281582 2 N s 101 -4.835845 5 C s
155 4.273247 7 N s 42 -4.055004 2 N px
157 -3.657060 7 N py 248 3.344089 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308897D+00
MO Center= 2.0D-01, 7.3D-01, -6.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.744514 9 C s 159 5.574806 7 N s
105 4.819923 5 C s 132 -4.491595 6 N s
175 -3.573154 8 H s 157 3.256384 7 N py
161 3.215782 7 N py 103 2.885241 5 C py
135 2.887839 6 N pz 195 2.866872 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.317257D+00
MO Center= -1.0D-01, -5.5D-01, 3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.855981 9 C s 246 -4.422576 11 N s
68 -4.207852 3 O s 41 3.620978 2 N s
37 3.238113 2 N s 248 -3.058119 11 N py
219 -3.017166 10 O s 250 -2.279224 11 N s
252 -1.984207 11 N py 130 -1.696352 6 N py
Vector 160 Occ=0.000000D+00 E= 1.324377D+00
MO Center= -3.7D-01, -3.9D-01, 6.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.280156 2 N s 68 -7.513447 3 O s
192 4.407981 9 C s 132 -4.043597 6 N s
159 3.658192 7 N s 219 -3.341896 10 O s
104 -2.702754 5 C pz 64 2.512670 3 O s
108 -2.449259 5 C pz 252 -2.332761 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358859D+00
MO Center= 1.2D-01, 6.5D-02, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.672784 2 N s 101 -7.845853 5 C s
192 7.152981 9 C s 104 -6.423516 5 C pz
103 5.480032 5 C py 219 -5.308222 10 O s
40 -4.881367 2 N pz 41 3.658253 2 N s
105 -3.615654 5 C s 195 -2.911826 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366729D+00
MO Center= -1.4D-01, -4.3D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.824620 2 N s 101 -7.981165 5 C s
104 -7.744169 5 C pz 68 5.615811 3 O s
39 4.916709 2 N py 105 -4.865874 5 C s
102 4.303374 5 C px 196 4.163311 9 C s
159 -3.642913 7 N s 40 -3.459062 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.392814D+00
MO Center= 3.5D-01, 2.1D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -7.774981 6 N s 68 -7.661136 3 O s
14 7.211144 1 O s 219 6.557855 10 O s
159 6.398828 7 N s 43 5.836972 2 N py
195 5.859255 9 C pz 192 -4.816073 9 C s
105 4.581604 5 C s 223 4.523953 10 O s
Vector 164 Occ=0.000000D+00 E= 1.396321D+00
MO Center= 1.8D-03, 1.4D-01, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.359514 5 C s 128 -6.066146 6 N s
192 3.300714 9 C s 158 3.159442 7 N pz
14 3.108566 1 O s 266 -2.859577 12 H s
252 -2.824586 11 N py 246 -2.775151 11 N s
249 -2.778426 11 N pz 68 -2.716077 3 O s
Vector 165 Occ=0.000000D+00 E= 1.445292D+00
MO Center= -2.7D-01, -6.7D-01, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.883443 5 C s 246 -5.689877 11 N s
103 -4.683848 5 C py 40 3.519205 2 N pz
249 -3.528088 11 N pz 250 -3.199234 11 N s
38 -3.150042 2 N px 37 -3.043298 2 N s
102 2.766569 5 C px 104 -2.595764 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476271D+00
MO Center= -2.8D-01, -3.3D-02, 4.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.352747 5 C s 128 -7.486384 6 N s
37 -5.535164 2 N s 155 3.992290 7 N s
41 -2.979878 2 N s 131 2.789064 6 N pz
132 -2.782358 6 N s 40 2.084709 2 N pz
252 -2.017869 11 N py 161 -1.992874 7 N py
Vector 167 Occ=0.000000D+00 E= 1.503541D+00
MO Center= 3.7D-01, 6.0D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.583552 6 N s 101 -5.490061 5 C s
155 -4.339447 7 N s 105 -3.290307 5 C s
246 -3.158106 11 N s 196 3.104163 9 C s
37 2.971589 2 N s 132 2.518479 6 N s
219 -2.451570 10 O s 41 -2.407038 2 N s
Vector 168 Occ=0.000000D+00 E= 1.543873D+00
MO Center= 1.8D-01, -2.2D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.142882 5 C s 37 6.743793 2 N s
41 5.718662 2 N s 265 -4.289276 12 H s
246 4.176979 11 N s 250 -3.840721 11 N s
155 3.751610 7 N s 159 -3.508639 7 N s
195 3.306959 9 C pz 248 -3.272395 11 N py
Vector 169 Occ=0.000000D+00 E= 1.602658D+00
MO Center= -1.5D-01, -2.1D-02, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.044182 5 C s 246 -7.442717 11 N s
192 6.143299 9 C s 132 -5.221037 6 N s
128 -4.872738 6 N s 159 4.682133 7 N s
103 3.302603 5 C py 130 3.057054 6 N py
248 -3.014854 11 N py 37 -2.640967 2 N s
Vector 170 Occ=0.000000D+00 E= 1.618070D+00
MO Center= -3.8D-01, -3.1D-01, 6.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.295383 6 N s 128 4.925646 6 N s
159 -4.170678 7 N s 103 -4.112555 5 C py
130 -2.706272 6 N py 246 -2.314702 11 N s
37 -2.120243 2 N s 101 -2.112655 5 C s
14 -1.922757 1 O s 195 1.674471 9 C pz
Vector 171 Occ=0.000000D+00 E= 1.627642D+00
MO Center= 5.8D-01, 5.1D-01, -1.2D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.006545 7 N s 192 -11.621406 9 C s
246 11.145059 11 N s 128 -8.057276 6 N s
195 -6.949489 9 C pz 132 -5.992950 6 N s
103 5.464822 5 C py 250 4.848677 11 N s
101 -4.200790 5 C s 193 3.906384 9 C px
Vector 172 Occ=0.000000D+00 E= 1.658011D+00
MO Center= 1.9D-01, -2.1D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 10.161287 11 N s 159 7.562167 7 N s
132 -7.221487 6 N s 192 -4.612491 9 C s
155 -4.434091 7 N s 101 -3.895012 5 C s
161 -3.056055 7 N py 105 -3.026775 5 C s
265 -2.808747 12 H s 162 2.642599 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694596D+00
MO Center= -2.8D-01, 2.6D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.275686 7 N s 132 -15.381652 6 N s
155 -11.818392 7 N s 128 10.778669 6 N s
196 -5.606241 9 C s 135 5.504558 6 N pz
246 5.132095 11 N s 131 -4.978473 6 N pz
158 -4.543712 7 N pz 162 4.238387 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738047D+00
MO Center= -1.7D-01, 6.0D-01, 7.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.715972 11 N s 174 4.105284 8 H s
155 -3.293141 7 N s 195 -3.186723 9 C pz
161 -3.133734 7 N py 157 -3.093647 7 N py
196 -2.974172 9 C s 192 -2.842233 9 C s
101 -2.746920 5 C s 83 -2.536003 4 H s
Vector 175 Occ=0.000000D+00 E= 1.762412D+00
MO Center= 2.8D-02, -3.5D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.984186 2 N s 101 -3.132537 5 C s
250 -1.841572 11 N s 64 -1.821360 3 O s
192 1.762678 9 C s 44 -1.576538 2 N pz
104 -1.572239 5 C pz 39 1.542955 2 N py
132 1.480677 6 N s 10 -1.446837 1 O s
Vector 176 Occ=0.000000D+00 E= 1.786779D+00
MO Center= 5.8D-01, 2.9D-02, -8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -3.009109 13 H s 10 2.792169 1 O s
192 -2.557164 9 C s 155 1.986081 7 N s
37 -1.866528 2 N s 101 1.845210 5 C s
11 -1.638441 1 O px 207 -1.563649 9 C d 0
128 -1.290723 6 N s 159 -1.272483 7 N s
Vector 177 Occ=0.000000D+00 E= 1.803693D+00
MO Center= -1.7D-01, -3.3D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.420446 6 N s 159 6.297268 7 N s
155 -5.136598 7 N s 132 -4.413485 6 N s
275 3.511320 13 H s 131 -3.127542 6 N pz
37 -2.927169 2 N s 68 -2.910947 3 O s
64 2.703447 3 O s 158 -2.664607 7 N pz
Vector 178 Occ=0.000000D+00 E= 1.867147D+00
MO Center= -8.7D-03, 2.3D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.615307 6 N s 41 -4.201782 2 N s
250 4.147452 11 N s 83 3.987408 4 H s
64 -3.901220 3 O s 159 -3.667548 7 N s
195 -3.564990 9 C pz 108 3.512832 5 C pz
219 -3.510413 10 O s 174 3.492059 8 H s
Vector 179 Occ=0.000000D+00 E= 1.909072D+00
MO Center= -1.5D-01, -2.8D-01, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.533777 5 C s 250 -5.001338 11 N s
37 -4.593095 2 N s 159 4.164910 7 N s
265 -4.156134 12 H s 105 3.742375 5 C s
10 3.577414 1 O s 103 -3.593194 5 C py
40 2.900461 2 N pz 275 -2.690129 13 H s
Vector 180 Occ=0.000000D+00 E= 1.951616D+00
MO Center= -4.3D-01, -7.7D-01, 9.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.272056 6 N s 83 3.991461 4 H s
275 3.730273 13 H s 10 -3.457107 1 O s
64 -3.345330 3 O s 101 2.987579 5 C s
155 2.429715 7 N s 104 -2.239805 5 C pz
67 -2.134105 3 O pz 265 -1.958040 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007317D+00
MO Center= -2.3D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.154622 1 O s 39 5.650485 2 N py
37 -3.801022 2 N s 41 3.636533 2 N s
12 3.097978 1 O py 103 -2.839364 5 C py
38 -2.802861 2 N px 128 2.620110 6 N s
159 2.294842 7 N s 11 -2.055298 1 O px
Vector 182 Occ=0.000000D+00 E= 2.046327D+00
MO Center= -1.0D+00, -5.3D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.369970 3 O s 41 6.812446 2 N s
37 -6.778077 2 N s 38 3.771695 2 N px
40 -3.685254 2 N pz 65 3.406124 3 O px
103 2.552438 5 C py 246 2.553140 11 N s
196 -2.447104 9 C s 128 -2.327495 6 N s
Vector 183 Occ=0.000000D+00 E= 2.145885D+00
MO Center= -3.3D-01, -1.0D+00, 9.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.012158 2 N s 37 -4.122486 2 N s
68 -3.262205 3 O s 196 -3.145611 9 C s
108 -2.773823 5 C pz 12 2.228078 1 O py
159 -2.234951 7 N s 10 2.078782 1 O s
83 2.061492 4 H s 44 1.932474 2 N pz
Vector 184 Occ=0.000000D+00 E= 2.170997D+00
MO Center= 4.2D-01, 4.7D-01, -9.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.802465 2 N s 132 -1.965415 6 N s
206 -1.856167 9 C d -1 174 -1.606266 8 H s
249 1.614042 11 N pz 221 -1.589148 10 O py
14 -1.556696 1 O s 107 1.547637 5 C py
115 -1.555012 5 C d -1 196 -1.350741 9 C s
Vector 185 Occ=0.000000D+00 E= 2.209689D+00
MO Center= -1.0D-01, -4.6D-01, 3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.445806 6 N s 159 -2.917677 7 N s
196 2.300855 9 C s 10 2.032569 1 O s
105 -1.861483 5 C s 246 -1.778098 11 N s
118 1.764181 5 C d 2 64 -1.713149 3 O s
103 -1.590193 5 C py 116 1.564454 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.279822D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.797720 10 O s 192 9.453012 9 C s
195 -5.023108 9 C pz 159 -4.846897 7 N s
222 -4.710112 10 O pz 223 -4.664005 10 O s
132 4.159945 6 N s 104 -3.453087 5 C pz
128 -3.160268 6 N s 155 2.940298 7 N s
Vector 187 Occ=0.000000D+00 E= 2.321695D+00
MO Center= -3.9D-01, -9.5D-01, 9.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.045015 1 O s 43 2.832001 2 N py
192 -2.338750 9 C s 68 -2.072556 3 O s
219 1.553297 10 O s 67 1.460453 3 O pz
44 1.401468 2 N pz 41 -1.390512 2 N s
107 -1.357857 5 C py 12 1.203292 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391477D+00
MO Center= 5.5D-01, 3.5D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.442476 9 C px 192 1.211713 9 C s
14 -1.041940 1 O s 43 -1.000843 2 N py
41 0.993323 2 N s 185 -0.952460 9 C px
276 -0.832975 13 H s 42 0.812569 2 N px
68 0.807461 3 O s 191 0.693241 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.441285D+00
MO Center= -8.4D-01, -1.3D+00, 2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.460741 2 N s 68 -3.508025 3 O s
14 -3.023418 1 O s 37 1.989870 2 N s
101 -1.984512 5 C s 108 -1.855887 5 C pz
83 1.842433 4 H s 44 1.683241 2 N pz
107 1.675197 5 C py 275 1.633119 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481783D+00
MO Center= -6.0D-02, -2.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.993416 3 O s 42 1.891555 2 N px
14 -1.749376 1 O s 43 -1.447687 2 N py
159 1.420851 7 N s 132 -1.291320 6 N s
98 1.138767 5 C px 250 -1.060844 11 N s
265 -1.016222 12 H s 100 0.777280 5 C pz
Vector 191 Occ=0.000000D+00 E= 2.602908D+00
MO Center= 3.9D-01, 6.4D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.698815 7 N s 265 4.367216 12 H s
132 4.320272 6 N s 248 4.134641 11 N py
105 -3.820195 5 C s 101 -3.782248 5 C s
174 -3.779354 8 H s 157 3.534123 7 N py
250 2.756239 11 N s 196 2.136187 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776904D+00
MO Center= 2.8D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.486601 7 N s 132 -7.481238 6 N s
250 6.682828 11 N s 192 -6.044179 9 C s
246 4.966786 11 N s 174 4.491293 8 H s
41 -4.277162 2 N s 157 -4.242711 7 N py
248 3.449431 11 N py 101 -3.140296 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832837D+00
MO Center= 4.0D-01, 3.1D-01, -7.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.040098 7 N s 132 0.984872 6 N s
250 -0.761708 11 N s 128 0.723934 6 N s
200 -0.674957 9 C d -2 41 0.616330 2 N s
275 -0.511385 13 H s 109 0.497004 5 C d -2
113 -0.427648 5 C d 2 205 0.428294 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.858111D+00
MO Center= 3.0D-01, 1.6D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.389546 11 N s 132 -1.234275 6 N s
159 1.026218 7 N s 64 1.002929 3 O s
41 0.995206 2 N s 192 -0.911874 9 C s
103 0.810858 5 C py 10 -0.661296 1 O s
102 -0.664485 5 C px 196 -0.631347 9 C s
Vector 195 Occ=0.000000D+00 E= 2.877344D+00
MO Center= 5.4D-01, 5.2D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.907865 11 N s 246 -3.061678 11 N s
159 -2.977722 7 N s 192 2.731590 9 C s
132 2.443285 6 N s 128 -2.373192 6 N s
105 -2.325696 5 C s 155 2.322365 7 N s
219 -2.101933 10 O s 196 1.891464 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912536D+00
MO Center= 3.0D-01, 1.0D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.214743 7 N s 101 0.919388 5 C s
132 -0.842796 6 N s 41 -0.741256 2 N s
192 -0.734871 9 C s 83 0.573042 4 H s
135 0.568116 6 N pz 250 -0.566047 11 N s
200 -0.554082 9 C d -2 105 0.548525 5 C s
Vector 197 Occ=0.000000D+00 E= 2.943486D+00
MO Center= 3.3D-01, -7.9D-03, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.459942 5 C s 128 -2.737795 6 N s
37 -2.323429 2 N s 41 2.137488 2 N s
246 -2.039672 11 N s 155 2.020581 7 N s
132 -1.541629 6 N s 190 -1.420627 9 C py
250 1.426016 11 N s 223 -1.346282 10 O s
Vector 198 Occ=0.000000D+00 E= 3.004219D+00
MO Center= 3.3D-01, 5.4D-01, -7.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.480817 7 N s 128 4.271892 6 N s
103 -2.839343 5 C py 37 -2.013426 2 N s
250 -1.859509 11 N s 130 -1.847731 6 N py
249 -1.779815 11 N pz 99 -1.703575 5 C py
41 1.621871 2 N s 190 1.626906 9 C py
Vector 199 Occ=0.000000D+00 E= 3.009857D+00
MO Center= 4.7D-01, 4.4D-01, -9.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.438444 7 N s 128 -1.763867 6 N s
103 1.184768 5 C py 190 -0.998957 9 C py
37 0.928812 2 N s 249 0.906685 11 N pz
130 0.831662 6 N py 41 -0.755585 2 N s
40 -0.712388 2 N pz 99 0.713529 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083057D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.912116 7 N s 250 -2.044327 11 N s
101 1.944004 5 C s 157 -1.746436 7 N py
206 -1.607956 9 C d -1 194 -1.572376 9 C py
132 -1.475105 6 N s 161 -1.308741 7 N py
198 -1.191388 9 C py 174 1.125667 8 H s
Vector 201 Occ=0.000000D+00 E= 3.117851D+00
MO Center= 4.5D-01, 2.6D-02, -7.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.195020 9 C s 132 -2.787746 6 N s
128 -2.738882 6 N s 265 -2.237074 12 H s
37 2.220143 2 N s 103 2.206556 5 C py
248 -2.041237 11 N py 159 1.879499 7 N s
99 1.771032 5 C py 250 -1.521361 11 N s
Vector 202 Occ=0.000000D+00 E= 3.134091D+00
MO Center= 1.7D-01, 5.6D-02, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.508939 5 C s 159 -3.284499 7 N s
192 -3.179226 9 C s 249 -3.165290 11 N pz
104 -2.370408 5 C pz 41 -2.092445 2 N s
132 2.049226 6 N s 246 -1.817660 11 N s
196 1.757781 9 C s 247 1.746258 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183929D+00
MO Center= 7.1D-03, 1.6D+00, -6.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.894435 7 N px 159 -0.797880 7 N s
148 -0.739722 7 N px 132 0.587155 6 N s
154 0.577518 7 N pz 250 0.559503 11 N s
105 -0.522198 5 C s 177 0.501099 8 H px
125 0.496287 6 N px 129 -0.492920 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224611D+00
MO Center= 3.1D-03, 5.7D-02, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.225541 11 N s 246 3.187271 11 N s
248 2.847479 11 N py 101 -2.695505 5 C s
104 2.513088 5 C pz 37 -2.280401 2 N s
265 2.201018 12 H s 159 -2.081522 7 N s
132 1.994166 6 N s 105 -1.891848 5 C s
Vector 205 Occ=0.000000D+00 E= 3.233687D+00
MO Center= -2.2D-03, 5.1D-02, 2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.081345 2 N s 250 -4.065623 11 N s
132 -3.785460 6 N s 248 -3.785505 11 N py
155 -2.752302 7 N s 196 -2.555472 9 C s
37 -2.476646 2 N s 161 -2.376777 7 N py
105 2.236349 5 C s 195 2.201959 9 C pz
Vector 206 Occ=0.000000D+00 E= 3.301336D+00
MO Center= 3.9D-01, 1.5D-01, -7.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.428127 11 N s 219 -3.927184 10 O s
37 -3.617367 2 N s 195 -2.983101 9 C pz
248 2.861574 11 N py 191 -2.557312 9 C pz
104 2.046723 5 C pz 100 1.786076 5 C pz
155 1.682799 7 N s 194 1.541793 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332292D+00
MO Center= 6.9D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.773634 11 N px 268 0.694540 12 H px
41 -0.686852 2 N s 239 -0.634985 11 N px
132 0.611100 6 N s 38 -0.590743 2 N px
245 0.491256 11 N pz 250 0.482300 11 N s
248 0.428951 11 N py 271 -0.418424 12 H px
Vector 208 Occ=0.000000D+00 E= 3.399098D+00
MO Center= -4.9D-01, -7.7D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.972238 2 N s 14 -1.265038 1 O s
38 1.190905 2 N px 132 1.093326 6 N s
159 -1.016062 7 N s 34 -0.992200 2 N px
101 -0.997129 5 C s 105 -0.937848 5 C s
43 -0.924519 2 N py 246 0.893252 11 N s
Vector 209 Occ=0.000000D+00 E= 3.423700D+00
MO Center= -5.0D-01, -4.0D-01, 9.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.784785 2 N s 246 2.701255 11 N s
159 -2.490555 7 N s 132 2.141379 6 N s
101 -2.089399 5 C s 223 -1.137319 10 O s
195 -1.128361 9 C pz 68 -1.011622 3 O s
135 -1.001166 6 N pz 250 0.916086 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433224D+00
MO Center= -2.7D-01, 7.7D-01, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.957855 2 N s 246 1.279400 11 N s
159 -1.156806 7 N s 132 1.025712 6 N s
101 -0.906864 5 C s 125 0.841051 6 N px
108 -0.820139 5 C pz 196 -0.791486 9 C s
68 -0.697591 3 O s 121 -0.632917 6 N px
Vector 211 Occ=0.000000D+00 E= 3.467025D+00
MO Center= -6.1D-01, -5.1D-01, 1.5D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.628671 7 N s 132 -2.879785 6 N s
135 1.903973 6 N pz 101 1.732176 5 C s
39 -1.396977 2 N py 134 -1.388127 6 N py
252 1.125858 11 N py 43 -1.105592 2 N py
41 -1.062456 2 N s 265 -1.057350 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500950D+00
MO Center= 6.4D-02, 2.4D-01, -2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.166429 6 N s 159 -4.263903 7 N s
192 1.665062 9 C s 162 -1.520022 7 N pz
175 -1.489937 8 H s 161 1.460590 7 N py
219 -1.280260 10 O s 266 1.271005 12 H s
196 1.176452 9 C s 135 -1.160536 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537616D+00
MO Center= -6.9D-01, -5.7D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.438392 7 N s 41 -1.222891 2 N s
250 -0.929888 11 N s 132 -0.895347 6 N s
44 -0.887394 2 N pz 266 0.868609 12 H s
86 -0.861923 4 H px 104 0.793840 5 C pz
155 -0.779475 7 N s 249 0.775342 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565218D+00
MO Center= -1.0D-02, -1.8D-01, -8.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.846005 7 N s 132 -3.347295 6 N s
192 -1.423766 9 C s 249 1.298098 11 N pz
104 1.246518 5 C pz 247 -1.170000 11 N px
68 -1.163006 3 O s 266 1.161732 12 H s
219 1.054343 10 O s 135 1.047568 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.574952D+00
MO Center= -1.1D-01, 1.7D-01, 3.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.070190 6 N s 159 -1.998827 7 N s
249 -1.049078 11 N pz 192 0.966034 9 C s
156 0.709786 7 N px 152 -0.702732 7 N px
246 -0.701399 11 N s 68 0.694475 3 O s
102 0.693282 5 C px 101 0.672845 5 C s
Vector 216 Occ=0.000000D+00 E= 3.630204D+00
MO Center= 6.7D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.133652 11 N px 243 -0.833612 11 N px
249 0.836057 11 N pz 268 0.731789 12 H px
159 0.713658 7 N s 41 0.706408 2 N s
132 -0.662856 6 N s 239 0.643469 11 N px
271 -0.530625 12 H px 102 -0.526823 5 C px
Vector 217 Occ=0.000000D+00 E= 3.636462D+00
MO Center= -3.1D-01, -3.6D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.911348 2 N s 132 3.155609 6 N s
159 -2.974921 7 N s 101 -2.892191 5 C s
105 -2.734495 5 C s 155 2.428413 7 N s
41 2.210308 2 N s 196 2.194823 9 C s
104 -2.008070 5 C pz 192 1.936889 9 C s
Vector 218 Occ=0.000000D+00 E= 3.699110D+00
MO Center= -5.9D-02, -2.0D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.913351 5 C s 37 -2.736265 2 N s
159 2.411476 7 N s 155 -2.179179 7 N s
192 2.025294 9 C s 105 1.676030 5 C s
266 -1.670005 12 H s 104 1.618602 5 C pz
115 -1.529237 5 C d -1 158 -1.511829 7 N pz
Vector 219 Occ=0.000000D+00 E= 3.720550D+00
MO Center= -3.5D-01, -1.5D+00, 9.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.005838 5 C s 155 -1.892785 7 N s
276 -1.622429 13 H s 159 1.455927 7 N s
246 -1.408477 11 N s 14 1.372182 1 O s
266 -1.336104 12 H s 41 -1.248871 2 N s
128 1.179784 6 N s 132 -1.132993 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730102D+00
MO Center= -3.9D-01, 4.7D-01, 6.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.700897 2 N s 246 -2.161537 11 N s
192 1.909009 9 C s 196 1.703754 9 C s
105 -1.609407 5 C s 159 -1.564559 7 N s
104 -1.469206 5 C pz 14 -1.398154 1 O s
101 -1.348350 5 C s 84 1.295892 4 H s
Vector 221 Occ=0.000000D+00 E= 3.744891D+00
MO Center= -5.2D-01, -6.2D-01, 1.2D+00, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.780796 11 N s 132 2.687661 6 N s
192 2.537476 9 C s 155 -2.504529 7 N s
159 -2.243452 7 N s 128 1.753564 6 N s
84 -1.627031 4 H s 104 -1.538005 5 C pz
103 -1.380516 5 C py 157 1.342777 7 N py
Vector 222 Occ=0.000000D+00 E= 3.835783D+00
MO Center= 4.8D-01, 4.7D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.663475 9 C s 248 -2.829131 11 N py
101 2.715285 5 C s 246 -2.702274 11 N s
159 -1.915945 7 N s 196 1.896002 9 C s
157 1.868404 7 N py 128 -1.839823 6 N s
132 1.759180 6 N s 252 -1.750087 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849313D+00
MO Center= 3.6D-01, -1.5D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.673984 7 N s 132 5.380125 6 N s
101 -4.478645 5 C s 105 -2.780016 5 C s
249 2.768524 11 N pz 250 2.146985 11 N s
196 2.088911 9 C s 246 1.869593 11 N s
158 -1.846409 7 N pz 135 -1.815673 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.914064D+00
MO Center= -4.3D-01, -4.1D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.883112 6 N s 159 -4.132279 7 N s
246 -2.260300 11 N s 250 -2.036995 11 N s
192 1.839675 9 C s 196 1.704882 9 C s
128 1.615546 6 N s 10 -1.527325 1 O s
155 -1.477147 7 N s 35 -1.451736 2 N py
Vector 225 Occ=0.000000D+00 E= 4.088082D+00
MO Center= -2.8D-01, 1.4D-02, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.271575 6 N s 101 -2.442538 5 C s
159 2.277690 7 N s 155 -2.201673 7 N s
132 -1.499058 6 N s 158 -1.450556 7 N pz
246 -1.337108 11 N s 103 -1.288652 5 C py
41 1.229816 2 N s 131 -1.201642 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262829D+00
MO Center= -3.2D-01, 1.8D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.685645 6 N s 159 4.979231 7 N s
155 -4.074579 7 N s 132 -3.903775 6 N s
37 -2.259058 2 N s 158 -2.022630 7 N pz
131 -1.668546 6 N pz 192 1.578453 9 C s
99 -1.502611 5 C py 41 1.458020 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316965D+00
MO Center= -3.1D-02, 1.4D+00, -5.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.520933 6 N s 155 -1.507966 7 N s
159 1.428698 7 N s 128 1.399725 6 N s
192 1.192437 9 C s 196 -1.159489 9 C s
105 1.081079 5 C s 219 -0.858617 10 O s
174 0.664340 8 H s 165 0.646450 7 N d 0
Vector 228 Occ=0.000000D+00 E= 4.325410D+00
MO Center= 2.6D-01, 1.2D+00, -8.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.158712 6 N s 159 -2.703281 7 N s
192 -2.355946 9 C s 196 2.005899 9 C s
105 -1.978162 5 C s 155 1.958048 7 N s
219 1.852272 10 O s 174 -1.418400 8 H s
128 -1.178453 6 N s 246 1.148138 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362578D+00
MO Center= -1.2D-01, 4.4D-01, 4.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.800067 5 C s 37 -4.440533 2 N s
155 2.252311 7 N s 159 -2.036935 7 N s
103 -1.875450 5 C py 128 -1.668588 6 N s
246 -1.476987 11 N s 40 1.467081 2 N pz
158 1.441036 7 N pz 131 1.183607 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412667D+00
MO Center= -2.6D-01, 9.8D-01, 7.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.566124 6 N d -2 163 0.453025 7 N d -2
140 -0.424860 6 N d 2 137 0.419829 6 N d -1
42 0.402483 2 N px 141 -0.385892 6 N d -2
47 0.326609 2 N d 0 275 -0.325740 13 H s
102 -0.309828 5 C px 10 0.302181 1 O s
Vector 231 Occ=0.000000D+00 E= 4.459714D+00
MO Center= 8.6D-02, -3.1D-01, -1.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.593100 2 N py 256 0.578466 11 N d 0
67 0.543801 3 O pz 102 0.537350 5 C px
39 0.477334 2 N py 54 0.479595 2 N d 2
49 -0.472850 2 N d 2 14 0.469804 1 O s
10 0.457085 1 O s 38 -0.426469 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484028D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.623947 5 C s 41 0.585022 2 N s
45 0.554461 2 N d -2 50 -0.521740 2 N d -2
64 0.516189 3 O s 46 0.370023 2 N d -1
40 -0.332947 2 N pz 136 0.325733 6 N d -2
167 0.326263 7 N d 2 53 -0.319169 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.526779D+00
MO Center= -1.5D-01, 2.6D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.903286 5 C s 128 -4.776485 6 N s
103 1.834152 5 C py 155 1.840457 7 N s
246 -1.411387 11 N s 252 -1.228649 11 N py
130 1.076671 6 N py 196 0.971926 9 C s
131 0.961443 6 N pz 37 -0.944470 2 N s
Vector 234 Occ=0.000000D+00 E= 4.543184D+00
MO Center= -7.0D-02, 3.3D-01, -7.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.405053 5 C s 128 -1.021964 6 N s
246 -0.644440 11 N s 129 -0.533628 6 N px
41 -0.518917 2 N s 47 0.490920 2 N d 0
138 -0.484501 6 N d 0 170 0.479594 7 N d 0
158 0.463436 7 N pz 10 0.460372 1 O s
Vector 235 Occ=0.000000D+00 E= 4.572831D+00
MO Center= -1.0D-01, -1.0D+00, 7.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.295960 5 C s 37 -2.248497 2 N s
128 -2.228751 6 N s 246 -2.114819 11 N s
105 1.794235 5 C s 14 -1.250008 1 O s
9 -1.095178 1 O pz 250 -1.057361 11 N s
192 1.036653 9 C s 43 -0.980318 2 N py
Vector 236 Occ=0.000000D+00 E= 4.575632D+00
MO Center= -6.2D-02, 7.1D-01, -2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.766127 5 C s 41 1.229012 2 N s
105 1.161473 5 C s 196 -1.152653 9 C s
68 -1.104120 3 O s 108 -0.861038 5 C pz
42 -0.812165 2 N px 128 -0.798023 6 N s
37 -0.744421 2 N s 44 0.649608 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.604522D+00
MO Center= -6.2D-01, -3.4D-01, 9.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.346616 5 C s 128 -2.810891 6 N s
105 2.486184 5 C s 155 2.221295 7 N s
196 -2.163192 9 C s 68 -1.649039 3 O s
159 -1.639642 7 N s 37 -1.380188 2 N s
108 -1.386288 5 C pz 131 1.356797 6 N pz
Vector 238 Occ=0.000000D+00 E= 4.625513D+00
MO Center= 3.4D-01, 5.0D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.386334 6 N s 159 -2.962664 7 N s
155 2.705496 7 N s 246 -2.197190 11 N s
130 -1.589039 6 N py 134 1.543624 6 N py
135 -1.454136 6 N pz 131 1.376423 6 N pz
158 1.267500 7 N pz 43 1.245900 2 N py
Vector 239 Occ=0.000000D+00 E= 4.651339D+00
MO Center= 7.7D-01, 3.5D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.956639 10 O px 212 -0.766894 10 O px
220 -0.694004 10 O px 218 0.566088 10 O pz
41 0.506512 2 N s 214 -0.456277 10 O pz
68 -0.448576 3 O s 101 -0.447715 5 C s
43 0.418126 2 N py 222 -0.412771 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.675820D+00
MO Center= 3.0D-02, -9.4D-02, 9.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.648573 5 C s 246 -0.624292 11 N s
250 -0.562483 11 N s 105 0.555227 5 C s
108 -0.557495 5 C pz 141 0.525947 6 N d -2
52 -0.520826 2 N d 0 196 -0.515298 9 C s
192 0.507671 9 C s 114 0.480432 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.691942D+00
MO Center= -2.7D-01, 1.1D+00, 6.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.189028 6 N s 159 -5.167298 7 N s
155 -2.078800 7 N s 37 -2.031648 2 N s
192 1.936967 9 C s 103 -1.587978 5 C py
130 -1.585333 6 N py 128 1.517381 6 N s
195 1.349271 9 C pz 162 -1.301137 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735336D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.152303 5 C s 216 0.780885 10 O px
105 0.686299 5 C s 132 -0.667379 6 N s
37 -0.653698 2 N s 212 -0.609314 10 O px
159 0.592087 7 N s 128 -0.571485 6 N s
116 -0.514877 5 C d 0 259 -0.512029 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.769388D+00
MO Center= -4.2D-01, -5.9D-01, 9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.119139 5 C s 105 1.279806 5 C s
246 -1.208644 11 N s 41 -1.047108 2 N s
159 1.043245 7 N s 132 -0.928585 6 N s
104 -0.860114 5 C pz 250 -0.691734 11 N s
44 0.678312 2 N pz 61 -0.623422 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806887D+00
MO Center= 1.6D-01, 1.0D+00, -6.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.476870 7 N s 132 2.387068 6 N s
105 -2.280098 5 C s 192 -1.886804 9 C s
128 -1.858262 6 N s 159 -1.852208 7 N s
104 -1.523911 5 C pz 37 1.355643 2 N s
196 1.334009 9 C s 195 -1.264481 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.829319D+00
MO Center= 4.2D-01, -1.1D-01, -6.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.637582 5 C s 41 -2.277101 2 N s
37 -1.890553 2 N s 128 -1.816643 6 N s
132 1.790608 6 N s 104 1.385106 5 C pz
155 1.326435 7 N s 40 1.276270 2 N pz
103 -1.143253 5 C py 260 1.003928 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882158D+00
MO Center= 6.2D-01, -3.5D-01, -8.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.229643 5 C s 246 -1.519967 11 N s
41 -1.301852 2 N s 248 1.157883 11 N py
266 1.121041 12 H s 261 -1.000846 11 N d 0
37 -0.958547 2 N s 196 0.908474 9 C s
262 -0.860476 11 N d 1 249 -0.818647 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.943497D+00
MO Center= -3.4D-01, 4.4D-01, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.993769 2 N s 128 -1.882314 6 N s
159 -1.809766 7 N s 132 1.775428 6 N s
10 1.289881 1 O s 131 1.151319 6 N pz
104 -1.045160 5 C pz 103 0.963558 5 C py
39 0.954412 2 N py 100 -0.829636 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.991042D+00
MO Center= -2.5D-01, 5.4D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.530400 6 N s 159 -3.453638 7 N s
155 2.137736 7 N s 246 2.111006 11 N s
158 1.933468 7 N pz 131 1.827430 6 N pz
101 -1.523818 5 C s 130 -1.506620 6 N py
128 -1.449394 6 N s 64 -1.305433 3 O s
Vector 249 Occ=0.000000D+00 E= 4.995936D+00
MO Center= -2.4D-01, -8.5D-01, 7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.563372 6 N s 159 -1.289039 7 N s
132 1.212311 6 N s 10 -1.102168 1 O s
103 -0.989646 5 C py 118 0.978757 5 C d 2
249 -0.978083 11 N pz 260 -0.960646 11 N d -1
130 -0.937913 6 N py 194 0.917826 9 C py
Vector 250 Occ=0.000000D+00 E= 5.085320D+00
MO Center= 7.0D-02, 2.5D-02, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.449332 5 C pz 265 2.260433 12 H s
155 -2.203839 7 N s 250 2.078250 11 N s
41 -2.048965 2 N s 37 -1.972140 2 N s
105 -1.645328 5 C s 248 1.647738 11 N py
108 1.447857 5 C pz 246 1.417435 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137050D+00
MO Center= 4.8D-01, 5.1D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.524885 7 N s 132 -2.583697 6 N s
194 -1.737937 9 C py 157 -1.703855 7 N py
174 1.626666 8 H s 37 -1.451757 2 N s
206 -1.348680 9 C d -1 250 -1.315736 11 N s
245 1.263207 11 N pz 161 -1.229993 7 N py
Vector 252 Occ=0.000000D+00 E= 5.214461D+00
MO Center= -6.6D-01, -7.2D-01, 1.3D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.045502 3 O s 159 1.821973 7 N s
68 -1.645669 3 O s 132 -1.635119 6 N s
100 -1.095206 5 C pz 36 -1.076339 2 N pz
83 -1.015445 4 H s 61 0.887394 3 O px
265 -0.869862 12 H s 115 0.845764 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.330323D+00
MO Center= -4.4D-03, -2.8D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.929184 9 C s 14 1.785330 1 O s
155 -1.650383 7 N s 10 -1.562032 1 O s
68 -1.559771 3 O s 174 1.117296 8 H s
101 1.092711 5 C s 196 1.078766 9 C s
37 -1.041262 2 N s 64 1.025979 3 O s
Vector 254 Occ=0.000000D+00 E= 5.419725D+00
MO Center= 1.0D-01, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.888016 7 N s 265 2.777860 12 H s
174 -2.544297 8 H s 128 -2.384122 6 N s
250 2.395840 11 N s 249 1.544974 11 N pz
248 1.520084 11 N py 14 1.433328 1 O s
172 -1.429160 7 N d 2 101 -1.394916 5 C s
Vector 255 Occ=0.000000D+00 E= 5.558660D+00
MO Center= 2.3D-01, -4.5D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.012487 7 N s 246 -4.629047 11 N s
132 4.562457 6 N s 68 2.208502 3 O s
196 1.720176 9 C s 161 1.698749 7 N py
192 1.584763 9 C s 14 -1.459315 1 O s
128 1.343556 6 N s 64 -1.289766 3 O s
Vector 256 Occ=0.000000D+00 E= 5.596915D+00
MO Center= -2.0D-01, 7.9D-01, 2.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.139360 6 N s 246 -1.852043 11 N s
159 -1.545395 7 N s 103 -1.519667 5 C py
132 1.068604 6 N s 154 -1.070383 7 N pz
14 -1.042066 1 O s 68 1.001804 3 O s
127 -0.994377 6 N pz 130 -0.989061 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768169D+00
MO Center= 6.3D-01, 2.2D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.314801 7 N s 132 5.181254 6 N s
219 -4.949146 10 O s 192 3.796784 9 C s
196 3.037802 9 C s 41 -2.258434 2 N s
105 -2.243029 5 C s 191 -2.232211 9 C pz
195 -1.925660 9 C pz 218 -1.706423 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823565D+00
MO Center= -7.9D-01, -7.7D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.474265 3 O pz 159 -1.351008 7 N s
219 1.295224 10 O s 132 1.281431 6 N s
68 1.192405 3 O s 34 -1.090961 2 N px
41 -1.091411 2 N s 36 0.954861 2 N pz
8 0.871503 1 O py 59 -0.867105 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.857903D+00
MO Center= 2.1D-01, -5.4D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.549880 10 O s 192 -2.456629 9 C s
159 2.442904 7 N s 104 2.235614 5 C pz
132 -2.108618 6 N s 105 1.997301 5 C s
196 -1.882259 9 C s 37 -1.815170 2 N s
191 1.779057 9 C pz 246 1.698981 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411320D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.852578 10 O d -2 228 0.554406 10 O d -1
231 -0.483811 10 O d 2 232 -0.455780 10 O d -2
233 -0.295801 10 O d -1 236 0.259191 10 O d 2
205 0.217234 9 C d -2 206 0.148095 9 C d -1
247 0.124211 11 N px 230 0.122702 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.455452D+00
MO Center= -8.7D-01, -1.0D+00, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.876587 7 N s 40 0.704890 2 N pz
10 0.700786 1 O s 39 0.692027 2 N py
103 -0.686520 5 C py 72 0.583629 3 O d -2
38 -0.576169 2 N px 128 0.545284 6 N s
37 -0.523087 2 N s 73 0.514258 3 O d -1
Vector 262 Occ=0.000000D+00 E= 6.467296D+00
MO Center= 7.3D-01, -6.5D-02, -1.2D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.362378 5 C s 159 -1.285917 7 N s
196 1.288654 9 C s 132 1.141906 6 N s
41 -1.063257 2 N s 155 0.966316 7 N s
195 -0.925097 9 C pz 219 -0.899469 10 O s
128 -0.799105 6 N s 105 -0.701024 5 C s
Vector 263 Occ=0.000000D+00 E= 6.477452D+00
MO Center= 2.6D-01, -9.6D-01, 4.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.091962 5 C s 105 1.790163 5 C s
246 -1.398790 11 N s 196 -1.258713 9 C s
195 1.192229 9 C pz 37 -1.180162 2 N s
219 1.109014 10 O s 155 -0.818872 7 N s
250 -0.755286 11 N s 41 -0.732971 2 N s
Vector 264 Occ=0.000000D+00 E= 6.504727D+00
MO Center= -5.8D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.074597 11 N s 41 -0.884234 2 N s
159 -0.881561 7 N s 155 0.807001 7 N s
19 0.732279 1 O d -1 73 -0.685171 3 O d -1
10 -0.654834 1 O s 128 -0.632015 6 N s
195 -0.556412 9 C pz 108 0.545059 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.522578D+00
MO Center= -8.7D-01, -1.1D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.888114 5 C s 37 1.730300 2 N s
41 1.280358 2 N s 105 -1.171615 5 C s
196 0.767557 9 C s 39 0.746922 2 N py
132 0.684587 6 N s 104 -0.657937 5 C pz
159 -0.654522 7 N s 76 0.648534 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.626686D+00
MO Center= -1.1D+00, -7.9D-01, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.554478 3 O s 159 -1.070917 7 N s
68 0.977553 3 O s 128 -0.964468 6 N s
65 0.948684 3 O px 246 0.900208 11 N s
103 0.815039 5 C py 72 0.722424 3 O d -2
83 -0.713170 4 H s 10 -0.698646 1 O s
Vector 267 Occ=0.000000D+00 E= 6.677133D+00
MO Center= 1.3D+00, 7.7D-01, -2.5D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.856357 10 O d 0 234 -0.660569 10 O d 0
230 -0.554653 10 O d 1 220 -0.502699 10 O px
207 -0.495610 9 C d 0 231 -0.427320 10 O d 2
235 0.426041 10 O d 1 10 0.385841 1 O s
159 -0.353769 7 N s 236 0.327747 10 O d 2
Vector 268 Occ=0.000000D+00 E= 6.691034D+00
MO Center= -5.1D-01, -1.4D+00, 1.4D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.823803 7 N s 10 1.729678 1 O s
41 1.412189 2 N s 39 1.335723 2 N py
14 1.164055 1 O s 101 -1.148311 5 C s
132 1.110198 6 N s 40 -1.084757 2 N pz
11 -1.074521 1 O px 104 -1.077564 5 C pz
Vector 269 Occ=0.000000D+00 E= 6.764736D+00
MO Center= -1.3D+00, -6.7D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.738878 3 O s 68 2.693041 3 O s
39 -1.616118 2 N py 37 -1.606364 2 N s
159 -1.549401 7 N s 14 -1.495721 1 O s
38 1.381566 2 N px 65 1.223053 3 O px
10 -1.181995 1 O s 83 -1.152189 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777199D+00
MO Center= -2.4D-01, -1.9D+00, 1.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.184178 2 N s 10 -2.250116 1 O s
14 -1.917533 1 O s 43 -1.088786 2 N py
192 1.049221 9 C s 196 0.978624 9 C s
132 0.958029 6 N s 103 0.861432 5 C py
12 -0.843402 1 O py 275 0.825919 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853292D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.545208 9 C s 219 -2.567410 10 O s
132 2.345486 6 N s 159 -2.183263 7 N s
223 -1.700448 10 O s 222 -1.520056 10 O pz
196 1.204447 9 C s 250 -1.086858 11 N s
246 -1.049652 11 N s 230 0.875834 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898594D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.303851 9 C d -1 221 1.066159 10 O py
228 -0.967550 10 O d -1 233 0.945228 10 O d -1
246 0.835292 11 N s 248 0.825010 11 N py
192 -0.619932 9 C s 205 -0.616891 9 C d -2
157 0.515914 7 N py 209 0.501009 9 C d 2
Vector 273 Occ=0.000000D+00 E= 6.989876D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.488979 1 O s 68 -2.403841 3 O s
275 1.719310 13 H s 12 1.650317 1 O py
43 1.623207 2 N py 39 1.277838 2 N py
67 1.259205 3 O pz 38 -1.184586 2 N px
159 1.161922 7 N s 42 -1.090940 2 N px
Vector 274 Occ=0.000000D+00 E= 7.032292D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.809343 2 N s 83 -1.647918 4 H s
67 1.548525 3 O pz 159 1.451341 7 N s
132 -1.127636 6 N s 68 -1.076314 3 O s
12 -0.952068 1 O py 275 -0.834844 13 H s
64 0.818598 3 O s 91 0.762869 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352853D+01
MO Center= 1.0D-01, 1.7D-02, -1.5D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.031220 5 C s 92 -1.835663 5 C s
101 -1.694439 5 C s 246 1.273588 11 N s
192 -1.190117 9 C s 37 1.057502 2 N s
184 0.987841 9 C s 183 -0.892813 9 C s
97 -0.872343 5 C s 219 0.865380 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372690D+01
MO Center= 6.7D-01, 5.0D-01, -1.3D+00, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.051796 9 C s 183 -1.839642 9 C s
219 1.740017 10 O s 192 -1.229779 9 C s
196 1.106722 9 C s 188 -1.064940 9 C s
105 -1.018479 5 C s 93 -0.998698 5 C s
195 0.944423 9 C pz 92 0.895064 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498802D+01
MO Center= -1.9D-01, 6.4D-01, 6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.427031 5 C s 147 -1.388919 7 N s
146 1.306807 7 N s 29 -1.285632 2 N s
28 1.207022 2 N s 120 -1.154412 6 N s
119 1.086715 6 N s 128 -0.890692 6 N s
250 -0.853998 11 N s 192 0.811639 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517077D+01
MO Center= -2.4D-01, 1.6D-01, 3.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.715457 2 N s 28 1.601618 2 N s
147 1.399082 7 N s 146 -1.309174 7 N s
192 -0.621387 9 C s 250 0.624318 11 N s
104 0.550529 5 C pz 41 -0.544506 2 N s
33 0.502705 2 N s 37 -0.482296 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520579D+01
MO Center= 3.2D-02, 4.9D-01, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.389594 6 N s 238 -1.340790 11 N s
119 1.299847 6 N s 237 1.256130 11 N s
147 0.962775 7 N s 146 -0.900144 7 N s
128 -0.876431 6 N s 29 0.792165 2 N s
103 0.773978 5 C py 28 -0.738821 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528659D+01
MO Center= 2.3D-01, 3.0D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.723408 11 N s 237 1.610612 11 N s
120 1.349798 6 N s 119 -1.259539 6 N s
246 -1.029837 11 N s 128 0.892310 6 N s
147 -0.669479 7 N s 195 0.648417 9 C pz
146 0.624436 7 N s 105 0.617909 5 C s
Vector 281 Occ=0.000000D+00 E= 4.952996D+01
MO Center= -6.3D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.208451 2 N s 2 1.787349 1 O s
1 -1.709705 1 O s 56 1.520287 3 O s
55 -1.454493 3 O s 14 -1.093872 1 O s
68 -0.841179 3 O s 10 0.692495 1 O s
64 0.543274 3 O s 108 -0.538336 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956516D+01
MO Center= -8.3D-01, -1.2D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.776525 3 O s 55 1.698169 3 O s
2 1.526464 1 O s 1 -1.458891 1 O s
68 1.075889 3 O s 14 -0.896629 1 O s
64 -0.779175 3 O s 10 0.681211 1 O s
43 -0.645778 2 N py 132 0.638834 6 N s
Vector 283 Occ=0.000000D+00 E= 4.966988D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340471 10 O s 210 2.235864 10 O s
195 -0.747116 9 C pz 219 -0.703028 10 O s
128 -0.533061 6 N s 223 -0.443324 10 O s
215 0.423694 10 O s 155 0.405099 7 N s
193 0.394219 9 C px 105 -0.390329 5 C s
center of mass
--------------
x = 0.06145492 y = -0.01466111 z = -0.13276958
moments of inertia (a.u.)
------------------
1724.717948362449 -129.918013066220 530.154774179723
-129.918013066220 1364.889277540793 504.026530753435
530.154774179723 504.026530753435 979.661021458002
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.432982 -1.851952 -1.851952 3.270922
1 0 1 0 -0.508783 1.161914 1.161914 -2.832611
1 0 0 1 1.128373 3.822753 3.822753 -6.517133
2 2 0 0 -30.948136 -95.642680 -95.642680 160.337223
2 1 1 0 3.047711 -32.016950 -32.016950 67.081611
2 1 0 1 -6.847471 134.364408 134.364408 -275.576287
2 0 2 0 -10.252846 -187.606739 -187.606739 364.960633
2 0 1 1 -11.636921 126.702794 126.702794 -265.042509
2 0 0 2 -14.757105 -283.881119 -283.881119 553.005134
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.098820 -4.049405 2.360287 0.000679 0.000256 -0.000475
2 N -0.965539 -1.680426 2.253128 -0.000840 -0.000181 -0.000678
3 O -2.704428 -0.850787 3.875767 -0.000273 0.000383 -0.000219
4 H -2.072437 -1.064293 5.614798 0.000044 -0.000298 0.000120
5 C -0.147334 -0.250134 0.404299 0.000105 -0.001153 0.000184
6 N -0.756598 2.360060 0.404999 0.000779 0.001306 0.000738
7 N 0.158920 3.209961 -1.574687 0.000376 -0.000272 -0.000778
8 H -0.035588 5.099716 -2.029312 -0.000207 0.000291 -0.000099
9 C 1.584460 1.247476 -3.169929 -0.001506 0.000563 -0.000655
10 O 2.619335 1.633841 -5.069863 0.000320 0.000551 0.000097
11 N 1.235200 -0.882875 -1.622836 0.000480 -0.001918 0.001500
12 H 1.971176 -2.605890 -2.061629 0.000148 0.000305 -0.000058
13 H -1.447564 -5.162428 2.999020 -0.000105 0.000167 0.000324
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.58 |
----------------------------------------
| WALL | 0.03 | 27.65 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -522.55937452 -6.0D-05 0.00141 0.00032 0.01661 0.04272 3993.2
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33608 -0.00021
2 Stretch 1 13 0.98517 0.00009
3 Stretch 2 3 1.33296 0.00012
4 Stretch 2 5 1.31054 -0.00072
5 Stretch 3 4 0.98564 0.00016
6 Stretch 5 6 1.41838 0.00109
7 Stretch 5 11 1.34092 -0.00036
8 Stretch 6 7 1.23873 0.00029
9 Stretch 7 8 1.03368 0.00033
10 Stretch 7 9 1.53628 -0.00037
11 Stretch 9 10 1.16299 0.00016
12 Stretch 9 11 1.40545 0.00141
13 Stretch 11 12 1.01830 -0.00020
14 Bend 1 2 3 121.24286 0.00017
15 Bend 1 2 5 117.39708 -0.00029
16 Bend 2 1 13 109.07571 -0.00022
17 Bend 2 3 4 109.23590 -0.00011
18 Bend 2 5 6 119.15149 0.00017
19 Bend 2 5 11 129.29061 -0.00012
20 Bend 3 2 5 121.24862 0.00013
21 Bend 5 6 7 105.33401 0.00005
22 Bend 5 11 9 109.72181 -0.00038
23 Bend 5 11 12 127.92786 0.00030
24 Bend 6 5 11 111.55496 -0.00005
25 Bend 6 7 8 120.60581 -0.00007
26 Bend 6 7 9 114.28758 0.00007
27 Bend 7 9 10 125.97344 -0.00041
28 Bend 7 9 11 99.06560 0.00030
29 Bend 8 7 9 125.09783 -0.00000
30 Bend 9 11 12 122.34981 0.00008
31 Bend 10 9 11 134.95213 0.00011
32 Torsion 1 2 3 4 57.43224 -0.00016
33 Torsion 1 2 5 6 -171.86644 0.00017
34 Torsion 1 2 5 11 8.81369 0.00015
35 Torsion 2 5 6 7 -177.47216 0.00025
36 Torsion 2 5 11 9 177.51212 -0.00029
37 Torsion 2 5 11 12 -2.74978 -0.00011
38 Torsion 3 2 1 13 30.84547 -0.00009
39 Torsion 3 2 5 6 11.92559 0.00008
40 Torsion 3 2 5 11 -167.39428 0.00006
41 Torsion 4 3 2 5 -126.50577 -0.00008
42 Torsion 5 2 1 13 -145.36273 -0.00018
43 Torsion 5 6 7 8 179.72455 -0.00010
44 Torsion 5 6 7 9 -1.29963 -0.00010
45 Torsion 5 11 9 7 0.96988 0.00023
46 Torsion 5 11 9 10 179.88771 0.00001
47 Torsion 6 5 11 9 -1.84923 -0.00030
48 Torsion 6 5 11 12 177.88887 -0.00012
49 Torsion 6 7 9 10 -178.78155 0.00012
50 Torsion 6 7 9 11 0.27214 -0.00006
51 Torsion 7 6 5 11 1.96188 0.00027
52 Torsion 7 9 11 12 -178.78558 0.00006
53 Torsion 8 7 9 10 0.14104 0.00011
54 Torsion 8 7 9 11 179.19473 -0.00007
55 Torsion 10 9 11 12 0.13225 -0.00016
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 3995.2
Time prior to 1st pass: 3995.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5593395009 -9.92D+02 1.31D-04 4.20D-04 4008.0
d= 0,ls=0.0,diis 2 -522.5594082191 -6.87D-05 1.63D-05 7.61D-06 4021.3
d= 0,ls=0.0,diis 3 -522.5594077983 4.21D-07 9.37D-06 1.61D-05 4034.8
Total DFT energy = -522.559407798291
One electron energy = -1615.677480424287
Coulomb energy = 688.993293530128
Exchange-Corr. energy = -65.101009261786
Nuclear repulsion energy = 469.225788357653
Numeric. integr. density = 65.999998200471
Total iterative time = 39.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962499D+01
MO Center= -5.5D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029950 1 O s 41 -0.027554 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961794D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551333 3 O s 56 0.469651 3 O s
41 -0.032537 2 N s 68 0.029727 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953966D+01
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495155D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487708D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557303 7 N s 147 0.465631 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485686D+01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465694 6 N s
128 -0.031518 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480115D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075198D+01
MO Center= -7.9D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462924 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073559D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563072 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633477D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363040 2 N s 6 0.279832 1 O s
60 0.265805 3 O s 41 0.241487 2 N s
10 0.216977 1 O s 64 0.200206 3 O s
37 0.169937 2 N s 14 -0.157733 1 O s
68 -0.138513 3 O s 29 -0.130023 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568861D+00
MO Center= 1.3D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330586 7 N s 124 0.310696 6 N s
128 0.177434 6 N s 155 0.174704 7 N s
188 0.134934 9 C s 97 0.130065 5 C s
242 0.126460 11 N s 246 0.125480 11 N s
147 -0.119747 7 N s 120 -0.112831 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495449D+00
MO Center= -6.6D-01, -1.1D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.378388 3 O s 6 0.367637 1 O s
64 -0.320436 3 O s 10 0.310641 1 O s
68 0.174199 3 O s 14 -0.162448 1 O s
56 0.130607 3 O s 2 -0.126750 1 O s
35 -0.108962 2 N py 43 -0.104216 2 N py
Vector 13 Occ=2.000000D+00 E=-1.486920D+00
MO Center= 1.0D+00, 7.6D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.457087 10 O s 219 0.316492 10 O s
188 0.261822 9 C s 211 -0.158863 10 O s
124 -0.119289 6 N s 218 0.103643 10 O pz
184 -0.099365 9 C s 210 -0.099395 10 O s
191 -0.091219 9 C pz 187 -0.086371 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402842D+00
MO Center= 3.1D-01, -5.6D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380081 11 N s 246 0.252787 11 N s
97 0.240011 5 C s 151 -0.198304 7 N s
238 -0.139224 11 N s 6 -0.115905 1 O s
124 -0.108998 6 N s 10 -0.099760 1 O s
215 -0.098582 10 O s 93 -0.089660 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320309D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252703 2 N s 97 0.214218 5 C s
242 -0.212167 11 N s 37 0.209395 2 N s
60 -0.197298 3 O s 246 -0.179645 11 N s
64 -0.173077 3 O s 6 -0.168824 1 O s
41 -0.147973 2 N s 10 -0.136727 1 O s
Vector 16 Occ=2.000000D+00 E=-1.213996D+00
MO Center= -7.2D-02, 8.3D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309072 7 N s 124 -0.267566 6 N s
155 0.268513 7 N s 128 -0.256030 6 N s
33 0.185861 2 N s 37 0.141245 2 N s
196 0.135018 9 C s 99 -0.130190 5 C py
41 -0.122682 2 N s 6 -0.119674 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110347D+00
MO Center= 2.7D-01, 4.5D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359138 7 N s 132 -0.284625 6 N s
188 -0.218770 9 C s 196 -0.205806 9 C s
244 -0.153238 11 N py 242 0.151500 11 N s
154 0.143616 7 N pz 105 0.142466 5 C s
126 0.133841 6 N py 192 -0.129026 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085852D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235542 5 C s 33 -0.176730 2 N s
63 0.168969 3 O pz 37 -0.141325 2 N s
245 0.141569 11 N pz 60 0.136200 3 O s
64 0.127154 3 O s 101 0.117095 5 C s
36 -0.114393 2 N pz 59 0.113989 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.062024D+00
MO Center= -3.3D-01, -1.1D+00, 9.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241447 1 O py 35 -0.180775 2 N py
4 0.161659 1 O py 12 0.142711 1 O py
63 0.140012 3 O pz 34 0.136289 2 N px
31 -0.118316 2 N py 275 -0.117987 13 H s
153 -0.107966 7 N py 274 -0.106881 13 H s
Vector 20 Occ=2.000000D+00 E=-1.023925D+00
MO Center= -4.0D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.195990 11 N pz 100 0.194682 5 C pz
63 0.156604 3 O pz 188 0.152425 9 C s
34 0.149461 2 N px 96 0.132545 5 C pz
241 -0.132153 11 N pz 243 0.131189 11 N px
59 0.105391 3 O pz 249 -0.102256 11 N pz
Vector 21 Occ=2.000000D+00 E=-9.808858D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183435 7 N py 36 0.171473 2 N pz
99 0.167495 5 C py 127 0.166318 6 N pz
128 0.138313 6 N s 126 -0.134250 6 N py
174 0.131731 8 H s 149 0.127240 7 N py
154 -0.120844 7 N pz 32 0.115945 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.527708D-01
MO Center= -2.7D-01, -1.1D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158375 2 N py 98 0.150413 5 C px
125 0.134975 6 N px 36 0.132393 2 N pz
154 0.125139 7 N pz 61 0.118337 3 O px
31 0.103606 2 N py 40 0.098025 2 N pz
94 0.097020 5 C px 126 0.097010 6 N py
Vector 23 Occ=2.000000D+00 E=-9.427233D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258319 11 N py 153 0.198480 7 N py
190 -0.188976 9 C py 265 -0.187528 12 H s
240 0.175858 11 N py 159 0.142213 7 N s
149 0.132540 7 N py 264 -0.131852 12 H s
186 -0.128914 9 C py 248 0.114015 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122983D-01
MO Center= -1.9D-01, 2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.184936 7 N px 61 -0.146778 3 O px
64 0.139429 3 O s 125 0.130441 6 N px
36 -0.129476 2 N pz 156 0.127969 7 N px
148 0.119445 7 N px 127 0.107830 6 N pz
189 0.106135 9 C px 35 -0.103446 2 N py
Vector 25 Occ=2.000000D+00 E=-8.820116D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274115 1 O px 10 0.267750 1 O s
11 0.197328 1 O px 6 0.194841 1 O s
3 0.190029 1 O px 63 -0.176982 3 O pz
64 0.175261 3 O s 37 -0.149995 2 N s
60 0.143489 3 O s 275 -0.132745 13 H s
Vector 26 Occ=2.000000D+00 E=-8.548603D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432885 10 O s 215 0.294585 10 O s
218 -0.287122 10 O pz 188 -0.222959 9 C s
214 -0.207751 10 O pz 192 -0.184473 9 C s
216 0.168288 10 O px 191 0.164309 9 C pz
222 -0.148938 10 O pz 212 0.121277 10 O px
Vector 27 Occ=2.000000D+00 E=-8.195512D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.184556 10 O px 189 0.179446 9 C px
125 -0.161951 6 N px 243 0.161545 11 N px
152 -0.152831 7 N px 220 0.140543 10 O px
247 0.125179 11 N px 212 0.124300 10 O px
185 0.121235 9 C px 129 -0.119662 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012876D-01
MO Center= -4.7D-01, -7.1D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.219057 3 O px 9 0.209998 1 O pz
64 0.201953 3 O s 13 0.178388 1 O pz
65 -0.156637 3 O px 57 -0.151820 3 O px
5 0.144134 1 O pz 10 -0.140752 1 O s
34 0.129746 2 N px 60 0.113935 3 O s
Vector 29 Occ=2.000000D+00 E=-7.932305D-01
MO Center= -1.7D-01, 8.8D-01, -7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.371267 6 N s 124 0.215584 6 N s
126 0.180022 6 N py 127 0.167412 6 N pz
217 0.165091 10 O py 125 -0.151321 6 N px
101 -0.149626 5 C s 155 -0.140787 7 N s
130 0.128878 6 N py 221 0.123468 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751898D-01
MO Center= 1.5D-01, -8.0D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275356 1 O pz 13 0.243221 1 O pz
5 0.188617 1 O pz 243 -0.146791 11 N px
98 -0.143275 5 C px 7 0.125825 1 O px
216 0.117281 10 O px 247 -0.109867 11 N px
102 -0.108673 5 C px 11 0.103034 1 O px
Vector 31 Occ=2.000000D+00 E=-7.679239D-01
MO Center= -8.2D-01, -4.1D-01, 1.3D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.360416 3 O py 66 0.312240 3 O py
58 0.247954 3 O py 7 -0.142724 1 O px
105 -0.136984 5 C s 132 -0.133465 6 N s
128 -0.126502 6 N s 101 -0.123117 5 C s
159 0.118823 7 N s 11 -0.114519 1 O px
Vector 32 Occ=2.000000D+00 E=-7.038340D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354273 10 O py 221 0.286203 10 O py
213 0.243641 10 O py 128 -0.164784 6 N s
159 -0.163668 7 N s 41 0.146411 2 N s
216 -0.121866 10 O px 127 -0.116389 6 N pz
154 0.111180 7 N pz 220 -0.094493 10 O px
Vector 33 Occ=2.000000D+00 E=-6.801982D-01
MO Center= 7.4D-02, -5.3D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.194138 11 N px 34 -0.183233 2 N px
247 0.170764 11 N px 9 0.166596 1 O pz
13 0.163057 1 O pz 38 -0.162311 2 N px
216 -0.149159 10 O px 239 0.128722 11 N px
36 -0.125346 2 N pz 245 0.125341 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.648544D-01
MO Center= -1.2D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.242650 6 N px 125 0.237834 6 N px
156 -0.233243 7 N px 152 -0.222599 7 N px
34 -0.177613 2 N px 38 -0.169128 2 N px
121 0.156732 6 N px 148 -0.145201 7 N px
131 0.137515 6 N pz 158 -0.137498 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.089317D-01
MO Center= -5.9D-02, 2.2D-01, 5.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.413879 5 C px 98 0.304321 5 C px
129 -0.276554 6 N px 104 0.268979 5 C pz
125 -0.211918 6 N px 94 0.192847 5 C px
100 0.187958 5 C pz 156 0.180340 7 N px
38 -0.178950 2 N px 40 -0.177195 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.678658D-01
MO Center= 7.7D-01, 5.0D-01, -1.5D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.499537 9 C px 189 0.329206 9 C px
195 0.277151 9 C pz 247 -0.260790 11 N px
220 -0.249329 10 O px 102 0.221414 5 C px
216 -0.211529 10 O px 185 0.210288 9 C px
191 0.187865 9 C pz 132 0.185872 6 N s
Vector 37 Occ=0.000000D+00 E=-3.489508D-01
MO Center= -6.2D-01, -9.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.364202 2 N s 68 -0.739243 3 O s
37 0.623716 2 N s 64 -0.512107 3 O s
132 -0.455140 6 N s 84 0.410515 4 H s
10 -0.313503 1 O s 14 -0.306767 1 O s
60 -0.242106 3 O s 65 -0.237569 3 O px
Vector 38 Occ=0.000000D+00 E=-3.427372D-01
MO Center= -3.8D-01, -9.1D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.583878 6 N s 14 0.554184 1 O s
276 -0.466801 13 H s 10 0.455723 1 O s
68 -0.423438 3 O s 246 0.376885 11 N s
159 0.349823 7 N s 128 -0.311697 6 N s
103 0.288603 5 C py 43 0.283545 2 N py
Vector 39 Occ=0.000000D+00 E=-3.233675D-01
MO Center= 2.9D-01, 1.6D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.845260 6 N s 196 -0.667816 9 C s
41 0.661509 2 N s 155 0.563928 7 N s
37 0.503602 2 N s 246 0.498899 11 N s
192 -0.486955 9 C s 266 -0.413779 12 H s
162 -0.406424 7 N pz 14 -0.360788 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086564D-01
MO Center= -4.7D-01, -4.3D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.160918 2 N s 37 0.891634 2 N s
105 -0.763477 5 C s 159 -0.742076 7 N s
175 0.490430 8 H s 33 0.357716 2 N s
84 -0.358943 4 H s 155 -0.349646 7 N s
276 -0.320992 13 H s 250 -0.317200 11 N s
Vector 41 Occ=0.000000D+00 E=-2.899124D-01
MO Center= -1.5D-02, 8.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.670736 2 N s 175 -0.647956 8 H s
105 0.523695 5 C s 159 0.502417 7 N s
132 -0.478484 6 N s 84 -0.434692 4 H s
155 0.373906 7 N s 176 -0.357815 8 H s
267 0.334131 12 H s 37 0.315161 2 N s
Vector 42 Occ=0.000000D+00 E=-2.849374D-01
MO Center= 7.5D-02, -5.0D-01, 9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.721624 5 C s 276 -0.581176 13 H s
196 0.569037 9 C s 266 -0.538295 12 H s
192 -0.509405 9 C s 108 0.388445 5 C pz
223 -0.381125 10 O s 41 0.363420 2 N s
101 -0.318774 5 C s 135 -0.314743 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.583117D-01
MO Center= -3.7D-01, -1.1D+00, 5.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.317015 6 N s 196 -0.936309 9 C s
159 -0.838200 7 N s 84 0.678930 4 H s
276 -0.593421 13 H s 266 0.550062 12 H s
68 -0.474453 3 O s 14 0.470524 1 O s
250 -0.472220 11 N s 106 0.443654 5 C px
Vector 44 Occ=0.000000D+00 E=-2.425941D-01
MO Center= 2.0D-01, 1.7D-01, -6.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.641237 9 C s 105 -0.837870 5 C s
132 -0.828324 6 N s 192 0.800076 9 C s
108 0.685976 5 C pz 162 0.512437 7 N pz
253 0.474221 11 N pz 199 0.445841 9 C pz
250 0.441254 11 N s 106 0.372918 5 C px
Vector 45 Occ=0.000000D+00 E=-2.384538D-01
MO Center= 2.2D-01, 5.8D-01, 2.1D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.266389 9 C s 105 -1.042071 5 C s
192 0.890920 9 C s 68 -0.816039 3 O s
14 0.781909 1 O s 84 0.695741 4 H s
107 -0.668959 5 C py 276 -0.625201 13 H s
44 0.472072 2 N pz 108 -0.431696 5 C pz
Vector 46 Occ=0.000000D+00 E=-2.308547D-01
MO Center= 5.1D-01, 3.5D-01, -6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.469380 5 C pz 41 -1.270738 2 N s
106 -0.971080 5 C px 199 0.643046 9 C pz
276 -0.644995 13 H s 107 -0.635425 5 C py
196 0.601008 9 C s 159 -0.589337 7 N s
223 0.541867 10 O s 14 0.499704 1 O s
Vector 47 Occ=0.000000D+00 E=-2.135576D-01
MO Center= 2.7D-02, -1.9D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.100087 2 N s 132 -1.954952 6 N s
107 1.736038 5 C py 159 1.279488 7 N s
14 -1.134460 1 O s 101 0.979839 5 C s
196 -0.846148 9 C s 108 -0.723810 5 C pz
42 0.453904 2 N px 267 -0.434656 12 H s
Vector 48 Occ=0.000000D+00 E=-1.926400D-01
MO Center= 3.5D-02, 6.3D-01, 7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.527360 6 N s 159 -6.206998 7 N s
162 -1.953293 7 N pz 135 -1.805074 6 N pz
105 1.572755 5 C s 107 -1.418125 5 C py
161 1.261068 7 N py 41 1.095804 2 N s
252 0.983492 11 N py 196 -0.936511 9 C s
Vector 49 Occ=0.000000D+00 E=-1.897155D-01
MO Center= -3.6D-01, 1.7D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.383340 7 N s 132 3.200787 6 N s
160 1.057340 7 N px 135 -0.955295 6 N pz
162 -0.877727 7 N pz 107 -0.871496 5 C py
134 0.851992 6 N py 253 -0.852621 11 N pz
133 0.789845 6 N px 106 -0.681400 5 C px
Vector 50 Occ=0.000000D+00 E=-1.799955D-01
MO Center= -1.4D-01, -5.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.471312 6 N s 159 -2.392600 7 N s
196 -1.218862 9 C s 162 -1.164558 7 N pz
41 1.040498 2 N s 105 1.034258 5 C s
42 -0.933406 2 N px 276 0.880629 13 H s
251 0.811867 11 N px 135 -0.764729 6 N pz
Vector 51 Occ=0.000000D+00 E=-1.722829D-01
MO Center= 2.4D-01, 6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.832259 5 C pz 159 -2.324300 7 N s
250 1.924425 11 N s 68 1.454146 3 O s
132 1.378794 6 N s 84 -1.321078 4 H s
134 1.305437 6 N py 41 -1.139613 2 N s
162 -1.013720 7 N pz 199 -0.916434 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.607981D-01
MO Center= 1.9D-01, -6.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.183037 9 C s 159 -1.760454 7 N s
108 1.604634 5 C pz 101 -1.403777 5 C s
198 -1.396427 9 C py 276 1.243987 13 H s
132 1.181088 6 N s 199 0.990199 9 C pz
14 -0.939989 1 O s 161 0.851418 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568076D-01
MO Center= 8.7D-01, -6.4D-01, -9.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.016721 2 N s 252 -1.952671 11 N py
132 1.218747 6 N s 196 -1.161872 9 C s
198 1.130402 9 C py 108 -1.098565 5 C pz
14 -1.078307 1 O s 107 1.012348 5 C py
42 -0.993182 2 N px 276 0.998074 13 H s
Vector 54 Occ=0.000000D+00 E=-1.527784D-01
MO Center= -1.9D-01, 3.1D-01, -9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.752345 5 C pz 196 3.157222 9 C s
41 -3.090874 2 N s 106 -2.862609 5 C px
159 -2.774772 7 N s 135 -1.505004 6 N pz
198 1.300343 9 C py 267 1.192479 12 H s
132 1.154255 6 N s 250 1.030917 11 N s
Vector 55 Occ=0.000000D+00 E=-1.481587D-01
MO Center= -6.1D-01, -3.7D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.688660 7 N s 41 4.322666 2 N s
132 -4.002897 6 N s 68 -2.594728 3 O s
44 2.118848 2 N pz 162 1.850674 7 N pz
135 1.417755 6 N pz 14 -1.373289 1 O s
108 -1.372482 5 C pz 85 -1.318479 4 H s
Vector 56 Occ=0.000000D+00 E=-1.288740D-01
MO Center= -6.1D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.323021 6 N s 105 2.103906 5 C s
107 1.866847 5 C py 44 1.332687 2 N pz
159 -1.282565 7 N s 161 1.247588 7 N py
134 -1.225325 6 N py 252 -1.076892 11 N py
199 -0.974604 9 C pz 276 -0.935941 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255163D-01
MO Center= -4.2D-02, -8.4D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.407005 6 N s 159 -3.332612 7 N s
105 -2.913963 5 C s 161 1.826493 7 N py
107 1.794728 5 C py 176 -1.676989 8 H s
250 1.577079 11 N s 41 1.563257 2 N s
43 1.550644 2 N py 162 -1.462741 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.153640D-01
MO Center= 5.6D-01, -4.5D-01, -2.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.556150 9 C s 267 -2.592147 12 H s
68 1.897917 3 O s 42 1.756501 2 N px
132 1.501614 6 N s 41 -1.409555 2 N s
252 -1.326502 11 N py 159 -1.284912 7 N s
199 1.125802 9 C pz 15 -0.988893 1 O px
Vector 59 Occ=0.000000D+00 E=-1.134391D-01
MO Center= -6.7D-01, 4.7D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.576309 11 N s 43 -2.417901 2 N py
14 -2.189489 1 O s 107 1.870343 5 C py
267 1.755449 12 H s 176 -1.726200 8 H s
160 1.375863 7 N px 42 1.339142 2 N px
161 1.293897 7 N py 105 -1.269475 5 C s
Vector 60 Occ=0.000000D+00 E=-1.090309D-01
MO Center= 2.8D-01, 5.4D-01, -8.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.956965 9 C s 108 6.649417 5 C pz
105 -6.449381 5 C s 199 4.445221 9 C pz
132 4.322272 6 N s 41 -4.132951 2 N s
159 -3.948219 7 N s 106 -3.228997 5 C px
107 -2.193502 5 C py 198 -2.121189 9 C py
Vector 61 Occ=0.000000D+00 E=-1.020485D-01
MO Center= 3.1D-01, 1.7D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.592829 5 C s 159 6.499530 7 N s
132 -6.125283 6 N s 196 -5.613159 9 C s
108 -3.890987 5 C pz 199 -3.472872 9 C pz
176 -2.267583 8 H s 106 2.246017 5 C px
135 1.681448 6 N pz 162 1.583797 7 N pz
Vector 62 Occ=0.000000D+00 E=-1.010072D-01
MO Center= -1.4D-02, -7.3D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.135693 9 C s 43 4.237671 2 N py
107 -4.211181 5 C py 14 3.231611 1 O s
41 -3.062989 2 N s 267 -2.530027 12 H s
108 2.257303 5 C pz 134 2.066005 6 N py
42 -2.012663 2 N px 132 -1.964929 6 N s
Vector 63 Occ=0.000000D+00 E=-9.250080D-02
MO Center= -3.3D-01, -6.3D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.951948 5 C s 196 -7.318633 9 C s
159 -4.714474 7 N s 132 3.665940 6 N s
135 -3.234280 6 N pz 250 -2.580159 11 N s
107 2.561612 5 C py 199 -2.306880 9 C pz
160 2.259963 7 N px 176 2.053403 8 H s
Vector 64 Occ=0.000000D+00 E=-8.449457D-02
MO Center= -1.5D-01, -8.2D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.896643 9 C s 108 6.632510 5 C pz
41 -5.833008 2 N s 107 -5.125594 5 C py
105 -5.047636 5 C s 44 -3.205812 2 N pz
159 -3.158958 7 N s 250 -3.104356 11 N s
68 3.022049 3 O s 199 2.946618 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.089607D-02
MO Center= 1.3D-01, -3.3D-02, 3.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.736457 5 C px 68 -2.822288 3 O s
14 2.766260 1 O s 42 -2.447767 2 N px
43 2.063521 2 N py 251 -2.044950 11 N px
133 -2.034193 6 N px 132 -1.939493 6 N s
108 1.825510 5 C pz 69 -1.159766 3 O px
Vector 66 Occ=0.000000D+00 E=-6.446723D-02
MO Center= -1.2D-01, -8.8D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.055592 7 N s 105 -5.197690 5 C s
41 4.979075 2 N s 43 -3.587209 2 N py
276 -2.105605 13 H s 44 -1.982629 2 N pz
14 -1.896091 1 O s 134 -1.813325 6 N py
16 -1.793024 1 O py 198 -1.701264 9 C py
Vector 67 Occ=0.000000D+00 E=-5.479103D-02
MO Center= 3.2D-01, 2.4D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.562604 7 N s 105 -7.634546 5 C s
132 -7.385477 6 N s 41 4.663792 2 N s
107 -3.666687 5 C py 250 3.094487 11 N s
43 3.036199 2 N py 162 2.901146 7 N pz
135 2.324404 6 N pz 101 -2.298588 5 C s
Vector 68 Occ=0.000000D+00 E=-5.259702D-02
MO Center= 7.7D-02, -4.0D-01, 1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.968654 9 C s 250 -5.587033 11 N s
41 -4.965638 2 N s 132 -3.668303 6 N s
108 2.345750 5 C pz 101 2.228405 5 C s
267 -2.136855 12 H s 199 1.998254 9 C pz
252 -1.993359 11 N py 198 -1.925859 9 C py
Vector 69 Occ=0.000000D+00 E=-4.874945D-02
MO Center= -8.2D-02, -8.2D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.933342 9 C s 107 2.725257 5 C py
42 2.575280 2 N px 253 2.316753 11 N pz
159 2.209750 7 N s 105 -2.136484 5 C s
43 -2.125852 2 N py 132 -2.118414 6 N s
250 -2.076712 11 N s 15 -1.988828 1 O px
Vector 70 Occ=0.000000D+00 E=-3.888200D-02
MO Center= -1.2D-01, -6.2D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.097762 2 N px 276 -2.844759 13 H s
15 -2.521287 1 O px 198 2.423006 9 C py
267 2.299122 12 H s 43 -2.248510 2 N py
161 -2.191835 7 N py 132 -2.044304 6 N s
196 -1.940296 9 C s 252 1.774944 11 N py
Vector 71 Occ=0.000000D+00 E=-3.681032D-02
MO Center= 3.7D-01, -9.2D-02, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.228183 5 C s 196 -13.561389 9 C s
159 7.882438 7 N s 41 -7.308534 2 N s
108 -5.356326 5 C pz 253 -5.348732 11 N pz
251 3.295437 11 N px 199 -3.202021 9 C pz
198 3.174215 9 C py 134 -3.070263 6 N py
Vector 72 Occ=0.000000D+00 E=-2.968907D-02
MO Center= -3.0D-01, -9.7D-01, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.898167 7 N s 132 9.275664 6 N s
250 6.365953 11 N s 41 -6.025903 2 N s
44 5.124453 2 N pz 14 3.550959 1 O s
135 -3.552967 6 N pz 43 2.527802 2 N py
105 2.362824 5 C s 106 -2.087970 5 C px
Vector 73 Occ=0.000000D+00 E=-2.064238D-02
MO Center= 1.2D-01, 1.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.474343 2 N s 105 -5.712007 5 C s
107 5.440394 5 C py 132 -5.275829 6 N s
108 -5.207273 5 C pz 252 -4.360929 11 N py
198 4.176626 9 C py 159 -3.636831 7 N s
44 -3.418636 2 N pz 266 -2.810028 12 H s
Vector 74 Occ=0.000000D+00 E=-1.524699D-02
MO Center= -7.7D-01, -2.3D-01, 2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.933689 2 N s 250 -9.615706 11 N s
108 -8.927982 5 C pz 196 -7.887688 9 C s
132 -6.772855 6 N s 159 6.372950 7 N s
105 6.183876 5 C s 106 5.383396 5 C px
135 4.602988 6 N pz 162 3.680279 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.742563D-03
MO Center= 2.1D-01, 3.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.430076 11 N s 132 -10.103933 6 N s
108 6.718738 5 C pz 105 -6.277174 5 C s
162 5.383280 7 N pz 196 4.809329 9 C s
198 4.285624 9 C py 159 4.097304 7 N s
161 -3.852001 7 N py 41 -3.788906 2 N s
Vector 76 Occ=0.000000D+00 E= 1.170434D-02
MO Center= -1.5D-01, 4.9D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.631788 2 N py 14 7.883070 1 O s
107 -7.839759 5 C py 159 7.377613 7 N s
68 -6.604974 3 O s 42 -6.555753 2 N px
250 -5.397671 11 N s 44 4.498524 2 N pz
106 4.070906 5 C px 108 -2.977738 5 C pz
Vector 77 Occ=0.000000D+00 E= 1.697259D-02
MO Center= -1.8D-01, 3.3D-01, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.872154 6 N s 41 10.317788 2 N s
107 5.748885 5 C py 196 -5.377359 9 C s
159 4.898523 7 N s 105 4.773241 5 C s
84 -4.115202 4 H s 71 3.699834 3 O pz
133 -2.129240 6 N px 16 -1.807012 1 O py
Vector 78 Occ=0.000000D+00 E= 2.990653D-02
MO Center= -5.1D-02, 5.4D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.248160 6 N s 196 22.381612 9 C s
159 -20.083864 7 N s 41 -16.804636 2 N s
108 16.698662 5 C pz 105 -16.203050 5 C s
107 -7.848833 5 C py 135 -6.982120 6 N pz
106 -6.040195 5 C px 250 4.941038 11 N s
Vector 79 Occ=0.000000D+00 E= 3.667239D-02
MO Center= 7.3D-01, 6.3D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.743853 7 N s 132 9.592121 6 N s
106 -3.982942 5 C px 41 -3.301007 2 N s
196 2.500291 9 C s 197 2.416955 9 C px
162 -2.331295 7 N pz 135 -2.265939 6 N pz
199 2.241847 9 C pz 224 -2.189342 10 O px
Vector 80 Occ=0.000000D+00 E= 4.108989D-02
MO Center= 7.8D-02, 3.8D-01, -2.7D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.386514 6 N py 43 4.992095 2 N py
266 4.680679 12 H s 252 4.446101 11 N py
107 -3.204990 5 C py 250 -3.151377 11 N s
14 2.969837 1 O s 105 2.668611 5 C s
159 -2.494744 7 N s 192 -2.413167 9 C s
Vector 81 Occ=0.000000D+00 E= 5.653222D-02
MO Center= 1.9D-03, -2.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.855264 7 N s 132 29.971394 6 N s
41 22.534935 2 N s 108 -9.181514 5 C pz
135 -8.977011 6 N pz 196 -8.979472 9 C s
162 -8.338848 7 N pz 14 -8.068918 1 O s
68 -6.069109 3 O s 44 5.758983 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.537386D-02
MO Center= 6.5D-01, 9.4D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.146494 2 N s 223 -7.670436 10 O s
134 4.793918 6 N py 196 -4.811447 9 C s
105 4.734788 5 C s 43 4.489492 2 N py
162 -4.472908 7 N pz 68 -3.832829 3 O s
108 -3.366415 5 C pz 160 3.371838 7 N px
Vector 83 Occ=0.000000D+00 E= 8.268493D-02
MO Center= 2.2D-01, 1.0D+00, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.681130 7 N s 132 -19.618862 6 N s
161 -13.991768 7 N py 250 -10.386000 11 N s
252 -8.364125 11 N py 43 6.531747 2 N py
162 5.572922 7 N pz 44 -4.987471 2 N pz
175 4.843260 8 H s 107 -4.753156 5 C py
Vector 84 Occ=0.000000D+00 E= 8.807788D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -42.965256 7 N s 132 41.646958 6 N s
105 -23.136917 5 C s 196 21.707458 9 C s
135 -12.269446 6 N pz 162 -11.638839 7 N pz
199 10.502807 9 C pz 108 8.654277 5 C pz
134 7.712141 6 N py 160 6.817773 7 N px
Vector 85 Occ=0.000000D+00 E= 8.885021D-02
MO Center= 5.4D-01, 2.3D-01, -5.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.690583 7 N s 196 25.273594 9 C s
105 -24.916620 5 C s 132 -20.052997 6 N s
108 13.192280 5 C pz 14 -11.161093 1 O s
135 10.399575 6 N pz 134 -9.460769 6 N py
42 8.803446 2 N px 162 8.778591 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.409064D-02
MO Center= 5.7D-01, 7.9D-02, -8.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.714250 7 N s 252 -6.481437 11 N py
266 -5.016433 12 H s 105 4.610803 5 C s
198 -4.405089 9 C py 250 -3.253644 11 N s
132 -3.220232 6 N s 14 3.084677 1 O s
196 -3.098781 9 C s 267 -3.049835 12 H s
Vector 87 Occ=0.000000D+00 E= 1.144243D-01
MO Center= 1.9D-01, 3.0D-01, -3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.255754 7 N s 132 10.251458 6 N s
68 5.831546 3 O s 196 4.415024 9 C s
105 -3.684270 5 C s 135 -3.496026 6 N pz
44 -3.402523 2 N pz 162 -3.011831 7 N pz
108 2.679338 5 C pz 134 2.671840 6 N py
Vector 88 Occ=0.000000D+00 E= 1.195780D-01
MO Center= -3.2D-01, -1.1D+00, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.094765 2 N s 159 19.866700 7 N s
132 -19.314196 6 N s 68 -14.906446 3 O s
196 -14.780034 9 C s 14 -14.044736 1 O s
108 -10.739588 5 C pz 105 8.675658 5 C s
44 7.765552 2 N pz 107 7.143372 5 C py
Vector 89 Occ=0.000000D+00 E= 1.535875D-01
MO Center= 4.3D-02, -2.2D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.866813 1 O s 159 -9.748731 7 N s
196 9.127480 9 C s 68 -8.454027 3 O s
132 7.069324 6 N s 43 6.854107 2 N py
105 -6.531414 5 C s 223 -6.375958 10 O s
42 -4.684766 2 N px 108 4.685853 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.719575D-01
MO Center= -3.2D-01, -8.7D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.120261 7 N s 132 -38.671652 6 N s
68 -15.341087 3 O s 135 12.869380 6 N pz
196 -12.166782 9 C s 14 11.002225 1 O s
105 9.294456 5 C s 162 9.016687 7 N pz
43 8.429044 2 N py 108 -6.387160 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.055574D-01
MO Center= -5.8D-01, -1.1D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.716635 7 N s 132 12.194377 6 N s
14 -6.458850 1 O s 43 -6.061268 2 N py
68 5.591598 3 O s 42 4.412828 2 N px
135 -4.137484 6 N pz 276 -3.590958 13 H s
162 -3.281886 7 N pz 105 -3.018567 5 C s
Vector 92 Occ=0.000000D+00 E= 2.158912D-01
MO Center= -5.3D-01, -1.3D+00, 1.4D+00, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.545949 7 N s 41 12.268219 2 N s
132 -11.603962 6 N s 196 -7.187075 9 C s
14 -6.721248 1 O s 43 -6.419400 2 N py
108 -6.068962 5 C pz 135 5.678410 6 N pz
44 5.297560 2 N pz 134 -5.125778 6 N py
Vector 93 Occ=0.000000D+00 E= 2.408439D-01
MO Center= -1.1D-01, -8.0D-02, 3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.312779 6 N s 159 -15.606658 7 N s
68 11.376079 3 O s 14 -8.697587 1 O s
42 6.973330 2 N px 41 -6.690585 2 N s
43 -6.549232 2 N py 196 5.649032 9 C s
108 5.442037 5 C pz 105 -5.364957 5 C s
Vector 94 Occ=0.000000D+00 E= 2.505236D-01
MO Center= 1.1D-01, -6.8D-01, -1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.808120 11 N s 105 -7.771270 5 C s
196 6.119028 9 C s 159 -6.088027 7 N s
252 -5.740177 11 N py 266 -5.657388 12 H s
14 5.563816 1 O s 253 4.874028 11 N pz
103 4.710933 5 C py 108 4.118556 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.696758D-01
MO Center= 8.7D-02, 5.5D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.491155 6 N s 159 -11.106302 7 N s
250 7.867837 11 N s 14 6.172523 1 O s
135 -6.062479 6 N pz 41 -5.112729 2 N s
42 -5.098266 2 N px 175 -4.497567 8 H s
44 4.045535 2 N pz 162 -3.990944 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.736926D-01
MO Center= 4.2D-01, 1.3D-01, -7.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.813091 9 C s 276 -2.772500 13 H s
101 2.723084 5 C s 84 -2.540471 4 H s
108 2.427808 5 C pz 175 -2.292485 8 H s
253 2.264602 11 N pz 132 2.106585 6 N s
161 2.113190 7 N py 71 1.772656 3 O pz
Vector 97 Occ=0.000000D+00 E= 2.758810D-01
MO Center= -1.0D-01, 1.2D-01, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.733748 3 O s 250 -3.663285 11 N s
14 -3.569264 1 O s 42 2.919926 2 N px
43 -2.925513 2 N py 101 2.648850 5 C s
159 -2.173410 7 N s 266 2.034518 12 H s
196 1.861915 9 C s 16 -1.358209 1 O py
Vector 98 Occ=0.000000D+00 E= 2.855098D-01
MO Center= 4.1D-01, 4.7D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.370627 11 N s 161 -7.624649 7 N py
175 7.382223 8 H s 266 -6.465738 12 H s
105 -5.868180 5 C s 159 -5.177423 7 N s
104 3.610252 5 C pz 246 3.412104 11 N s
14 -3.366024 1 O s 108 3.339852 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.995862D-01
MO Center= 3.7D-01, -1.6D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.665572 1 O s 43 4.968436 2 N py
68 -4.922034 3 O s 42 -4.879947 2 N px
105 4.467881 5 C s 196 -3.606402 9 C s
175 -2.696277 8 H s 44 2.636574 2 N pz
161 2.235532 7 N py 106 2.126366 5 C px
Vector 100 Occ=0.000000D+00 E= 3.173605D-01
MO Center= 1.6D-01, 9.8D-02, -1.8D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.587949 2 N s 101 -6.049327 5 C s
104 -5.561369 5 C pz 266 -4.575929 12 H s
159 -4.203246 7 N s 108 -4.169785 5 C pz
252 -4.005093 11 N py 37 3.840615 2 N s
192 3.701839 9 C s 251 3.443396 11 N px
Vector 101 Occ=0.000000D+00 E= 3.291735D-01
MO Center= 2.0D-01, 2.6D-01, -3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.422594 7 N s 105 -8.220796 5 C s
132 -5.988770 6 N s 196 5.498713 9 C s
135 4.878551 6 N pz 250 -4.447412 11 N s
134 -3.479208 6 N py 107 -3.389138 5 C py
198 -2.898677 9 C py 128 2.381577 6 N s
Vector 102 Occ=0.000000D+00 E= 3.394350D-01
MO Center= 2.3D-01, 1.4D+00, -9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.949044 7 N s 41 1.551130 2 N s
162 1.530786 7 N pz 134 -1.164722 6 N py
266 -0.921727 12 H s 160 0.914256 7 N px
252 -0.868184 11 N py 84 -0.804524 4 H s
128 0.805441 6 N s 104 -0.733441 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.550660D-01
MO Center= 2.7D-02, 4.6D-02, 1.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.594645 5 C s 159 -6.762757 7 N s
250 6.713338 11 N s 194 5.339450 9 C py
132 3.836012 6 N s 68 -3.271378 3 O s
103 -3.262968 5 C py 37 -2.954935 2 N s
249 -2.896334 11 N pz 108 2.863255 5 C pz
Vector 104 Occ=0.000000D+00 E= 3.663940D-01
MO Center= -1.9D-01, -2.7D-01, 6.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.804034 1 O s 43 5.679030 2 N py
250 5.585246 11 N s 41 -4.908751 2 N s
195 -3.502057 9 C pz 132 -3.459679 6 N s
105 -3.177680 5 C s 107 -3.072445 5 C py
252 2.993434 11 N py 159 2.949181 7 N s
Vector 105 Occ=0.000000D+00 E= 3.750142D-01
MO Center= 3.2D-02, 2.1D-01, -9.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.027056 2 N s 196 -8.086552 9 C s
14 -6.804069 1 O s 68 -6.458270 3 O s
104 5.322583 5 C pz 105 4.902183 5 C s
192 4.616796 9 C s 108 -4.076195 5 C pz
102 -3.292431 5 C px 107 3.157816 5 C py
Vector 106 Occ=0.000000D+00 E= 3.811582D-01
MO Center= -1.4D-01, 4.4D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.349856 5 C s 105 5.137199 5 C s
68 -4.050755 3 O s 103 -3.800128 5 C py
250 -3.666441 11 N s 44 3.124904 2 N pz
107 -2.973780 5 C py 162 2.958631 7 N pz
128 2.812519 6 N s 37 -2.650224 2 N s
Vector 107 Occ=0.000000D+00 E= 4.165489D-01
MO Center= 3.8D-02, -7.5D-02, -1.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.456493 5 C s 196 -12.751162 9 C s
101 10.807088 5 C s 108 -9.640941 5 C pz
250 -8.013414 11 N s 132 -7.275324 6 N s
223 5.847014 10 O s 44 5.561824 2 N pz
14 5.034827 1 O s 246 -4.974410 11 N s
Vector 108 Occ=0.000000D+00 E= 4.208624D-01
MO Center= 1.3D-01, 2.0D-01, -5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.011203 2 N s 105 -5.706118 5 C s
196 3.542805 9 C s 159 -2.657360 7 N s
161 -2.549780 7 N py 175 2.487812 8 H s
44 -2.452668 2 N pz 155 2.152145 7 N s
14 -2.025311 1 O s 135 -2.012262 6 N pz
Vector 109 Occ=0.000000D+00 E= 4.347059D-01
MO Center= -9.6D-02, 2.4D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.899045 2 N s 252 -7.195034 11 N py
161 -6.514709 7 N py 101 5.903354 5 C s
134 5.551051 6 N py 159 -5.289703 7 N s
250 -5.144401 11 N s 175 4.992596 8 H s
68 -4.881268 3 O s 128 -4.846026 6 N s
Vector 110 Occ=0.000000D+00 E= 4.494620D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.246609 2 N s 43 4.945263 2 N py
159 -4.875771 7 N s 135 -3.859355 6 N pz
42 -3.230834 2 N px 101 -3.069585 5 C s
68 -3.040557 3 O s 134 3.008476 6 N py
132 2.901544 6 N s 192 -2.682220 9 C s
Vector 111 Occ=0.000000D+00 E= 4.595232D-01
MO Center= -1.8D-01, -1.6D-02, 8.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.645973 9 C s 223 -6.232464 10 O s
192 5.719351 9 C s 105 -4.736318 5 C s
43 -4.350053 2 N py 68 4.118418 3 O s
108 4.007177 5 C pz 101 3.845761 5 C s
195 -3.708327 9 C pz 132 -3.512000 6 N s
Vector 112 Occ=0.000000D+00 E= 4.809028D-01
MO Center= 3.4D-01, -3.2D-01, -4.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.945828 9 C s 223 -6.277783 10 O s
196 5.997928 9 C s 250 -5.976656 11 N s
101 5.825106 5 C s 103 3.715031 5 C py
252 -3.580842 11 N py 219 -3.464009 10 O s
248 -3.014607 11 N py 195 -2.846173 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.856441D-01
MO Center= -2.4D-02, -2.8D-02, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.296710 9 C s 41 2.209687 2 N s
132 -1.823797 6 N s 253 -1.714494 11 N pz
159 1.695997 7 N s 250 1.689268 11 N s
252 1.636043 11 N py 38 -1.621185 2 N px
134 -1.586742 6 N py 192 -1.482249 9 C s
Vector 114 Occ=0.000000D+00 E= 4.925767D-01
MO Center= 9.2D-02, -1.6D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.053015 6 N s 159 -19.644790 7 N s
41 -11.755378 2 N s 135 -8.143877 6 N pz
196 8.004767 9 C s 103 -5.682080 5 C py
108 5.608825 5 C pz 162 -5.052561 7 N pz
105 -3.744943 5 C s 133 3.751620 6 N px
Vector 115 Occ=0.000000D+00 E= 5.093719D-01
MO Center= -7.0D-01, -2.6D-01, 1.3D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.344038 7 N s 132 -13.079493 6 N s
105 7.925466 5 C s 196 -5.348862 9 C s
41 -4.860921 2 N s 101 4.772948 5 C s
135 3.758694 6 N pz 161 -3.362344 7 N py
128 -3.321742 6 N s 68 -2.976462 3 O s
Vector 116 Occ=0.000000D+00 E= 5.196546D-01
MO Center= -1.6D-01, 8.4D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.761897 6 N s 159 -17.300600 7 N s
223 -7.488898 10 O s 162 -5.964094 7 N pz
135 -5.162525 6 N pz 250 5.015380 11 N s
195 -4.808591 9 C pz 105 -4.667474 5 C s
134 4.142839 6 N py 41 4.102747 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329114D-01
MO Center= 3.4D-01, 3.7D-02, -5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.218797 7 N s 132 -10.924974 6 N s
192 -8.500540 9 C s 41 -7.356393 2 N s
196 -7.277260 9 C s 250 7.014276 11 N s
105 4.008680 5 C s 161 -3.906311 7 N py
157 -3.772830 7 N py 248 3.136006 11 N py
Vector 118 Occ=0.000000D+00 E= 5.499021D-01
MO Center= 2.8D-01, 2.4D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.986784 7 N s 132 -5.392683 6 N s
196 -2.062832 9 C s 192 -2.004488 9 C s
223 1.925984 10 O s 162 1.842478 7 N pz
135 1.812314 6 N pz 134 -1.594738 6 N py
102 -1.264316 5 C px 68 -1.193708 3 O s
Vector 119 Occ=0.000000D+00 E= 5.629355D-01
MO Center= -4.1D-02, -1.5D-01, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.328400 7 N s 132 -3.610430 6 N s
196 -2.317030 9 C s 194 -2.177991 9 C py
248 1.559490 11 N py 135 1.434149 6 N pz
249 1.432631 11 N pz 101 -1.411884 5 C s
108 -1.412797 5 C pz 67 1.366422 3 O pz
Vector 120 Occ=0.000000D+00 E= 5.904486D-01
MO Center= 4.2D-02, 1.6D-03, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.502567 7 N s 132 -11.787874 6 N s
41 -9.126132 2 N s 250 5.699686 11 N s
155 -5.437312 7 N s 162 3.834550 7 N pz
246 -3.442129 11 N s 68 3.383508 3 O s
108 3.222476 5 C pz 130 3.186458 6 N py
Vector 121 Occ=0.000000D+00 E= 5.986860D-01
MO Center= -6.8D-01, -6.5D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.032487 7 N s 37 -3.044811 2 N s
132 -2.844380 6 N s 196 -2.282894 9 C s
101 2.209351 5 C s 68 -1.976445 3 O s
71 -1.517837 3 O pz 103 -1.514732 5 C py
108 -1.427656 5 C pz 106 1.376890 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267521D-01
MO Center= 9.9D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.513511 6 N s 159 -6.062712 7 N s
43 5.662697 2 N py 104 -5.363772 5 C pz
105 -5.056712 5 C s 196 4.919813 9 C s
14 4.886425 1 O s 250 -4.489804 11 N s
101 -3.975136 5 C s 252 -3.632030 11 N py
Vector 123 Occ=0.000000D+00 E= 6.421125D-01
MO Center= 7.0D-02, 2.3D-01, 2.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.014458 6 N s 250 -4.820322 11 N s
161 -4.755408 7 N py 155 -4.216673 7 N s
252 -4.128940 11 N py 175 3.607558 8 H s
266 -3.004891 12 H s 64 -2.758168 3 O s
68 -2.730065 3 O s 103 -2.548487 5 C py
Vector 124 Occ=0.000000D+00 E= 6.491190D-01
MO Center= -1.4D-01, 1.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.517977 6 N s 159 -19.226685 7 N s
196 10.132543 9 C s 105 -8.678175 5 C s
192 6.108449 9 C s 246 -4.988391 11 N s
103 -4.490089 5 C py 108 4.366179 5 C pz
162 -4.265842 7 N pz 135 -4.078345 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.804397D-01
MO Center= -3.6D-01, -7.0D-01, 7.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.858687 2 N s 132 -4.246164 6 N s
68 4.020905 3 O s 107 3.219959 5 C py
103 3.136003 5 C py 38 2.747273 2 N px
67 -2.639650 3 O pz 192 -2.454638 9 C s
14 -2.435378 1 O s 155 2.421488 7 N s
Vector 126 Occ=0.000000D+00 E= 6.901681D-01
MO Center= 4.7D-01, 1.0D-01, -7.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.669595 11 N s 195 -3.441672 9 C pz
196 -3.270505 9 C s 155 3.197280 7 N s
14 2.668526 1 O s 252 2.593136 11 N py
105 2.453174 5 C s 192 -2.310502 9 C s
246 2.316690 11 N s 132 -2.277553 6 N s
Vector 127 Occ=0.000000D+00 E= 6.970686D-01
MO Center= -2.2D-01, -3.9D-01, 3.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.748418 1 O s 41 -6.078939 2 N s
132 4.682689 6 N s 195 -4.429635 9 C pz
223 -4.180101 10 O s 43 4.158917 2 N py
103 -4.004295 5 C py 107 -3.701256 5 C py
39 3.591708 2 N py 101 -3.144947 5 C s
Vector 128 Occ=0.000000D+00 E= 7.019927D-01
MO Center= 1.1D-01, -3.8D-01, -5.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.097007 5 C s 246 -6.889048 11 N s
159 6.201133 7 N s 196 5.077295 9 C s
132 -4.303735 6 N s 105 -3.713036 5 C s
41 -3.032274 2 N s 108 2.575187 5 C pz
40 2.520471 2 N pz 175 -2.338036 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170860D-01
MO Center= 1.7D-01, 4.3D-01, -3.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.132800 7 N s 132 -12.393449 6 N s
196 -9.256792 9 C s 161 -6.954865 7 N py
105 6.477966 5 C s 101 5.837855 5 C s
41 4.972024 2 N s 108 -4.946787 5 C pz
250 -4.911546 11 N s 37 -4.298489 2 N s
Vector 130 Occ=0.000000D+00 E= 7.273107D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.709117 6 N s 159 -5.080018 7 N s
41 4.948989 2 N s 108 -4.896313 5 C pz
196 -4.436387 9 C s 192 -3.488184 9 C s
250 -3.366840 11 N s 68 -3.214580 3 O s
106 3.187704 5 C px 103 -3.058370 5 C py
Vector 131 Occ=0.000000D+00 E= 7.430771D-01
MO Center= -7.2D-02, -7.1D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.261227 1 O s 196 -5.685213 9 C s
68 -4.643550 3 O s 192 -4.211722 9 C s
105 3.824416 5 C s 39 3.671027 2 N py
43 3.486171 2 N py 108 -3.054121 5 C pz
250 2.987225 11 N s 12 2.794265 1 O py
Vector 132 Occ=0.000000D+00 E= 7.702669D-01
MO Center= -3.2D-01, -2.8D-01, 7.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.751769 7 N s 132 -10.300928 6 N s
101 6.589310 5 C s 135 5.399929 6 N pz
134 -4.299785 6 N py 162 3.500432 7 N pz
68 -3.380188 3 O s 246 -3.193326 11 N s
38 -3.164760 2 N px 196 2.453125 9 C s
Vector 133 Occ=0.000000D+00 E= 7.864962D-01
MO Center= 1.6D-01, -6.2D-02, -9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.108194 6 N s 159 -12.618496 7 N s
192 5.481513 9 C s 101 -4.576875 5 C s
68 4.334734 3 O s 14 -4.292979 1 O s
135 -3.862232 6 N pz 43 -3.122532 2 N py
162 -2.812102 7 N pz 38 2.667218 2 N px
Vector 134 Occ=0.000000D+00 E= 7.961659D-01
MO Center= -3.8D-01, -2.9D-01, 6.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.150132 6 N s 159 -10.480359 7 N s
101 6.299630 5 C s 246 -4.832132 11 N s
44 4.593357 2 N pz 68 -4.364217 3 O s
161 4.250092 7 N py 43 -2.869752 2 N py
155 2.802766 7 N s 42 -2.784694 2 N px
Vector 135 Occ=0.000000D+00 E= 8.123989D-01
MO Center= 8.8D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.262352 3 O s 132 3.283758 6 N s
159 -2.906307 7 N s 42 2.704904 2 N px
41 -2.415568 2 N s 192 2.380121 9 C s
44 -2.012434 2 N pz 220 2.010943 10 O px
106 -1.723180 5 C px 250 -1.556304 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154426D-01
MO Center= 1.6D-01, -5.5D-02, -2.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.744214 1 O s 37 -5.674924 2 N s
132 5.628385 6 N s 159 -5.365064 7 N s
41 -4.707276 2 N s 192 -2.943174 9 C s
101 2.529497 5 C s 43 2.421705 2 N py
10 2.283009 1 O s 103 -2.154182 5 C py
Vector 137 Occ=0.000000D+00 E= 8.238891D-01
MO Center= 1.2D+00, 5.8D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.954511 9 C s 105 8.503920 5 C s
196 -7.024343 9 C s 159 6.042095 7 N s
223 -5.981617 10 O s 132 -5.600657 6 N s
219 -5.042893 10 O s 199 -4.488699 9 C pz
108 -4.385651 5 C pz 104 -4.362615 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.448840D-01
MO Center= 7.8D-01, 4.3D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.173782 5 C s 246 -3.602833 11 N s
196 -3.187411 9 C s 101 2.986387 5 C s
198 2.778272 9 C py 103 -2.429909 5 C py
192 2.250167 9 C s 108 -2.157466 5 C pz
132 -2.094639 6 N s 221 1.909471 10 O py
Vector 139 Occ=0.000000D+00 E= 8.599016D-01
MO Center= 2.1D-01, 5.8D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.807885 7 N s 132 -2.628983 6 N s
14 -1.759855 1 O s 105 -1.678562 5 C s
196 1.505330 9 C s 134 -1.484866 6 N py
135 1.445573 6 N pz 37 1.413843 2 N s
43 -1.244889 2 N py 162 1.116881 7 N pz
Vector 140 Occ=0.000000D+00 E= 8.998740D-01
MO Center= 1.2D-01, 6.3D-01, -4.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.517677 6 N s 159 -11.034126 7 N s
105 -6.927940 5 C s 196 6.396266 9 C s
155 6.299062 7 N s 103 5.778203 5 C py
128 -5.739790 6 N s 250 5.724707 11 N s
41 -4.750594 2 N s 192 -4.746342 9 C s
Vector 141 Occ=0.000000D+00 E= 9.093081D-01
MO Center= -1.8D-01, -3.7D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.273780 7 N s 132 10.583663 6 N s
101 5.765988 5 C s 68 4.286808 3 O s
135 -3.521137 6 N pz 246 -3.421574 11 N s
37 -2.797714 2 N s 162 -2.663972 7 N pz
128 -2.353616 6 N s 196 2.347074 9 C s
Vector 142 Occ=0.000000D+00 E= 9.356815D-01
MO Center= 6.5D-04, -2.4D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.545411 5 C s 192 -5.925283 9 C s
104 -5.398198 5 C pz 249 -5.277916 11 N pz
128 -4.986373 6 N s 196 3.910362 9 C s
155 3.765453 7 N s 195 -3.619178 9 C pz
37 3.424386 2 N s 247 3.285423 11 N px
Vector 143 Occ=0.000000D+00 E= 9.586774D-01
MO Center= -2.6D-01, -6.4D-01, 4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.463078 7 N s 37 -5.711467 2 N s
104 5.280081 5 C pz 132 -4.805416 6 N s
246 4.659985 11 N s 250 4.438176 11 N s
196 -4.258899 9 C s 105 3.752966 5 C s
192 -3.256091 9 C s 41 -3.192079 2 N s
Vector 144 Occ=0.000000D+00 E= 9.880576D-01
MO Center= -2.4D-01, -6.9D-01, 7.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.518692 7 N s 132 -4.660391 6 N s
246 4.300797 11 N s 128 -3.602088 6 N s
192 -3.565869 9 C s 101 3.311439 5 C s
250 2.976659 11 N s 155 2.530688 7 N s
104 2.143973 5 C pz 276 -2.030140 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004262D+00
MO Center= 9.2D-02, -2.2D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.990806 9 C s 101 8.813919 5 C s
159 8.661228 7 N s 132 -7.585671 6 N s
249 -6.056922 11 N pz 103 -3.478541 5 C py
105 3.387858 5 C s 128 3.337718 6 N s
41 -2.962514 2 N s 162 2.768095 7 N pz
Vector 146 Occ=0.000000D+00 E= 1.021137D+00
MO Center= 6.3D-02, 1.7D-01, -2.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.826034 7 N s 132 -6.049896 6 N s
128 5.730412 6 N s 194 -4.381544 9 C py
158 -4.301179 7 N pz 161 -3.951420 7 N py
192 -2.827287 9 C s 156 2.798879 7 N px
252 -2.812186 11 N py 101 2.759413 5 C s
Vector 147 Occ=0.000000D+00 E= 1.036356D+00
MO Center= 2.0D-01, 1.9D-01, -3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -2.282265 8 H s 161 2.083344 7 N py
252 2.012295 11 N py 266 1.928105 12 H s
192 -1.917986 9 C s 159 1.827311 7 N s
68 -1.497422 3 O s 42 -1.391854 2 N px
44 1.346869 2 N pz 250 1.349854 11 N s
Vector 148 Occ=0.000000D+00 E= 1.054437D+00
MO Center= 2.1D-01, 7.3D-01, -6.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.420224 6 N s 158 -5.557547 7 N pz
192 -4.096748 9 C s 41 -3.993356 2 N s
159 3.553799 7 N s 156 3.496478 7 N px
266 3.052777 12 H s 194 -3.025316 9 C py
68 2.967865 3 O s 252 2.683921 11 N py
Vector 149 Occ=0.000000D+00 E= 1.073991D+00
MO Center= 2.9D-01, -3.1D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.062685 11 N s 246 5.999774 11 N s
194 4.691696 9 C py 266 -3.933669 12 H s
101 3.114401 5 C s 192 -2.776139 9 C s
253 -2.775904 11 N pz 175 2.638365 8 H s
41 -2.472592 2 N s 37 -2.312935 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083690D+00
MO Center= 7.5D-02, 1.1D-01, -3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.300690 5 C s 159 4.955330 7 N s
155 3.742167 7 N s 246 -3.449831 11 N s
128 -3.403353 6 N s 132 -3.171736 6 N s
250 -3.081966 11 N s 249 -2.531302 11 N pz
158 2.476491 7 N pz 175 -2.445301 8 H s
Vector 151 Occ=0.000000D+00 E= 1.129536D+00
MO Center= -2.1D-01, -3.3D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.889187 9 C s 41 4.025079 2 N s
248 -3.974631 11 N py 68 -3.407564 3 O s
103 3.417716 5 C py 155 3.366385 7 N s
249 3.017286 11 N pz 194 -2.832826 9 C py
39 -2.753657 2 N py 101 -2.669893 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169998D+00
MO Center= 2.5D-01, 5.5D-01, -6.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.750618 6 N s 159 -5.283998 7 N s
41 -4.909168 2 N s 14 4.496467 1 O s
101 3.996162 5 C s 175 -3.721616 8 H s
103 -3.254981 5 C py 219 -2.873126 10 O s
249 -2.886750 11 N pz 161 2.819699 7 N py
Vector 153 Occ=0.000000D+00 E= 1.177664D+00
MO Center= 1.3D-01, 5.6D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.938252 2 N s 14 -2.067908 1 O s
68 -1.982751 3 O s 44 1.533259 2 N pz
132 1.333246 6 N s 196 -1.054837 9 C s
43 -0.977397 2 N py 249 -0.979525 11 N pz
108 -0.939447 5 C pz 266 -0.919205 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232243D+00
MO Center= -3.7D-01, -1.3D-01, 5.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.351435 3 O s 41 -6.865220 2 N s
132 4.645846 6 N s 159 -3.668017 7 N s
42 3.165870 2 N px 64 -3.119985 3 O s
248 -2.999301 11 N py 250 -2.997769 11 N s
194 -2.684907 9 C py 44 -2.334370 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.243123D+00
MO Center= -8.8D-02, -4.7D-01, 4.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.997801 2 N s 14 -9.339561 1 O s
68 -3.848037 3 O s 10 3.519769 1 O s
132 -3.408732 6 N s 159 3.090770 7 N s
43 -3.050618 2 N py 108 -2.807799 5 C pz
64 2.548892 3 O s 196 -2.530232 9 C s
Vector 156 Occ=0.000000D+00 E= 1.266867D+00
MO Center= 2.7D-01, 3.9D-01, -6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.851672 2 N s 14 -3.917097 1 O s
159 3.283489 7 N s 157 -3.220315 7 N py
161 -3.178964 7 N py 250 -3.177271 11 N s
196 -3.007941 9 C s 132 -2.973308 6 N s
192 -2.948563 9 C s 10 2.794318 1 O s
Vector 157 Occ=0.000000D+00 E= 1.279445D+00
MO Center= -3.6D-02, -2.3D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.420250 1 O s 192 -7.397492 9 C s
43 6.770042 2 N py 68 -5.837285 3 O s
41 -5.458466 2 N s 101 -4.873886 5 C s
155 4.200010 7 N s 42 -4.016140 2 N px
157 -3.586716 7 N py 248 3.370707 11 N py
Vector 158 Occ=0.000000D+00 E= 1.309002D+00
MO Center= 1.9D-01, 7.3D-01, -6.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.745398 9 C s 159 5.596243 7 N s
105 4.839413 5 C s 132 -4.466713 6 N s
175 -3.629160 8 H s 157 3.312221 7 N py
161 3.266075 7 N py 103 2.913458 5 C py
135 2.909495 6 N pz 195 2.866372 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.316570D+00
MO Center= -9.9D-02, -5.5D-01, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.972481 9 C s 68 -4.489238 3 O s
246 -4.422460 11 N s 41 3.721091 2 N s
37 3.322936 2 N s 219 -3.082250 10 O s
248 -3.094778 11 N py 250 -2.272425 11 N s
252 -2.012788 11 N py 43 1.692719 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324719D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.242912 2 N s 68 -7.320021 3 O s
192 4.207951 9 C s 132 -4.113712 6 N s
159 3.670843 7 N s 219 -3.283175 10 O s
104 -2.767361 5 C pz 64 2.504618 3 O s
108 -2.449596 5 C pz 252 -2.307193 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358881D+00
MO Center= 1.3D-01, 9.6D-02, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.344352 2 N s 101 -7.615807 5 C s
192 7.126461 9 C s 104 -6.154419 5 C pz
103 5.370336 5 C py 219 -5.315221 10 O s
40 -4.766022 2 N pz 41 3.690773 2 N s
105 -3.533641 5 C s 195 -2.936308 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.365863D+00
MO Center= -1.4D-01, -4.6D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.060399 2 N s 101 -8.015623 5 C s
104 -7.926951 5 C pz 68 5.610984 3 O s
39 4.909029 2 N py 105 -4.916677 5 C s
102 4.354048 5 C px 196 4.230892 9 C s
159 -3.744234 7 N s 40 -3.579783 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393130D+00
MO Center= 3.3D-01, 6.7D-02, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.722618 6 N s 68 7.447896 3 O s
14 -6.949611 1 O s 219 -6.638325 10 O s
159 -6.389320 7 N s 195 -5.862151 9 C pz
43 -5.687207 2 N py 192 5.001562 9 C s
223 -4.556183 10 O s 105 -4.440632 5 C s
Vector 164 Occ=0.000000D+00 E= 1.395631D+00
MO Center= 8.0D-03, 9.9D-02, -8.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.391994 5 C s 128 -5.765415 6 N s
14 3.645310 1 O s 68 -3.335648 3 O s
158 3.010015 7 N pz 192 3.000939 9 C s
246 -2.959198 11 N s 266 -2.897316 12 H s
248 -2.867918 11 N py 252 -2.852586 11 N py
Vector 165 Occ=0.000000D+00 E= 1.445118D+00
MO Center= -2.8D-01, -6.6D-01, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.292655 5 C s 246 -5.672477 11 N s
103 -4.677603 5 C py 40 3.626170 2 N pz
249 -3.544331 11 N pz 37 -3.317194 2 N s
38 -3.175533 2 N px 250 -3.150296 11 N s
102 2.706614 5 C px 104 -2.480556 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.477129D+00
MO Center= -2.6D-01, -3.4D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.202086 5 C s 128 -7.535485 6 N s
37 -5.455945 2 N s 155 4.018375 7 N s
41 -2.878352 2 N s 132 -2.821803 6 N s
131 2.769655 6 N pz 40 2.011232 2 N pz
252 -2.017826 11 N py 161 -1.960246 7 N py
Vector 167 Occ=0.000000D+00 E= 1.503856D+00
MO Center= 3.7D-01, 6.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.515946 6 N s 101 -5.448288 5 C s
155 -4.296934 7 N s 105 -3.328516 5 C s
196 3.139159 9 C s 246 -3.097420 11 N s
37 2.952463 2 N s 132 2.562636 6 N s
219 -2.478001 10 O s 41 -2.441726 2 N s
Vector 168 Occ=0.000000D+00 E= 1.543206D+00
MO Center= 1.8D-01, -2.4D-01, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.199869 5 C s 37 6.809475 2 N s
41 5.668102 2 N s 265 -4.305697 12 H s
246 4.259372 11 N s 250 -3.806330 11 N s
155 3.769112 7 N s 159 -3.440606 7 N s
195 3.235457 9 C pz 248 -3.233875 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603003D+00
MO Center= -1.3D-01, 4.3D-02, 2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.137164 5 C s 246 -7.603421 11 N s
192 6.331602 9 C s 132 -5.260192 6 N s
128 -4.858576 6 N s 159 4.732413 7 N s
103 3.329184 5 C py 130 3.101956 6 N py
248 -3.083190 11 N py 250 -2.682102 11 N s
Vector 170 Occ=0.000000D+00 E= 1.619900D+00
MO Center= -3.6D-01, -3.1D-01, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.861932 6 N s 128 5.389354 6 N s
159 -4.583761 7 N s 103 -4.500915 5 C py
246 -3.770279 11 N s 130 -2.799622 6 N py
37 -2.502257 2 N s 195 2.302456 9 C pz
14 -2.126138 1 O s 192 2.121432 9 C s
Vector 171 Occ=0.000000D+00 E= 1.628061D+00
MO Center= 5.4D-01, 4.6D-01, -1.1D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.818547 7 N s 192 -11.437161 9 C s
246 10.858286 11 N s 128 -7.661843 6 N s
195 -6.786662 9 C pz 132 -5.678457 6 N s
103 5.157441 5 C py 250 4.806561 11 N s
101 -4.185537 5 C s 193 3.850496 9 C px
Vector 172 Occ=0.000000D+00 E= 1.658939D+00
MO Center= 1.9D-01, -2.4D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.770944 11 N s 159 7.183248 7 N s
132 -6.836081 6 N s 155 -4.395575 7 N s
192 -4.350805 9 C s 101 -3.692690 5 C s
105 -3.081482 5 C s 161 -2.969980 7 N py
265 -2.696419 12 H s 162 2.559704 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694627D+00
MO Center= -2.8D-01, 2.9D-01, 3.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.389175 7 N s 132 -15.471707 6 N s
155 -11.996444 7 N s 128 10.897760 6 N s
196 -5.609155 9 C s 135 5.499096 6 N pz
246 5.362206 11 N s 131 -5.007218 6 N pz
158 -4.541153 7 N pz 162 4.260259 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738314D+00
MO Center= -1.7D-01, 6.0D-01, 1.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.737742 11 N s 174 4.129185 8 H s
195 -3.223784 9 C pz 155 -3.163946 7 N s
157 -3.139960 7 N py 161 -3.140014 7 N py
196 -2.848429 9 C s 101 -2.784433 5 C s
192 -2.785801 9 C s 132 2.712751 6 N s
Vector 175 Occ=0.000000D+00 E= 1.761952D+00
MO Center= 1.5D-04, -4.0D-01, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.046078 2 N s 101 -2.932677 5 C s
192 1.972734 9 C s 250 -1.949859 11 N s
64 -1.855760 3 O s 104 -1.653943 5 C pz
44 -1.592422 2 N pz 10 -1.531777 1 O s
39 1.530599 2 N py 196 1.358041 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786121D+00
MO Center= 6.1D-01, 6.9D-02, -9.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.963797 13 H s 10 2.782197 1 O s
192 -2.431105 9 C s 37 -1.841405 2 N s
101 1.813760 5 C s 155 1.815880 7 N s
11 -1.626489 1 O px 207 -1.569709 9 C d 0
128 -1.226983 6 N s 196 -1.144845 9 C s
Vector 177 Occ=0.000000D+00 E= 1.804797D+00
MO Center= -1.8D-01, -3.6D-01, 2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.395619 6 N s 159 6.304962 7 N s
155 -5.162934 7 N s 132 -4.416775 6 N s
275 3.562680 13 H s 131 -3.112839 6 N pz
37 -2.982848 2 N s 68 -2.976015 3 O s
64 2.792091 3 O s 158 -2.630736 7 N pz
Vector 178 Occ=0.000000D+00 E= 1.866751D+00
MO Center= 2.3D-03, 2.4D-01, -1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.582428 6 N s 41 -4.265606 2 N s
250 4.123452 11 N s 83 3.949131 4 H s
64 -3.893139 3 O s 159 -3.597204 7 N s
108 3.518692 5 C pz 174 3.522454 8 H s
195 -3.513669 9 C pz 219 -3.498459 10 O s
Vector 179 Occ=0.000000D+00 E= 1.908239D+00
MO Center= -1.5D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.385446 5 C s 250 -5.046367 11 N s
37 -4.535151 2 N s 159 4.244882 7 N s
265 -4.188212 12 H s 105 3.741079 5 C s
10 3.606197 1 O s 103 -3.520396 5 C py
40 2.854759 2 N pz 275 -2.700587 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950458D+00
MO Center= -4.3D-01, -7.6D-01, 9.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.283207 6 N s 83 3.964873 4 H s
275 3.677356 13 H s 10 -3.450153 1 O s
64 -3.351550 3 O s 101 3.195092 5 C s
155 2.370874 7 N s 104 -2.138917 5 C pz
67 -2.104001 3 O pz 265 -1.971240 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007459D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.090509 1 O s 39 5.610985 2 N py
37 -3.793229 2 N s 41 3.616411 2 N s
12 3.097892 1 O py 103 -2.752277 5 C py
38 -2.720866 2 N px 128 2.536239 6 N s
159 2.318070 7 N s 11 -2.020998 1 O px
Vector 182 Occ=0.000000D+00 E= 2.046866D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.366470 3 O s 41 6.816243 2 N s
37 -6.724590 2 N s 38 3.826221 2 N px
40 -3.718183 2 N pz 65 3.410504 3 O px
103 2.607859 5 C py 246 2.591859 11 N s
196 -2.436944 9 C s 128 -2.380819 6 N s
Vector 183 Occ=0.000000D+00 E= 2.146231D+00
MO Center= -3.1D-01, -1.0D+00, 9.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.987170 2 N s 37 -4.075221 2 N s
68 -3.277140 3 O s 196 -3.058920 9 C s
108 -2.716886 5 C pz 159 -2.312213 7 N s
12 2.264851 1 O py 10 2.143370 1 O s
83 2.107404 4 H s 132 2.026864 6 N s
Vector 184 Occ=0.000000D+00 E= 2.171205D+00
MO Center= 3.9D-01, 4.5D-01, -8.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.929218 2 N s 132 -1.920096 6 N s
206 -1.828354 9 C d -1 249 1.623293 11 N pz
174 -1.588610 8 H s 14 -1.569083 1 O s
107 1.571532 5 C py 115 -1.570519 5 C d -1
221 -1.571250 10 O py 196 -1.383091 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210340D+00
MO Center= -9.1D-02, -4.5D-01, 3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.419539 6 N s 159 -2.874080 7 N s
196 2.341624 9 C s 10 2.062964 1 O s
105 -1.876268 5 C s 246 -1.800812 11 N s
64 -1.756850 3 O s 118 1.747796 5 C d 2
103 -1.612943 5 C py 116 1.552290 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280040D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.794844 10 O s 192 9.448727 9 C s
195 -5.018184 9 C pz 159 -4.836252 7 N s
222 -4.703076 10 O pz 223 -4.661300 10 O s
132 4.152272 6 N s 104 -3.460693 5 C pz
128 -3.166795 6 N s 155 2.934253 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322358D+00
MO Center= -3.8D-01, -9.4D-01, 9.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.044440 1 O s 43 2.850319 2 N py
192 -2.360796 9 C s 68 -2.084572 3 O s
219 1.550034 10 O s 67 1.436996 3 O pz
44 1.405813 2 N pz 107 -1.343469 5 C py
41 -1.324566 2 N s 12 1.205476 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391308D+00
MO Center= 5.5D-01, 3.4D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.433953 9 C px 192 1.164225 9 C s
14 -1.033087 1 O s 41 0.995157 2 N s
43 -0.990972 2 N py 185 -0.948943 9 C px
276 -0.841819 13 H s 42 0.799540 2 N px
68 0.792572 3 O s 191 0.701859 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.442134D+00
MO Center= -8.4D-01, -1.3D+00, 2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.279271 2 N s 68 -3.494407 3 O s
14 -2.974893 1 O s 37 1.942215 2 N s
101 -1.921668 5 C s 83 1.847117 4 H s
108 -1.799573 5 C pz 44 1.697305 2 N pz
107 1.633537 5 C py 275 1.615430 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481421D+00
MO Center= -5.7D-02, -2.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.986674 3 O s 42 1.883644 2 N px
14 -1.729441 1 O s 43 -1.422237 2 N py
159 1.429206 7 N s 132 -1.302434 6 N s
98 1.134861 5 C px 250 -1.074361 11 N s
265 -1.007240 12 H s 189 -0.774887 9 C px
Vector 191 Occ=0.000000D+00 E= 2.602149D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.649317 7 N s 265 4.388132 12 H s
132 4.284634 6 N s 248 4.154502 11 N py
105 -3.820026 5 C s 101 -3.775189 5 C s
174 -3.772819 8 H s 157 3.525682 7 N py
250 2.791988 11 N s 196 2.126509 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776203D+00
MO Center= 2.7D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.517207 7 N s 132 -7.521031 6 N s
250 6.707959 11 N s 192 -6.028500 9 C s
246 4.946396 11 N s 174 4.508065 8 H s
41 -4.308391 2 N s 157 -4.266883 7 N py
248 3.430826 11 N py 101 -3.089991 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832343D+00
MO Center= 4.0D-01, 3.1D-01, -7.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.943081 7 N s 132 0.901290 6 N s
250 -0.723778 11 N s 128 0.694810 6 N s
200 -0.671535 9 C d -2 41 0.613645 2 N s
275 -0.510755 13 H s 109 0.498142 5 C d -2
113 -0.424904 5 C d 2 205 0.424627 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.857924D+00
MO Center= 3.0D-01, 1.6D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.498223 11 N s 132 -1.262691 6 N s
159 1.116421 7 N s 64 1.007255 3 O s
192 -1.010098 9 C s 41 0.921843 2 N s
103 0.804571 5 C py 102 -0.671515 5 C px
10 -0.649818 1 O s 130 0.637307 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876881D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.898244 11 N s 246 -3.096049 11 N s
159 -2.977417 7 N s 192 2.726517 9 C s
132 2.434889 6 N s 128 -2.387586 6 N s
105 -2.335457 5 C s 155 2.346104 7 N s
219 -2.083105 10 O s 196 1.895309 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912151D+00
MO Center= 3.0D-01, 1.0D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.171639 7 N s 101 0.978315 5 C s
132 -0.837898 6 N s 192 -0.760395 9 C s
41 -0.636608 2 N s 250 -0.611054 11 N s
135 0.583694 6 N pz 83 0.565749 4 H s
105 0.566212 5 C s 200 -0.554480 9 C d -2
Vector 197 Occ=0.000000D+00 E= 2.942978D+00
MO Center= 3.2D-01, -1.0D-02, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.452303 5 C s 128 -2.670743 6 N s
37 -2.339305 2 N s 41 2.216467 2 N s
246 -2.018450 11 N s 155 1.986639 7 N s
132 -1.498980 6 N s 190 -1.405412 9 C py
250 1.370080 11 N s 223 -1.349844 10 O s
Vector 198 Occ=0.000000D+00 E= 3.004181D+00
MO Center= 3.4D-01, 5.3D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.382693 7 N s 128 4.192396 6 N s
103 -2.791262 5 C py 37 -1.943526 2 N s
130 -1.808202 6 N py 250 -1.771686 11 N s
249 -1.742218 11 N pz 99 -1.666915 5 C py
190 1.592360 9 C py 41 1.543701 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009689D+00
MO Center= 4.7D-01, 4.5D-01, -9.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.638183 7 N s 128 -1.984721 6 N s
103 1.309251 5 C py 190 -1.071330 9 C py
37 1.010894 2 N s 249 0.988288 11 N pz
130 0.921947 6 N py 41 -0.860963 2 N s
99 0.793680 5 C py 40 -0.765352 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.082925D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.895403 7 N s 250 -2.073131 11 N s
101 1.951620 5 C s 157 -1.719278 7 N py
206 -1.595287 9 C d -1 194 -1.561213 9 C py
132 -1.454877 6 N s 161 -1.312926 7 N py
198 -1.192463 9 C py 174 1.115728 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118527D+00
MO Center= 4.5D-01, 1.5D-02, -7.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.082098 9 C s 128 -2.776570 6 N s
132 -2.728075 6 N s 37 2.250160 2 N s
265 -2.217728 12 H s 103 2.195866 5 C py
248 -2.014617 11 N py 159 1.812878 7 N s
99 1.778805 5 C py 250 -1.509929 11 N s
Vector 202 Occ=0.000000D+00 E= 3.134008D+00
MO Center= 1.9D-01, 6.4D-02, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.483290 5 C s 159 -3.362507 7 N s
192 -3.299095 9 C s 249 -3.194737 11 N pz
104 -2.357777 5 C pz 132 2.161970 6 N s
41 -2.137646 2 N s 246 -1.810546 11 N s
196 1.785431 9 C s 247 1.746437 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183562D+00
MO Center= 3.5D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.891576 7 N px 159 -0.762191 7 N s
148 -0.736954 7 N px 132 0.580299 6 N s
154 0.580549 7 N pz 250 0.545912 11 N s
105 -0.507588 5 C s 177 0.499581 8 H px
125 0.493940 6 N px 129 -0.488672 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224969D+00
MO Center= 2.2D-03, 6.5D-02, -1.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.223153 11 N s 250 3.152532 11 N s
248 2.777569 11 N py 101 -2.678328 5 C s
104 2.532874 5 C pz 37 -2.332901 2 N s
265 2.160250 12 H s 159 -2.031191 7 N s
132 1.908592 6 N s 40 1.870509 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.234953D+00
MO Center= -4.1D-03, 5.0D-02, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.040402 2 N s 250 -4.131887 11 N s
132 -3.852604 6 N s 248 -3.844970 11 N py
155 -2.715403 7 N s 196 -2.545760 9 C s
37 -2.431955 2 N s 161 -2.367794 7 N py
105 2.275654 5 C s 265 -2.240370 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302558D+00
MO Center= 4.0D-01, 1.6D-01, -7.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.442026 11 N s 219 -3.952188 10 O s
37 -3.564519 2 N s 195 -2.992187 9 C pz
248 2.874282 11 N py 191 -2.563843 9 C pz
104 2.024579 5 C pz 100 1.774421 5 C pz
155 1.686982 7 N s 194 1.560287 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332563D+00
MO Center= 6.9D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.773608 11 N px 268 0.693703 12 H px
41 -0.649017 2 N s 239 -0.635740 11 N px
38 -0.597266 2 N px 132 0.582285 6 N s
250 0.497548 11 N s 245 0.491457 11 N pz
248 0.471353 11 N py 270 0.415992 12 H pz
Vector 208 Occ=0.000000D+00 E= 3.398935D+00
MO Center= -4.9D-01, -7.5D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.851226 2 N s 14 -1.221915 1 O s
38 1.195936 2 N px 34 -1.003605 2 N px
132 0.995252 6 N s 101 -0.948071 5 C s
43 -0.932054 2 N py 159 -0.912228 7 N s
105 -0.885155 5 C s 36 -0.795951 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.424842D+00
MO Center= -4.9D-01, -3.0D-01, 8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.721359 2 N s 246 2.638212 11 N s
159 -2.480760 7 N s 132 2.138623 6 N s
101 -2.039928 5 C s 195 -1.120895 9 C pz
223 -1.123377 10 O s 135 -1.010892 6 N pz
68 -0.953428 3 O s 250 0.908687 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433393D+00
MO Center= -2.9D-01, 6.6D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.206183 2 N s 246 1.423332 11 N s
159 -1.297410 7 N s 132 1.145666 6 N s
101 -1.023002 5 C s 108 -0.849868 5 C pz
125 0.808203 6 N px 196 -0.802233 9 C s
68 -0.755019 3 O s 14 -0.654523 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466953D+00
MO Center= -6.2D-01, -5.3D-01, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.652373 7 N s 132 -2.908608 6 N s
135 1.915168 6 N pz 101 1.721072 5 C s
39 -1.403582 2 N py 134 -1.399618 6 N py
43 -1.118988 2 N py 252 1.120220 11 N py
246 1.065419 11 N s 265 -1.057042 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500711D+00
MO Center= 7.6D-02, 2.7D-01, -2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.156754 6 N s 159 -4.263946 7 N s
192 1.674251 9 C s 162 -1.518122 7 N pz
175 -1.507336 8 H s 161 1.479351 7 N py
219 -1.287643 10 O s 266 1.264445 12 H s
196 1.171302 9 C s 135 -1.150110 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537932D+00
MO Center= -6.9D-01, -5.6D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.417590 7 N s 41 -1.239434 2 N s
250 -0.930620 11 N s 44 -0.884926 2 N pz
132 -0.874160 6 N s 266 0.871427 12 H s
86 -0.861510 4 H px 104 0.785813 5 C pz
155 -0.760546 7 N s 249 0.756657 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564749D+00
MO Center= -1.4D-02, -2.2D-01, -7.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.828754 7 N s 132 -3.326582 6 N s
192 -1.427989 9 C s 249 1.314912 11 N pz
104 1.269286 5 C pz 266 1.195340 12 H s
247 -1.177750 11 N px 68 -1.140329 3 O s
219 1.058287 10 O s 135 1.035953 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.574964D+00
MO Center= -1.1D-01, 2.0D-01, 1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.040979 6 N s 159 -1.958706 7 N s
249 -1.025757 11 N pz 192 0.959365 9 C s
156 0.715554 7 N px 152 -0.708755 7 N px
246 -0.692794 11 N s 68 0.686327 3 O s
102 0.685853 5 C px 219 -0.650991 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629763D+00
MO Center= 6.7D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.118186 11 N px 249 0.846140 11 N pz
243 -0.834731 11 N px 159 0.735116 7 N s
268 0.729825 12 H px 132 -0.695432 6 N s
239 0.643569 11 N px 41 0.615333 2 N s
102 -0.540314 5 C px 271 -0.531387 12 H px
Vector 217 Occ=0.000000D+00 E= 3.635507D+00
MO Center= -3.1D-01, -3.8D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.875766 2 N s 132 3.211599 6 N s
159 -3.022881 7 N s 101 -2.885849 5 C s
105 -2.704570 5 C s 155 2.404793 7 N s
41 2.200189 2 N s 196 2.172064 9 C s
104 -2.000187 5 C pz 192 1.932637 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700008D+00
MO Center= -2.6D-02, -1.3D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.965792 5 C s 37 -2.725378 2 N s
159 2.497319 7 N s 155 -2.210295 7 N s
192 2.056257 9 C s 266 -1.708863 12 H s
105 1.697929 5 C s 104 1.639041 5 C pz
115 -1.559608 5 C d -1 248 -1.553350 11 N py
Vector 219 Occ=0.000000D+00 E= 3.720050D+00
MO Center= -3.8D-01, -1.6D+00, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.817152 5 C s 155 -1.798027 7 N s
276 -1.645837 13 H s 14 1.355600 1 O s
159 1.353648 7 N s 246 -1.354623 11 N s
266 -1.293030 12 H s 41 -1.192111 2 N s
128 1.107438 6 N s 132 -1.063056 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730489D+00
MO Center= -3.6D-01, 4.9D-01, 5.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.706126 2 N s 246 -2.318660 11 N s
192 2.067475 9 C s 196 1.744259 9 C s
159 -1.684370 7 N s 105 -1.608716 5 C s
104 -1.526031 5 C pz 14 -1.389732 1 O s
84 1.221857 4 H s 101 -1.222164 5 C s
Vector 221 Occ=0.000000D+00 E= 3.744099D+00
MO Center= -5.5D-01, -6.3D-01, 1.3D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.679600 11 N s 132 2.562079 6 N s
155 -2.541816 7 N s 192 2.436118 9 C s
159 -2.031995 7 N s 128 1.815184 6 N s
84 -1.689103 4 H s 101 1.463465 5 C s
103 -1.445551 5 C py 104 -1.430032 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835415D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.657877 9 C s 248 -2.810237 11 N py
246 -2.669343 11 N s 101 2.562831 5 C s
159 -2.097921 7 N s 196 1.971642 9 C s
132 1.945372 6 N s 128 -1.842934 6 N s
157 1.849651 7 N py 252 -1.732537 11 N py
Vector 223 Occ=0.000000D+00 E= 3.848802D+00
MO Center= 3.4D-01, -9.8D-02, -4.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.674798 7 N s 132 5.389420 6 N s
101 -4.512799 5 C s 105 -2.762827 5 C s
249 2.746130 11 N pz 250 2.189931 11 N s
196 2.051017 9 C s 246 1.919328 11 N s
158 -1.877521 7 N pz 135 -1.833012 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.915007D+00
MO Center= -4.3D-01, -4.2D-01, 8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.914199 6 N s 159 -4.167262 7 N s
246 -2.235634 11 N s 250 -2.025879 11 N s
192 1.787913 9 C s 196 1.693286 9 C s
128 1.630592 6 N s 10 -1.534408 1 O s
155 -1.478560 7 N s 35 -1.452847 2 N py
Vector 225 Occ=0.000000D+00 E= 4.087867D+00
MO Center= -2.8D-01, 9.0D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.254643 6 N s 101 -2.479709 5 C s
159 2.244046 7 N s 155 -2.182564 7 N s
132 -1.476690 6 N s 158 -1.442767 7 N pz
246 -1.327889 11 N s 103 -1.277227 5 C py
41 1.244451 2 N s 131 -1.192813 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262720D+00
MO Center= -3.3D-01, 1.9D-01, 4.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.709708 6 N s 159 4.999645 7 N s
155 -4.098515 7 N s 132 -3.914254 6 N s
37 -2.278954 2 N s 158 -2.038328 7 N pz
131 -1.678654 6 N pz 192 1.573052 9 C s
99 -1.498815 5 C py 41 1.426593 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316318D+00
MO Center= -5.5D-02, 1.4D+00, -4.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.389381 7 N s 132 -1.371653 6 N s
128 1.325756 6 N s 159 1.303743 7 N s
192 1.070267 9 C s 196 -1.047852 9 C s
105 0.974327 5 C s 219 -0.755717 10 O s
165 0.654441 7 N d 0 174 0.580345 8 H s
Vector 228 Occ=0.000000D+00 E= 4.324918D+00
MO Center= 2.8D-01, 1.1D+00, -9.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.282493 6 N s 159 -2.808626 7 N s
192 -2.379373 9 C s 196 2.087678 9 C s
105 -2.060643 5 C s 155 2.025637 7 N s
219 1.877327 10 O s 174 -1.460047 8 H s
128 -1.248034 6 N s 246 1.176773 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362168D+00
MO Center= -1.2D-01, 4.4D-01, 4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.822384 5 C s 37 -4.442567 2 N s
155 2.319112 7 N s 159 -2.108182 7 N s
103 -1.854676 5 C py 128 -1.736918 6 N s
40 1.466737 2 N pz 246 -1.457025 11 N s
158 1.448517 7 N pz 131 1.196574 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412296D+00
MO Center= -2.7D-01, 9.8D-01, 7.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.561787 6 N d -2 163 0.450815 7 N d -2
140 -0.429888 6 N d 2 137 0.421886 6 N d -1
42 0.394732 2 N px 141 -0.384654 6 N d -2
275 -0.329728 13 H s 47 0.326194 2 N d 0
10 0.321143 1 O s 102 -0.300201 5 C px
Vector 231 Occ=0.000000D+00 E= 4.459507D+00
MO Center= 8.8D-02, -3.1D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.583043 2 N py 256 0.580808 11 N d 0
102 0.548242 5 C px 67 0.543373 3 O pz
39 0.495065 2 N py 54 0.480123 2 N d 2
10 0.475339 1 O s 49 -0.472887 2 N d 2
14 0.466120 1 O s 38 -0.435274 2 N px
Vector 232 Occ=0.000000D+00 E= 4.483887D+00
MO Center= -2.1D-01, 1.2D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.621895 5 C s 41 0.602681 2 N s
45 0.552811 2 N d -2 50 -0.518225 2 N d -2
64 0.500405 3 O s 46 0.368225 2 N d -1
40 -0.327444 2 N pz 167 0.327733 7 N d 2
136 0.325745 6 N d -2 53 -0.316951 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.527162D+00
MO Center= -1.5D-01, 2.8D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.961126 5 C s 128 -4.809641 6 N s
103 1.844997 5 C py 155 1.842830 7 N s
246 -1.438793 11 N s 252 -1.236872 11 N py
130 1.086796 6 N py 196 0.976964 9 C s
37 -0.966511 2 N s 131 0.959571 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543073D+00
MO Center= -7.1D-02, 3.2D-01, -5.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.395481 5 C s 128 -1.008547 6 N s
246 -0.607493 11 N s 41 -0.532470 2 N s
129 -0.530010 6 N px 47 0.492797 2 N d 0
138 -0.483554 6 N d 0 170 0.473194 7 N d 0
10 0.465090 1 O s 158 0.460597 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573089D+00
MO Center= -1.0D-01, -9.5D-01, 7.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.104948 5 C s 37 -2.172945 2 N s
128 -2.095537 6 N s 246 -2.067470 11 N s
105 1.713492 5 C s 14 -1.271067 1 O s
9 -1.086305 1 O pz 192 1.016116 9 C s
250 -1.019994 11 N s 43 -0.998707 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576185D+00
MO Center= -6.8D-02, 6.6D-01, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.128175 5 C s 41 1.271142 2 N s
105 1.270260 5 C s 196 -1.194511 9 C s
68 -1.099987 3 O s 128 -0.975857 6 N s
108 -0.908044 5 C pz 37 -0.896712 2 N s
42 -0.799050 2 N px 44 0.714580 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605301D+00
MO Center= -6.3D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.328659 5 C s 128 -2.798534 6 N s
105 2.507839 5 C s 155 2.197312 7 N s
196 -2.191949 9 C s 68 -1.673484 3 O s
159 -1.606267 7 N s 108 -1.403902 5 C pz
37 -1.369439 2 N s 131 1.342803 6 N pz
Vector 238 Occ=0.000000D+00 E= 4.625845D+00
MO Center= 3.5D-01, 5.0D-01, -7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.329187 6 N s 159 -2.899830 7 N s
155 2.700100 7 N s 246 -2.196897 11 N s
130 -1.583795 6 N py 134 1.537301 6 N py
135 -1.435892 6 N pz 131 1.376937 6 N pz
158 1.265284 7 N pz 195 -1.261591 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651255D+00
MO Center= 7.7D-01, 3.5D-01, -1.4D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.958147 10 O px 212 -0.768105 10 O px
220 -0.693029 10 O px 218 0.569977 10 O pz
101 -0.517502 5 C s 41 0.478518 2 N s
214 -0.459418 10 O pz 43 0.424116 2 N py
68 -0.421642 3 O s 222 -0.419020 10 O pz
Vector 240 Occ=0.000000D+00 E= 4.675841D+00
MO Center= 3.4D-02, -1.0D-01, -1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.641632 11 N s 101 0.627178 5 C s
250 -0.556647 11 N s 105 0.552779 5 C s
108 -0.549275 5 C pz 52 -0.520179 2 N d 0
141 0.515680 6 N d -2 196 -0.516769 9 C s
192 0.500390 9 C s 114 0.486489 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.691747D+00
MO Center= -2.8D-01, 1.1D+00, 6.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.207591 6 N s 159 -5.178085 7 N s
155 -2.072190 7 N s 37 -2.038903 2 N s
192 1.943468 9 C s 103 -1.594756 5 C py
130 -1.586852 6 N py 128 1.512701 6 N s
195 1.347552 9 C pz 162 -1.305576 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735278D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.114837 5 C s 216 0.781087 10 O px
105 0.669644 5 C s 37 -0.646346 2 N s
132 -0.625519 6 N s 212 -0.609475 10 O px
128 -0.556387 6 N s 159 0.556525 7 N s
116 -0.515305 5 C d 0 259 -0.509763 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.769724D+00
MO Center= -4.2D-01, -5.8D-01, 8.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.119559 5 C s 105 1.270295 5 C s
246 -1.203781 11 N s 41 -1.044180 2 N s
159 1.007455 7 N s 132 -0.894426 6 N s
104 -0.885691 5 C pz 44 0.682738 2 N pz
250 -0.676502 11 N s 61 -0.618808 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806300D+00
MO Center= 1.5D-01, 1.0D+00, -6.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.517579 7 N s 132 2.458964 6 N s
105 -2.284710 5 C s 128 -1.919770 6 N s
159 -1.884988 7 N s 192 -1.866740 9 C s
104 -1.456514 5 C pz 196 1.353634 9 C s
37 1.290915 2 N s 195 -1.266586 9 C pz
Vector 245 Occ=0.000000D+00 E= 4.829550D+00
MO Center= 4.2D-01, -1.6D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.675356 5 C s 41 -2.270911 2 N s
37 -1.941199 2 N s 128 -1.750931 6 N s
132 1.682117 6 N s 104 1.441223 5 C pz
40 1.298499 2 N pz 155 1.209999 7 N s
103 -1.146603 5 C py 260 1.022228 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882565D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.226119 5 C s 246 -1.536499 11 N s
41 -1.308401 2 N s 248 1.166141 11 N py
266 1.123281 12 H s 261 -0.994381 11 N d 0
37 -0.954829 2 N s 196 0.935750 9 C s
262 -0.862805 11 N d 1 249 -0.823646 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.944013D+00
MO Center= -3.4D-01, 4.7D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.995384 2 N s 128 -1.857259 6 N s
159 -1.848204 7 N s 132 1.815319 6 N s
10 1.265275 1 O s 131 1.163954 6 N pz
104 -1.042756 5 C pz 39 0.950280 2 N py
103 0.934598 5 C py 100 -0.825544 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992494D+00
MO Center= -2.4D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.571294 6 N s 159 -3.493375 7 N s
155 2.120025 7 N s 246 2.117198 11 N s
158 1.935232 7 N pz 131 1.820837 6 N pz
130 -1.529397 6 N py 101 -1.503935 5 C s
128 -1.413338 6 N s 64 -1.312541 3 O s
Vector 249 Occ=0.000000D+00 E= 4.996924D+00
MO Center= -2.4D-01, -8.7D-01, 7.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.618229 6 N s 159 -1.145702 7 N s
10 -1.116203 1 O s 132 1.064325 6 N s
103 -0.989906 5 C py 118 0.973515 5 C d 2
155 -0.963565 7 N s 249 -0.953686 11 N pz
260 -0.953732 11 N d -1 53 0.903849 2 N d 1
Vector 250 Occ=0.000000D+00 E= 5.086222D+00
MO Center= 6.2D-02, 1.9D-02, -9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.458554 5 C pz 265 2.256593 12 H s
155 -2.194504 7 N s 250 2.069625 11 N s
41 -2.032582 2 N s 37 -1.970281 2 N s
105 -1.638982 5 C s 248 1.647120 11 N py
108 1.443961 5 C pz 246 1.424791 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138194D+00
MO Center= 4.8D-01, 5.0D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.535014 7 N s 132 -2.598293 6 N s
194 -1.733880 9 C py 157 -1.691408 7 N py
174 1.610290 8 H s 37 -1.442241 2 N s
206 -1.345832 9 C d -1 250 -1.323890 11 N s
245 1.260992 11 N pz 161 -1.220445 7 N py
Vector 252 Occ=0.000000D+00 E= 5.213405D+00
MO Center= -6.6D-01, -7.2D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.045660 3 O s 159 1.812006 7 N s
68 -1.639383 3 O s 132 -1.630833 6 N s
100 -1.107214 5 C pz 36 -1.078195 2 N pz
83 -1.017931 4 H s 61 0.892379 3 O px
265 -0.870242 12 H s 115 0.855442 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329538D+00
MO Center= -6.8D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.927041 9 C s 14 1.782099 1 O s
155 -1.634951 7 N s 10 -1.574900 1 O s
68 -1.574164 3 O s 174 1.113068 8 H s
101 1.106676 5 C s 196 1.083671 9 C s
37 -1.035565 2 N s 64 1.038082 3 O s
Vector 254 Occ=0.000000D+00 E= 5.419961D+00
MO Center= 9.8D-02, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.906730 7 N s 265 2.769696 12 H s
174 -2.547822 8 H s 128 -2.411656 6 N s
250 2.409020 11 N s 249 1.541350 11 N pz
248 1.520633 11 N py 14 1.425901 1 O s
172 -1.432147 7 N d 2 101 -1.400112 5 C s
Vector 255 Occ=0.000000D+00 E= 5.558916D+00
MO Center= 2.3D-01, -4.5D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.079534 7 N s 246 4.642380 11 N s
132 -4.617141 6 N s 68 -2.214526 3 O s
196 -1.730904 9 C s 161 -1.704909 7 N py
192 -1.589189 9 C s 14 1.457209 1 O s
128 -1.354933 6 N s 64 1.299495 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597429D+00
MO Center= -2.1D-01, 8.0D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.133409 6 N s 246 -1.809942 11 N s
159 -1.535212 7 N s 103 -1.515659 5 C py
154 -1.072717 7 N pz 132 1.052582 6 N s
14 -1.010289 1 O s 127 -0.991233 6 N pz
130 -0.984139 6 N py 153 0.987191 7 N py
Vector 257 Occ=0.000000D+00 E= 5.768146D+00
MO Center= 6.2D-01, 2.2D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.313647 7 N s 132 5.181155 6 N s
219 -4.931468 10 O s 192 3.766398 9 C s
196 3.030377 9 C s 41 -2.256931 2 N s
105 -2.244774 5 C s 191 -2.221334 9 C pz
195 -1.927510 9 C pz 218 -1.697650 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822809D+00
MO Center= -7.8D-01, -7.7D-01, 1.5D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.469586 3 O pz 219 1.339733 10 O s
159 -1.328989 7 N s 132 1.251900 6 N s
68 1.181216 3 O s 34 -1.083926 2 N px
41 -1.072936 2 N s 36 0.952689 2 N pz
8 0.873269 1 O py 59 -0.864649 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858800D+00
MO Center= 2.2D-01, -5.3D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.568791 10 O s 159 2.484982 7 N s
192 -2.459382 9 C s 104 2.234733 5 C pz
132 -2.151219 6 N s 105 2.008501 5 C s
196 -1.900446 9 C s 37 -1.801454 2 N s
191 1.785726 9 C pz 246 1.700518 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411415D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.851388 10 O d -2 228 0.555811 10 O d -1
231 -0.484106 10 O d 2 232 -0.455087 10 O d -2
233 -0.296754 10 O d -1 236 0.259340 10 O d 2
205 0.218442 9 C d -2 206 0.145940 9 C d -1
230 0.123992 10 O d 1 247 0.123527 11 N px
Vector 261 Occ=0.000000D+00 E= 6.455311D+00
MO Center= -9.0D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.886913 7 N s 10 0.700306 1 O s
39 0.690488 2 N py 40 0.691962 2 N pz
103 -0.671717 5 C py 72 0.591576 3 O d -2
38 -0.568533 2 N px 128 0.565413 6 N s
73 0.531807 3 O d -1 37 -0.508093 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467656D+00
MO Center= 8.0D-01, 2.2D-02, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.346116 9 C s 101 1.276357 5 C s
159 -1.270488 7 N s 132 1.117971 6 N s
41 -1.046567 2 N s 155 0.997293 7 N s
195 -0.977130 9 C pz 219 -0.946199 10 O s
128 -0.792186 6 N s 105 -0.780167 5 C s
Vector 263 Occ=0.000000D+00 E= 6.478250D+00
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.110862 5 C s 105 1.749830 5 C s
246 -1.398704 11 N s 196 -1.203445 9 C s
37 -1.173920 2 N s 195 1.153694 9 C pz
219 1.074361 10 O s 155 -0.792976 7 N s
250 -0.768409 11 N s 41 -0.759489 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505791D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.068353 11 N s 41 -0.850181 2 N s
159 -0.817937 7 N s 155 0.799624 7 N s
19 0.734281 1 O d -1 73 -0.698463 3 O d -1
10 -0.650892 1 O s 128 -0.625297 6 N s
246 0.547026 11 N s 108 0.543187 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.523824D+00
MO Center= -8.3D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.894500 5 C s 37 1.740651 2 N s
41 1.295537 2 N s 105 -1.177284 5 C s
196 0.774459 9 C s 39 0.761310 2 N py
104 -0.671338 5 C pz 14 -0.651817 1 O s
76 0.654341 3 O d 2 132 0.654389 6 N s
Vector 266 Occ=0.000000D+00 E= 6.627190D+00
MO Center= -1.1D+00, -7.7D-01, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.573518 3 O s 159 -1.114750 7 N s
128 -0.979327 6 N s 68 0.972274 3 O s
65 0.957141 3 O px 246 0.889195 11 N s
103 0.824321 5 C py 40 -0.729119 2 N pz
72 0.732002 3 O d -2 83 -0.724266 4 H s
Vector 267 Occ=0.000000D+00 E= 6.677058D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.851843 10 O d 0 234 -0.656622 10 O d 0
230 -0.547651 10 O d 1 220 -0.497626 10 O px
207 -0.487062 9 C d 0 10 0.460369 1 O s
231 -0.424527 10 O d 2 235 0.421035 10 O d 1
159 -0.406551 7 N s 14 0.329213 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690138D+00
MO Center= -4.8D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.799691 7 N s 10 1.716433 1 O s
41 1.438240 2 N s 39 1.355373 2 N py
101 -1.170432 5 C s 14 1.163314 1 O s
104 -1.103112 5 C pz 132 1.100752 6 N s
40 -1.077889 2 N pz 11 -1.066116 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765010D+00
MO Center= -1.2D+00, -6.8D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.746321 3 O s 68 2.706190 3 O s
39 -1.636366 2 N py 159 -1.596197 7 N s
37 -1.571755 2 N s 14 -1.511780 1 O s
38 1.396195 2 N px 65 1.230430 3 O px
10 -1.219231 1 O s 83 -1.155475 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777263D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.198302 2 N s 10 -2.243941 1 O s
14 -1.912602 1 O s 43 -1.083994 2 N py
192 1.053453 9 C s 196 0.984454 9 C s
132 0.955959 6 N s 103 0.853630 5 C py
12 -0.842721 1 O py 275 0.824427 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853386D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.542368 9 C s 219 -2.565333 10 O s
132 2.338053 6 N s 159 -2.170897 7 N s
223 -1.698673 10 O s 222 -1.517829 10 O pz
196 1.202096 9 C s 250 -1.091356 11 N s
246 -1.051047 11 N s 230 0.878232 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898685D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.303035 9 C d -1 221 1.066479 10 O py
228 -0.966762 10 O d -1 233 0.944607 10 O d -1
246 0.832907 11 N s 248 0.824263 11 N py
205 -0.620106 9 C d -2 192 -0.615883 9 C s
157 0.516795 7 N py 209 0.500066 9 C d 2
Vector 273 Occ=0.000000D+00 E= 6.990058D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.484457 1 O s 68 -2.403033 3 O s
275 1.719643 13 H s 12 1.649054 1 O py
43 1.622991 2 N py 39 1.269749 2 N py
67 1.252762 3 O pz 38 -1.174310 2 N px
159 1.159946 7 N s 42 -1.084759 2 N px
Vector 274 Occ=0.000000D+00 E= 7.033059D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.824151 2 N s 83 -1.657017 4 H s
67 1.554282 3 O pz 159 1.481346 7 N s
132 -1.156223 6 N s 68 -1.069201 3 O s
12 -0.956104 1 O py 275 -0.830349 13 H s
64 0.825212 3 O s 91 0.765969 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352792D+01
MO Center= 9.7D-02, 1.4D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034694 5 C s 92 -1.838821 5 C s
101 -1.690097 5 C s 246 1.276921 11 N s
192 -1.188252 9 C s 37 1.055071 2 N s
184 0.980580 9 C s 183 -0.886275 9 C s
97 -0.873933 5 C s 219 0.858172 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372766D+01
MO Center= 6.7D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055415 9 C s 183 -1.842831 9 C s
219 1.743277 10 O s 192 -1.240053 9 C s
196 1.105787 9 C s 188 -1.067422 9 C s
105 -1.019526 5 C s 93 -0.991447 5 C s
195 0.942199 9 C pz 92 0.888527 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498796D+01
MO Center= -1.9D-01, 6.4D-01, 6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423707 5 C s 147 -1.387558 7 N s
146 1.305528 7 N s 29 -1.284926 2 N s
28 1.206359 2 N s 120 -1.156553 6 N s
119 1.088723 6 N s 128 -0.893628 6 N s
250 -0.855687 11 N s 192 0.810008 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517083D+01
MO Center= -2.5D-01, 1.4D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.729781 2 N s 28 1.614984 2 N s
147 1.379048 7 N s 146 -1.290421 7 N s
192 -0.629999 9 C s 250 0.628528 11 N s
104 0.560183 5 C pz 41 -0.541699 2 N s
33 0.506776 2 N s 37 -0.490095 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520595D+01
MO Center= 4.4D-02, 5.0D-01, -2.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.372019 6 N s 238 -1.358475 11 N s
119 1.283398 6 N s 237 1.272680 11 N s
147 0.987038 7 N s 146 -0.922822 7 N s
128 -0.865766 6 N s 29 0.762023 2 N s
103 0.760338 5 C py 159 -0.720801 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528682D+01
MO Center= 2.2D-01, 3.1D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.715064 11 N s 237 1.602786 11 N s
120 1.356192 6 N s 119 -1.265490 6 N s
246 -1.027927 11 N s 128 0.896174 6 N s
147 -0.678683 7 N s 195 0.645736 9 C pz
146 0.633020 7 N s 105 0.620467 5 C s
Vector 281 Occ=0.000000D+00 E= 4.952991D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.210977 2 N s 2 1.788468 1 O s
1 -1.710790 1 O s 56 1.519089 3 O s
55 -1.453365 3 O s 14 -1.092849 1 O s
68 -0.841571 3 O s 10 0.692368 1 O s
64 0.542240 3 O s 108 -0.539614 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956583D+01
MO Center= -8.3D-01, -1.2D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.777221 3 O s 55 1.698827 3 O s
2 1.525006 1 O s 1 -1.457486 1 O s
68 1.075610 3 O s 14 -0.892535 1 O s
64 -0.778799 3 O s 10 0.678405 1 O s
43 -0.642748 2 N py 132 0.642185 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967025D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.340155 10 O s 210 2.235548 10 O s
195 -0.746740 9 C pz 219 -0.702555 10 O s
128 -0.532966 6 N s 223 -0.443568 10 O s
215 0.423794 10 O s 155 0.405632 7 N s
193 0.396474 9 C px 105 -0.391507 5 C s
center of mass
--------------
x = 0.06162390 y = -0.01561439 z = -0.13137500
moments of inertia (a.u.)
------------------
1724.500697577802 -129.877472117111 530.499043283985
-129.877472117111 1364.973742063978 504.439093565431
530.499043283985 504.439093565431 980.469495950533
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.427834 -1.854812 -1.854812 3.281790
1 0 1 0 -0.499292 1.195943 1.195943 -2.891178
1 0 0 1 1.114628 3.773010 3.773010 -6.431391
2 2 0 0 -30.957240 -95.779747 -95.779747 160.602255
2 1 1 0 3.044686 -32.005528 -32.005528 67.055743
2 1 0 1 -6.798806 134.453466 134.453466 -275.705738
2 0 2 0 -10.270857 -187.673255 -187.673255 365.075653
2 0 1 1 -11.566618 126.808911 126.808911 -265.184439
2 0 0 2 -14.791238 -283.759002 -283.759002 552.726766
Line search:
step= 1.00 grad=-5.1D-05 hess= 1.8D-05 energy= -522.559408 mode=downhill
new step= 1.43 predicted energy= -522.559411
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 18
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05534950 -2.14553173 1.24959120
2 N 7.0000 -0.50746956 -0.88997535 1.19436564
3 O 8.0000 -1.42674783 -0.45232767 2.05506850
4 H 1.0000 -1.08509882 -0.55296357 2.97387909
5 C 6.0000 -0.07897286 -0.13306744 0.21345984
6 N 7.0000 -0.40974428 1.24692733 0.21055625
7 N 7.0000 0.07966897 1.69789025 -0.83333109
8 H 1.0000 -0.02259044 2.69663067 -1.07657156
9 C 6.0000 0.84254676 0.66041643 -1.67409094
10 O 8.0000 1.39299178 0.86469389 -2.67796146
11 N 7.0000 0.65318572 -0.46535284 -0.85976138
12 H 1.0000 1.04340361 -1.37789717 -1.08980069
13 H 1.0000 -0.77466591 -2.73442589 1.57617851
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2279741065
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2864856289 -2.9167171124 -6.3942835865
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4040.7
Time prior to 1st pass: 4040.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594007083 -9.92D+02 5.55D-05 8.08D-05 4054.3
d= 0,ls=0.0,diis 2 -522.5594123271 -1.16D-05 2.34D-05 1.55D-05 4067.9
d= 0,ls=0.0,diis 3 -522.5594053514 6.98D-06 1.65D-05 7.38D-05 4081.4
d= 0,ls=0.0,diis 4 -522.5594142733 -8.92D-06 1.60D-06 2.11D-07 4094.9
d= 0,ls=0.0,diis 5 -522.5594142860 -1.27D-08 7.88D-07 1.24D-07 4107.7
Total DFT energy = -522.559414286025
One electron energy = -1615.685526415939
Coulomb energy = 689.000185839881
Exchange-Corr. energy = -65.102047816486
Nuclear repulsion energy = 469.227974106519
Numeric. integr. density = 65.999998164221
Total iterative time = 67.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962470D+01
MO Center= -5.6D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029929 1 O s 41 -0.027576 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961757D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032563 2 N s 68 0.029731 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953991D+01
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495137D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487730D+01
MO Center= 8.0D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557304 7 N s 147 0.465630 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485699D+01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465694 6 N s
128 -0.031518 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480136D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075213D+01
MO Center= -7.9D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563008 5 C s 93 0.462924 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073570D+01
MO Center= 8.4D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563072 9 C s 184 0.462865 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633299D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363015 2 N s 6 0.279849 1 O s
60 0.265610 3 O s 41 0.241443 2 N s
10 0.217023 1 O s 64 0.200051 3 O s
37 0.169911 2 N s 14 -0.157555 1 O s
68 -0.138502 3 O s 29 -0.130013 2 N s
Vector 11 Occ=2.000000D+00 E=-1.569089D+00
MO Center= 1.1D-02, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330581 7 N s 124 0.310641 6 N s
128 0.177304 6 N s 155 0.174669 7 N s
188 0.134885 9 C s 97 0.129864 5 C s
242 0.126556 11 N s 246 0.125533 11 N s
147 -0.119745 7 N s 120 -0.112810 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495185D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377514 3 O s 6 0.366851 1 O s
64 -0.319669 3 O s 10 0.309871 1 O s
68 0.173677 3 O s 14 -0.161764 1 O s
56 0.130310 3 O s 2 -0.126480 1 O s
35 -0.108849 2 N py 43 -0.103777 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487094D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456108 10 O s 219 0.315837 10 O s
188 0.261306 9 C s 211 -0.158521 10 O s
124 -0.118957 6 N s 218 0.103380 10 O pz
184 -0.099169 9 C s 210 -0.099182 10 O s
191 -0.090947 9 C pz 60 0.085843 3 O s
Vector 14 Occ=2.000000D+00 E=-1.403070D+00
MO Center= 3.1D-01, -5.4D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380459 11 N s 246 0.253021 11 N s
97 0.239539 5 C s 151 -0.198165 7 N s
238 -0.139363 11 N s 6 -0.115559 1 O s
124 -0.109157 6 N s 10 -0.099475 1 O s
215 -0.099268 10 O s 93 -0.089486 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320304D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252569 2 N s 97 0.215027 5 C s
242 -0.211306 11 N s 37 0.209317 2 N s
60 -0.197406 3 O s 246 -0.178946 11 N s
64 -0.173171 3 O s 6 -0.168930 1 O s
41 -0.148100 2 N s 10 -0.136784 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214032D+00
MO Center= -7.3D-02, 8.3D-01, -2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309032 7 N s 124 -0.267453 6 N s
155 0.268460 7 N s 128 -0.255912 6 N s
33 0.185986 2 N s 37 0.141344 2 N s
196 0.135085 9 C s 99 -0.130132 5 C py
41 -0.122926 2 N s 6 -0.119783 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110449D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359280 7 N s 132 -0.284637 6 N s
188 -0.218855 9 C s 196 -0.205754 9 C s
244 -0.153562 11 N py 242 0.151709 11 N s
154 0.143302 7 N pz 105 0.142453 5 C s
126 0.133830 6 N py 192 -0.129027 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085939D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235851 5 C s 33 -0.176973 2 N s
63 0.167970 3 O pz 37 -0.141446 2 N s
245 0.142037 11 N pz 60 0.135914 3 O s
64 0.126976 3 O s 101 0.117310 5 C s
36 -0.113991 2 N pz 59 0.113320 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061943D+00
MO Center= -3.3D-01, -1.1D+00, 9.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241079 1 O py 35 -0.180560 2 N py
4 0.161418 1 O py 12 0.142425 1 O py
63 0.140371 3 O pz 34 0.136594 2 N px
31 -0.118181 2 N py 275 -0.117899 13 H s
153 -0.107686 7 N py 274 -0.106820 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024059D+00
MO Center= -4.5D-02, -3.9D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194494 5 C pz 245 -0.195373 11 N pz
63 0.157440 3 O pz 188 0.152136 9 C s
34 0.149891 2 N px 96 0.132428 5 C pz
241 -0.131745 11 N pz 243 0.130962 11 N px
59 0.105955 3 O pz 36 -0.102363 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.809286D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.183664 7 N py 36 0.170825 2 N pz
99 0.167741 5 C py 127 0.166488 6 N pz
128 0.138871 6 N s 126 -0.134511 6 N py
174 0.131858 8 H s 149 0.127403 7 N py
154 -0.120849 7 N pz 32 0.115533 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.528517D-01
MO Center= -2.7D-01, -1.1D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.157912 2 N py 98 0.150772 5 C px
125 0.135145 6 N px 36 0.132574 2 N pz
154 0.125099 7 N pz 61 0.118089 3 O px
31 0.103293 2 N py 40 0.097952 2 N pz
94 0.097246 5 C px 126 0.096720 6 N py
Vector 23 Occ=2.000000D+00 E=-9.428430D-01
MO Center= 5.7D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258369 11 N py 153 0.198488 7 N py
190 -0.188744 9 C py 265 -0.187750 12 H s
240 0.175899 11 N py 159 0.142948 7 N s
149 0.132542 7 N py 264 -0.131966 12 H s
186 -0.128758 9 C py 248 0.113762 11 N py
Vector 24 Occ=2.000000D+00 E=-9.123674D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.184473 7 N px 61 -0.147072 3 O px
64 0.139678 3 O s 36 -0.129976 2 N pz
125 0.129917 6 N px 156 0.127587 7 N px
148 0.119149 7 N px 127 0.107778 6 N pz
189 0.105880 9 C px 35 -0.104106 2 N py
Vector 25 Occ=2.000000D+00 E=-8.816278D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274437 1 O px 10 0.267679 1 O s
11 0.197635 1 O px 6 0.194714 1 O s
3 0.190251 1 O px 63 -0.177149 3 O pz
64 0.175488 3 O s 37 -0.150120 2 N s
60 0.143581 3 O s 275 -0.132542 13 H s
Vector 26 Occ=2.000000D+00 E=-8.550141D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432888 10 O s 215 0.294598 10 O s
218 -0.287123 10 O pz 188 -0.222978 9 C s
214 -0.207748 10 O pz 192 -0.184526 9 C s
216 0.168318 10 O px 191 0.164046 9 C pz
222 -0.148954 10 O pz 212 0.121311 10 O px
Vector 27 Occ=2.000000D+00 E=-8.198289D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.184454 10 O px 189 0.179034 9 C px
125 -0.162047 6 N px 243 0.161762 11 N px
152 -0.152690 7 N px 220 0.140407 10 O px
247 0.125293 11 N px 212 0.124242 10 O px
185 0.120951 9 C px 129 -0.119660 6 N px
Vector 28 Occ=2.000000D+00 E=-8.010592D-01
MO Center= -4.6D-01, -7.0D-01, 8.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.219031 3 O px 9 0.208609 1 O pz
64 0.201151 3 O s 13 0.177235 1 O pz
65 -0.156650 3 O px 57 -0.151786 3 O px
5 0.143179 1 O pz 10 -0.140192 1 O s
34 0.129362 2 N px 98 0.114746 5 C px
Vector 29 Occ=2.000000D+00 E=-7.933475D-01
MO Center= -1.7D-01, 8.8D-01, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.371576 6 N s 124 0.215784 6 N s
126 0.179965 6 N py 127 0.167387 6 N pz
217 0.165441 10 O py 125 -0.151505 6 N px
101 -0.149125 5 C s 155 -0.141051 7 N s
130 0.128832 6 N py 221 0.123739 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751306D-01
MO Center= 1.5D-01, -8.0D-01, 1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276781 1 O pz 13 0.244442 1 O pz
5 0.189598 1 O pz 243 -0.146531 11 N px
98 -0.142824 5 C px 7 0.124385 1 O px
216 0.117389 10 O px 247 -0.109830 11 N px
102 -0.108684 5 C px 152 0.102760 7 N px
Vector 31 Occ=2.000000D+00 E=-7.676592D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.361893 3 O py 66 0.313558 3 O py
58 0.248967 3 O py 7 -0.143632 1 O px
105 -0.137253 5 C s 132 -0.134663 6 N s
128 -0.125072 6 N s 101 -0.124036 5 C s
159 0.119780 7 N s 11 -0.115204 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039581D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354298 10 O py 221 0.286202 10 O py
213 0.243660 10 O py 128 -0.165159 6 N s
159 -0.163599 7 N s 41 0.146430 2 N s
216 -0.121501 10 O px 127 -0.116302 6 N pz
154 0.110930 7 N pz 220 -0.094196 10 O px
Vector 33 Occ=2.000000D+00 E=-6.803320D-01
MO Center= 7.4D-02, -5.4D-01, 9.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.193966 11 N px 34 -0.183399 2 N px
247 0.170537 11 N px 9 0.167009 1 O pz
13 0.163413 1 O pz 38 -0.162382 2 N px
216 -0.149352 10 O px 239 0.128607 11 N px
36 -0.125156 2 N pz 245 0.125322 11 N pz
Vector 34 Occ=0.000000D+00 E=-5.649153D-01
MO Center= -1.2D-01, 6.5D-01, -6.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.242224 6 N px 125 0.237363 6 N px
156 -0.232976 7 N px 152 -0.222303 7 N px
34 -0.177841 2 N px 38 -0.169282 2 N px
121 0.156419 6 N px 148 -0.145002 7 N px
131 0.138102 6 N pz 158 -0.138027 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.090613D-01
MO Center= -5.9D-02, 2.2D-01, 5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.413607 5 C px 98 0.304093 5 C px
129 -0.276363 6 N px 104 0.268454 5 C pz
125 -0.211840 6 N px 94 0.192700 5 C px
100 0.187944 5 C pz 38 -0.179430 2 N px
156 0.180309 7 N px 40 -0.176886 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.678581D-01
MO Center= 7.7D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.498241 9 C px 189 0.328501 9 C px
195 0.279642 9 C pz 247 -0.261574 11 N px
220 -0.248931 10 O px 102 0.221999 5 C px
216 -0.211068 10 O px 185 0.209815 9 C px
191 0.188723 9 C pz 132 0.174544 6 N s
Vector 37 Occ=0.000000D+00 E=-3.488311D-01
MO Center= -6.2D-01, -9.0D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.366119 2 N s 68 -0.744960 3 O s
37 0.621460 2 N s 64 -0.513898 3 O s
132 -0.467457 6 N s 84 0.413118 4 H s
10 -0.308295 1 O s 14 -0.301984 1 O s
60 -0.242956 3 O s 65 -0.238853 3 O px
Vector 38 Occ=0.000000D+00 E=-3.427895D-01
MO Center= -3.8D-01, -9.2D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.585043 6 N s 14 0.556974 1 O s
276 -0.466401 13 H s 10 0.458739 1 O s
68 -0.414556 3 O s 246 0.375303 11 N s
159 0.352095 7 N s 128 -0.311953 6 N s
103 0.287018 5 C py 43 0.283568 2 N py
Vector 39 Occ=0.000000D+00 E=-3.234673D-01
MO Center= 2.8D-01, 1.6D-01, -4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.842542 6 N s 41 0.664729 2 N s
196 -0.666924 9 C s 155 0.564986 7 N s
37 0.502753 2 N s 246 0.500178 11 N s
192 -0.488740 9 C s 266 -0.414597 12 H s
162 -0.405062 7 N pz 14 -0.359638 1 O s
Vector 40 Occ=0.000000D+00 E=-3.084438D-01
MO Center= -4.6D-01, -4.0D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.155018 2 N s 37 0.889918 2 N s
105 -0.770545 5 C s 159 -0.744862 7 N s
175 0.495279 8 H s 33 0.358522 2 N s
84 -0.352297 4 H s 155 -0.351108 7 N s
250 -0.317080 11 N s 276 -0.315017 13 H s
Vector 41 Occ=0.000000D+00 E=-2.898253D-01
MO Center= -8.5D-03, 8.2D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.675834 2 N s 175 -0.643337 8 H s
105 0.499690 5 C s 159 0.499975 7 N s
132 -0.478799 6 N s 84 -0.438056 4 H s
155 0.372254 7 N s 176 -0.360532 8 H s
267 0.339319 12 H s 37 0.319255 2 N s
Vector 42 Occ=0.000000D+00 E=-2.850069D-01
MO Center= 6.0D-02, -5.2D-01, 1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.731562 5 C s 276 -0.585793 13 H s
196 0.555819 9 C s 266 -0.527099 12 H s
192 -0.516955 9 C s 41 0.391616 2 N s
223 -0.384458 10 O s 108 0.380436 5 C pz
101 -0.314622 5 C s 135 -0.314735 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.583784D-01
MO Center= -3.7D-01, -1.1D+00, 5.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.311778 6 N s 196 -0.935444 9 C s
159 -0.832053 7 N s 84 0.676113 4 H s
276 -0.591705 13 H s 266 0.551477 12 H s
14 0.468562 1 O s 68 -0.470476 3 O s
250 -0.469816 11 N s 106 0.443786 5 C px
Vector 44 Occ=0.000000D+00 E=-2.426765D-01
MO Center= 2.0D-01, 1.7D-01, -6.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.649451 9 C s 105 -0.846657 5 C s
132 -0.820837 6 N s 192 0.805522 9 C s
108 0.676256 5 C pz 162 0.510067 7 N pz
253 0.473905 11 N pz 250 0.444160 11 N s
199 0.441938 9 C pz 106 0.372474 5 C px
Vector 45 Occ=0.000000D+00 E=-2.384818D-01
MO Center= 2.2D-01, 5.8D-01, 2.7D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.244915 9 C s 105 -1.027093 5 C s
192 0.880864 9 C s 68 -0.817133 3 O s
14 0.780024 1 O s 84 0.699583 4 H s
107 -0.663341 5 C py 276 -0.626535 13 H s
44 0.470163 2 N pz 108 -0.440585 5 C pz
Vector 46 Occ=0.000000D+00 E=-2.308590D-01
MO Center= 5.1D-01, 3.5D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.466230 5 C pz 41 -1.266282 2 N s
106 -0.968186 5 C px 199 0.644467 9 C pz
276 -0.643589 13 H s 107 -0.632059 5 C py
196 0.607267 9 C s 159 -0.578668 7 N s
223 0.543317 10 O s 14 0.496780 1 O s
Vector 47 Occ=0.000000D+00 E=-2.135763D-01
MO Center= 2.7D-02, -1.9D-01, -1.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.102157 2 N s 132 -1.952816 6 N s
107 1.739125 5 C py 159 1.284578 7 N s
14 -1.135485 1 O s 101 0.982711 5 C s
196 -0.858097 9 C s 108 -0.724463 5 C pz
42 0.452073 2 N px 267 -0.432436 12 H s
Vector 48 Occ=0.000000D+00 E=-1.926192D-01
MO Center= 4.3D-02, 6.3D-01, 7.9D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.529056 6 N s 159 -6.201153 7 N s
162 -1.956091 7 N pz 135 -1.800277 6 N pz
105 1.591574 5 C s 107 -1.404915 5 C py
161 1.263165 7 N py 41 1.121880 2 N s
252 0.987786 11 N py 196 -0.969836 9 C s
Vector 49 Occ=0.000000D+00 E=-1.897563D-01
MO Center= -3.6D-01, 1.7D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.451472 7 N s 132 3.264671 6 N s
160 1.069102 7 N px 135 -0.977081 6 N pz
162 -0.896456 7 N pz 107 -0.876195 5 C py
134 0.863084 6 N py 253 -0.859917 11 N pz
133 0.799570 6 N px 106 -0.681210 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800364D-01
MO Center= -1.4D-01, -5.4D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.416559 6 N s 159 -2.350217 7 N s
196 -1.187338 9 C s 162 -1.150678 7 N pz
41 1.014891 2 N s 105 1.007693 5 C s
42 -0.931286 2 N px 276 0.878488 13 H s
251 0.807675 11 N px 197 0.762537 9 C px
Vector 51 Occ=0.000000D+00 E=-1.721954D-01
MO Center= 2.4D-01, 6.5D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.830706 5 C pz 159 -2.334712 7 N s
250 1.930132 11 N s 68 1.451342 3 O s
132 1.376652 6 N s 84 -1.316709 4 H s
134 1.314004 6 N py 41 -1.146000 2 N s
162 -1.013024 7 N pz 199 -0.920576 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.609087D-01
MO Center= 1.9D-01, -6.3D-01, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.209802 9 C s 159 -1.822076 7 N s
108 1.647344 5 C pz 101 -1.411164 5 C s
198 -1.395303 9 C py 276 1.242861 13 H s
132 1.215254 6 N s 199 0.992901 9 C pz
14 -0.924794 1 O s 161 0.842607 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568138D-01
MO Center= 8.7D-01, -6.3D-01, -9.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.957622 2 N s 252 -1.962632 11 N py
132 1.251235 6 N s 198 1.140524 9 C py
196 -1.093399 9 C s 14 -1.061849 1 O s
108 -1.032977 5 C pz 107 1.008320 5 C py
42 -0.998353 2 N px 276 1.000528 13 H s
Vector 54 Occ=0.000000D+00 E=-1.528077D-01
MO Center= -1.9D-01, 2.9D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.738801 5 C pz 41 -3.108324 2 N s
196 3.111181 9 C s 106 -2.863742 5 C px
159 -2.743056 7 N s 135 -1.495560 6 N pz
198 1.296993 9 C py 267 1.209238 12 H s
132 1.115656 6 N s 250 1.037575 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480579D-01
MO Center= -6.1D-01, -3.6D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.758122 7 N s 41 4.367574 2 N s
132 -4.051288 6 N s 68 -2.609171 3 O s
44 2.121838 2 N pz 162 1.869970 7 N pz
135 1.439223 6 N pz 108 -1.395707 5 C pz
14 -1.385765 1 O s 85 -1.313103 4 H s
Vector 56 Occ=0.000000D+00 E=-1.289802D-01
MO Center= -6.1D-01, -8.2D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.257529 6 N s 105 2.129547 5 C s
107 1.849422 5 C py 44 1.344058 2 N pz
134 -1.227251 6 N py 161 1.221056 7 N py
159 -1.204813 7 N s 252 -1.083976 11 N py
199 -0.988186 9 C pz 276 -0.939896 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255723D-01
MO Center= -4.5D-02, -7.3D-02, 3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.431774 6 N s 159 -3.334431 7 N s
105 -2.873616 5 C s 161 1.845761 7 N py
107 1.833582 5 C py 176 -1.683546 8 H s
250 1.574570 11 N s 41 1.553965 2 N s
43 1.538143 2 N py 162 -1.461282 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.153327D-01
MO Center= 5.7D-01, -4.4D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.452469 9 C s 267 -2.600815 12 H s
68 1.869813 3 O s 42 1.728841 2 N px
132 1.449691 6 N s 41 -1.379960 2 N s
252 -1.323328 11 N py 159 -1.244024 7 N s
199 1.074482 9 C pz 15 -0.990935 1 O px
Vector 59 Occ=0.000000D+00 E=-1.133763D-01
MO Center= -6.7D-01, 4.8D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.583939 11 N s 43 -2.446870 2 N py
14 -2.214802 1 O s 107 1.835444 5 C py
267 1.747832 12 H s 176 -1.738573 8 H s
105 -1.372746 5 C s 42 1.354215 2 N px
160 1.356715 7 N px 161 1.294628 7 N py
Vector 60 Occ=0.000000D+00 E=-1.089792D-01
MO Center= 2.9D-01, 5.4D-01, -8.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.022525 9 C s 108 6.660805 5 C pz
105 -6.479212 5 C s 199 4.467340 9 C pz
132 4.324510 6 N s 41 -4.141067 2 N s
159 -3.957976 7 N s 106 -3.237304 5 C px
107 -2.219924 5 C py 198 -2.127028 9 C py
Vector 61 Occ=0.000000D+00 E=-1.020549D-01
MO Center= 3.1D-01, 1.7D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.600088 5 C s 159 6.535675 7 N s
132 -6.052865 6 N s 196 -5.807734 9 C s
108 -3.934354 5 C pz 199 -3.499118 9 C pz
176 -2.297887 8 H s 106 2.233896 5 C px
107 1.665878 5 C py 135 1.670158 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.010450D-01
MO Center= -2.9D-02, -7.6D-01, -2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.940769 9 C s 43 4.220934 2 N py
107 -4.161926 5 C py 14 3.254227 1 O s
41 -3.055500 2 N s 267 -2.538762 12 H s
132 -2.203365 6 N s 108 2.125000 5 C pz
134 2.065781 6 N py 42 -2.012003 2 N px
Vector 63 Occ=0.000000D+00 E=-9.239035D-02
MO Center= -3.3D-01, -8.2D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.965939 5 C s 196 -7.310471 9 C s
159 -4.650390 7 N s 132 3.623636 6 N s
135 -3.220834 6 N pz 250 -2.586823 11 N s
107 2.566792 5 C py 199 -2.307538 9 C pz
160 2.266610 7 N px 176 2.022898 8 H s
Vector 64 Occ=0.000000D+00 E=-8.463274D-02
MO Center= -1.4D-01, -7.0D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.921852 9 C s 108 6.633063 5 C pz
41 -5.842045 2 N s 107 -5.124649 5 C py
105 -5.092298 5 C s 44 -3.197950 2 N pz
159 -3.136069 7 N s 250 -3.078722 11 N s
68 3.023713 3 O s 199 2.957737 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.096034D-02
MO Center= 1.5D-01, -3.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.753649 5 C px 68 -2.863622 3 O s
14 2.800634 1 O s 42 -2.466577 2 N px
43 2.121211 2 N py 132 -2.064412 6 N s
133 -2.048142 6 N px 251 -2.052750 11 N px
108 1.751110 5 C pz 69 -1.167168 3 O px
Vector 66 Occ=0.000000D+00 E=-6.446048D-02
MO Center= -1.5D-01, -8.8D-01, -6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.017692 7 N s 105 -5.113559 5 C s
41 4.907038 2 N s 43 -3.591473 2 N py
276 -2.118850 13 H s 44 -1.988378 2 N pz
14 -1.862408 1 O s 134 -1.815372 6 N py
16 -1.784665 1 O py 198 -1.692172 9 C py
Vector 67 Occ=0.000000D+00 E=-5.476579D-02
MO Center= 3.4D-01, 2.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.502012 7 N s 105 -7.718796 5 C s
132 -7.186761 6 N s 41 4.806520 2 N s
107 -3.674322 5 C py 250 3.336799 11 N s
43 3.049692 2 N py 162 2.828224 7 N pz
101 -2.381759 5 C s 135 2.279626 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.259589D-02
MO Center= 5.7D-02, -3.9D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.108217 9 C s 250 -5.522329 11 N s
41 -4.779910 2 N s 132 -3.945366 6 N s
108 2.394068 5 C pz 101 2.153623 5 C s
267 -2.137524 12 H s 199 2.018515 9 C pz
159 2.007105 7 N s 198 -1.960017 9 C py
Vector 69 Occ=0.000000D+00 E=-4.869838D-02
MO Center= -7.0D-02, -8.3D-01, 4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.817935 9 C s 107 2.716161 5 C py
42 2.592717 2 N px 105 -2.305296 5 C s
159 2.311894 7 N s 253 2.306912 11 N pz
132 -2.141031 6 N s 43 -2.076515 2 N py
15 -2.001651 1 O px 250 -1.975887 11 N s
Vector 70 Occ=0.000000D+00 E=-3.880878D-02
MO Center= -1.2D-01, -6.2D-01, 5.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.124476 2 N px 276 -2.843045 13 H s
15 -2.527507 1 O px 198 2.450639 9 C py
43 -2.307131 2 N py 267 2.283373 12 H s
161 -2.175625 7 N py 132 -2.162037 6 N s
196 -2.115693 9 C s 252 1.813769 11 N py
Vector 71 Occ=0.000000D+00 E=-3.682514D-02
MO Center= 3.7D-01, -8.6D-02, -8.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.242184 5 C s 196 -13.521890 9 C s
159 7.883997 7 N s 41 -7.234964 2 N s
108 -5.400396 5 C pz 253 -5.329363 11 N pz
251 3.291275 11 N px 199 -3.192516 9 C pz
198 3.152949 9 C py 134 -3.066809 6 N py
Vector 72 Occ=0.000000D+00 E=-2.972078D-02
MO Center= -2.9D-01, -9.8D-01, 9.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.815472 7 N s 132 9.214816 6 N s
250 6.345280 11 N s 41 -6.043344 2 N s
44 5.125482 2 N pz 14 3.577016 1 O s
135 -3.537468 6 N pz 43 2.532227 2 N py
105 2.419716 5 C s 106 -2.071349 5 C px
Vector 73 Occ=0.000000D+00 E=-2.058872D-02
MO Center= 1.3D-01, 1.3D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.533751 2 N s 105 -5.746114 5 C s
107 5.456383 5 C py 132 -5.323038 6 N s
108 -5.226750 5 C pz 252 -4.351813 11 N py
198 4.190808 9 C py 159 -3.607257 7 N s
44 -3.434382 2 N pz 266 -2.803120 12 H s
Vector 74 Occ=0.000000D+00 E=-1.525051D-02
MO Center= -7.6D-01, -2.2D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.819547 2 N s 250 -9.614535 11 N s
108 -8.877191 5 C pz 196 -7.841226 9 C s
132 -6.724113 6 N s 159 6.397672 7 N s
105 6.159833 5 C s 106 5.397797 5 C px
135 4.581664 6 N pz 162 3.668538 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.648545D-03
MO Center= 2.0D-01, 3.7D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.480291 11 N s 132 -10.059090 6 N s
108 6.772697 5 C pz 105 -6.343738 5 C s
162 5.372868 7 N pz 196 4.876255 9 C s
198 4.286693 9 C py 159 4.064417 7 N s
41 -3.855748 2 N s 161 -3.851132 7 N py
Vector 76 Occ=0.000000D+00 E= 1.178446D-02
MO Center= -1.4D-01, 4.9D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.653976 2 N py 14 7.895755 1 O s
107 -7.863347 5 C py 159 7.313139 7 N s
42 -6.557320 2 N px 68 -6.562890 3 O s
250 -5.251985 11 N s 44 4.434968 2 N pz
106 3.985526 5 C px 196 2.898603 9 C s
Vector 77 Occ=0.000000D+00 E= 1.701452D-02
MO Center= -2.0D-01, 3.3D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -10.757335 6 N s 41 10.211906 2 N s
107 5.715020 5 C py 196 -5.221318 9 C s
159 4.712545 7 N s 105 4.610960 5 C s
84 -4.138579 4 H s 71 3.711365 3 O pz
133 -2.113362 6 N px 250 1.854462 11 N s
Vector 78 Occ=0.000000D+00 E= 2.982670D-02
MO Center= -5.1D-02, 5.5D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 25.608864 6 N s 196 22.359340 9 C s
159 -20.494110 7 N s 41 -16.841451 2 N s
108 16.721246 5 C pz 105 -16.183437 5 C s
107 -7.860132 5 C py 135 -7.082089 6 N pz
106 -6.094358 5 C px 250 4.932067 11 N s
Vector 79 Occ=0.000000D+00 E= 3.655138D-02
MO Center= 7.4D-01, 6.3D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.531929 7 N s 132 9.316084 6 N s
106 -3.919395 5 C px 41 -3.094151 2 N s
197 2.451802 9 C px 162 -2.303517 7 N pz
196 2.286628 9 C s 199 2.217251 9 C pz
135 -2.186166 6 N pz 224 -2.189439 10 O px
Vector 80 Occ=0.000000D+00 E= 4.112233D-02
MO Center= 7.8D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.399118 6 N py 43 4.927304 2 N py
266 4.686368 12 H s 252 4.470420 11 N py
107 -3.147105 5 C py 250 -3.152250 11 N s
14 2.874730 1 O s 105 2.728097 5 C s
159 -2.572896 7 N s 192 -2.424290 9 C s
Vector 81 Occ=0.000000D+00 E= 5.652980D-02
MO Center= -4.0D-04, -2.7D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -30.747876 7 N s 132 29.878851 6 N s
41 22.583949 2 N s 108 -9.207060 5 C pz
196 -8.985224 9 C s 135 -8.937098 6 N pz
162 -8.302103 7 N pz 14 -8.077228 1 O s
68 -6.071708 3 O s 44 5.762648 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.533998D-02
MO Center= 6.5D-01, 9.4D-01, -1.4D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.115372 2 N s 223 -7.665904 10 O s
134 4.805631 6 N py 196 -4.771331 9 C s
105 4.708946 5 C s 43 4.520201 2 N py
162 -4.428063 7 N pz 68 -3.786021 3 O s
159 3.434798 7 N s 160 3.379120 7 N px
Vector 83 Occ=0.000000D+00 E= 8.270183D-02
MO Center= 2.2D-01, 1.0D+00, -8.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.959650 7 N s 132 -19.884115 6 N s
161 -13.998926 7 N py 250 -10.389702 11 N s
252 -8.345695 11 N py 43 6.446325 2 N py
162 5.686103 7 N pz 44 -5.042732 2 N pz
175 4.842634 8 H s 107 -4.761965 5 C py
Vector 84 Occ=0.000000D+00 E= 8.805340D-02
MO Center= 1.3D+00, 1.0D+00, -2.6D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -41.600742 7 N s 132 40.637170 6 N s
105 -24.350689 5 C s 196 22.942727 9 C s
135 -11.752687 6 N pz 162 -11.191349 7 N pz
199 10.887549 9 C pz 108 9.296221 5 C pz
134 7.278384 6 N py 160 6.578353 7 N px
Vector 85 Occ=0.000000D+00 E= 8.901606D-02
MO Center= 5.1D-01, 2.2D-01, -4.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.764657 7 N s 196 24.260579 9 C s
105 -23.829077 5 C s 132 -22.080345 6 N s
108 12.821909 5 C pz 14 -11.192064 1 O s
135 11.015772 6 N pz 134 -9.886635 6 N py
162 9.341102 7 N pz 42 8.938849 2 N px
Vector 86 Occ=0.000000D+00 E= 9.400698D-02
MO Center= 5.7D-01, 8.0D-02, -9.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.698094 7 N s 252 -6.460677 11 N py
266 -5.005624 12 H s 105 4.435009 5 C s
198 -4.432633 9 C py 250 -3.232492 11 N s
132 -3.179964 6 N s 267 -3.047093 12 H s
14 2.993110 1 O s 107 2.983017 5 C py
Vector 87 Occ=0.000000D+00 E= 1.142990D-01
MO Center= 1.9D-01, 3.0D-01, -3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.868070 7 N s 132 -9.872090 6 N s
68 -5.615853 3 O s 196 -4.311137 9 C s
105 3.638705 5 C s 135 3.323546 6 N pz
44 3.294879 2 N pz 162 2.870529 7 N pz
108 -2.599577 5 C pz 134 -2.514767 6 N py
Vector 88 Occ=0.000000D+00 E= 1.197999D-01
MO Center= -3.3D-01, -1.1D+00, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.158220 2 N s 159 19.926154 7 N s
132 -19.379978 6 N s 68 -15.020609 3 O s
196 -14.840238 9 C s 14 -14.035367 1 O s
108 -10.791719 5 C pz 105 8.719358 5 C s
44 7.845586 2 N pz 107 7.187038 5 C py
Vector 89 Occ=0.000000D+00 E= 1.535270D-01
MO Center= 4.3D-02, -2.5D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.921705 1 O s 159 -9.708252 7 N s
196 9.156527 9 C s 68 -8.452798 3 O s
132 7.009966 6 N s 43 6.897333 2 N py
105 -6.541806 5 C s 223 -6.383792 10 O s
108 4.711765 5 C pz 42 -4.676103 2 N px
Vector 90 Occ=0.000000D+00 E= 1.719521D-01
MO Center= -3.2D-01, -8.5D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 43.135093 7 N s 132 -38.680475 6 N s
68 -15.346313 3 O s 135 12.851277 6 N pz
196 -12.237904 9 C s 14 11.061849 1 O s
105 9.374788 5 C s 162 8.989447 7 N pz
43 8.492410 2 N py 108 -6.416157 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.056962D-01
MO Center= -5.9D-01, -1.0D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.736383 7 N s 132 12.166105 6 N s
14 -6.259630 1 O s 43 -5.884416 2 N py
68 5.481701 3 O s 42 4.356219 2 N px
135 -4.153425 6 N pz 276 -3.528495 13 H s
162 -3.287205 7 N pz 105 -3.026664 5 C s
Vector 92 Occ=0.000000D+00 E= 2.157283D-01
MO Center= -5.1D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.252531 7 N s 41 12.195533 2 N s
132 -11.316744 6 N s 196 -6.933225 9 C s
14 -6.869307 1 O s 43 -6.525731 2 N py
108 -5.885823 5 C pz 135 5.561556 6 N pz
44 5.186310 2 N pz 134 -5.062509 6 N py
Vector 93 Occ=0.000000D+00 E= 2.408865D-01
MO Center= -1.2D-01, -7.1D-02, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.659739 6 N s 159 -15.995927 7 N s
68 11.463949 3 O s 14 -8.610438 1 O s
42 6.987199 2 N px 41 -6.841041 2 N s
43 -6.499574 2 N py 196 5.781679 9 C s
108 5.540399 5 C pz 105 -5.456087 5 C s
Vector 94 Occ=0.000000D+00 E= 2.503858D-01
MO Center= 1.1D-01, -6.8D-01, -1.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.760543 11 N s 105 -7.752507 5 C s
159 -6.094189 7 N s 196 6.119196 9 C s
252 -5.753732 11 N py 266 -5.657003 12 H s
14 5.589168 1 O s 253 4.872960 11 N pz
103 4.725556 5 C py 108 4.112932 5 C pz
Vector 95 Occ=0.000000D+00 E= 2.695950D-01
MO Center= 9.9D-02, 5.3D-01, -3.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.345918 6 N s 159 -11.013666 7 N s
250 7.938318 11 N s 14 6.165138 1 O s
135 -5.997706 6 N pz 42 -5.093624 2 N px
41 -5.004425 2 N s 175 -4.417981 8 H s
44 4.058955 2 N pz 162 -3.928820 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.736360D-01
MO Center= 4.1D-01, 1.4D-01, -7.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -2.838928 9 C s 276 2.790358 13 H s
101 -2.682080 5 C s 132 -2.683468 6 N s
84 2.609204 4 H s 108 -2.521084 5 C pz
175 2.408440 8 H s 253 -2.288043 11 N pz
161 -2.231370 7 N py 42 1.892641 2 N px
Vector 97 Occ=0.000000D+00 E= 2.756944D-01
MO Center= -1.0D-01, 1.2D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.721225 3 O s 250 -3.608154 11 N s
14 -3.493095 1 O s 42 2.872620 2 N px
43 -2.868577 2 N py 101 2.636259 5 C s
159 -2.400175 7 N s 266 2.002122 12 H s
196 1.919375 9 C s 16 -1.350601 1 O py
Vector 98 Occ=0.000000D+00 E= 2.854229D-01
MO Center= 4.1D-01, 4.7D-01, -7.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.371495 11 N s 161 -7.637463 7 N py
175 7.403798 8 H s 266 -6.480725 12 H s
105 -5.970649 5 C s 159 -5.235161 7 N s
104 3.600568 5 C pz 14 -3.474979 1 O s
246 3.413789 11 N s 108 3.392724 5 C pz
Vector 99 Occ=0.000000D+00 E= 2.995868D-01
MO Center= 3.7D-01, -1.6D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.591853 1 O s 43 4.921401 2 N py
68 -4.901493 3 O s 42 -4.861904 2 N px
105 4.386121 5 C s 196 -3.574464 9 C s
44 2.653145 2 N pz 175 -2.656458 8 H s
161 2.186431 7 N py 106 2.095441 5 C px
Vector 100 Occ=0.000000D+00 E= 3.173133D-01
MO Center= 1.6D-01, 1.0D-01, -1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.698731 2 N s 101 -6.023492 5 C s
104 -5.551168 5 C pz 266 -4.601838 12 H s
159 -4.204759 7 N s 108 -4.167940 5 C pz
252 -4.024362 11 N py 37 3.835640 2 N s
192 3.717820 9 C s 251 3.457070 11 N px
Vector 101 Occ=0.000000D+00 E= 3.292091D-01
MO Center= 2.0D-01, 2.6D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.494007 7 N s 105 -8.213558 5 C s
132 -6.034628 6 N s 196 5.507427 9 C s
135 4.894115 6 N pz 250 -4.475930 11 N s
134 -3.482520 6 N py 107 -3.402822 5 C py
198 -2.918851 9 C py 128 2.387414 6 N s
Vector 102 Occ=0.000000D+00 E= 3.392753D-01
MO Center= 2.3D-01, 1.4D+00, -9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.864081 7 N s 41 1.556804 2 N s
162 1.505369 7 N pz 134 -1.129689 6 N py
160 0.930482 7 N px 266 -0.915582 12 H s
252 -0.859937 11 N py 84 -0.810963 4 H s
128 0.781610 6 N s 104 -0.711638 5 C pz
Vector 103 Occ=0.000000D+00 E= 3.551499D-01
MO Center= 3.2D-02, 5.9D-02, -5.8D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.551255 5 C s 250 6.717438 11 N s
159 -6.635487 7 N s 194 5.360099 9 C py
132 3.685322 6 N s 103 -3.201818 5 C py
68 -3.121852 3 O s 108 2.942484 5 C pz
249 -2.934332 11 N pz 37 -2.899630 2 N s
Vector 104 Occ=0.000000D+00 E= 3.663842D-01
MO Center= -2.0D-01, -2.7D-01, 6.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655719 1 O s 43 5.607758 2 N py
250 5.594282 11 N s 41 -4.682237 2 N s
132 -3.422824 6 N s 195 -3.428995 9 C pz
107 -3.056854 5 C py 105 -3.034744 5 C s
252 2.956243 11 N py 159 2.926769 7 N s
Vector 105 Occ=0.000000D+00 E= 3.752245D-01
MO Center= 2.7D-02, 2.5D-01, -1.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.866824 2 N s 196 -8.095178 9 C s
14 -6.857040 1 O s 68 -6.378751 3 O s
104 5.350739 5 C pz 105 4.909099 5 C s
192 4.574636 9 C s 108 -3.981044 5 C pz
102 -3.279764 5 C px 107 3.226636 5 C py
Vector 106 Occ=0.000000D+00 E= 3.810836D-01
MO Center= -1.3D-01, 3.9D-01, -1.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.601940 5 C s 105 5.414661 5 C s
68 -4.187013 3 O s 103 -3.861865 5 C py
250 -3.700779 11 N s 44 3.198927 2 N pz
162 2.883713 7 N pz 107 -2.843005 5 C py
128 2.786110 6 N s 37 -2.757545 2 N s
Vector 107 Occ=0.000000D+00 E= 4.165178D-01
MO Center= 4.2D-02, -7.9D-02, -8.5D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.453844 5 C s 196 -12.768927 9 C s
101 10.830987 5 C s 108 -9.675484 5 C pz
250 -8.045699 11 N s 132 -7.320103 6 N s
223 5.829186 10 O s 44 5.576994 2 N pz
14 5.057033 1 O s 246 -5.004296 11 N s
Vector 108 Occ=0.000000D+00 E= 4.208052D-01
MO Center= 1.3D-01, 2.0D-01, -5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.921704 2 N s 105 -5.352588 5 C s
196 3.295219 9 C s 159 -2.555985 7 N s
161 -2.507111 7 N py 175 2.438487 8 H s
44 -2.352448 2 N pz 155 2.124286 7 N s
104 -2.033355 5 C pz 160 1.993280 7 N px
Vector 109 Occ=0.000000D+00 E= 4.346732D-01
MO Center= -1.0D-01, 2.5D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.872699 2 N s 252 -7.182189 11 N py
161 -6.545739 7 N py 101 5.802852 5 C s
134 5.558550 6 N py 159 -5.348880 7 N s
250 -5.065240 11 N s 175 5.036355 8 H s
68 -4.850163 3 O s 128 -4.850528 6 N s
Vector 110 Occ=0.000000D+00 E= 4.493393D-01
MO Center= -1.7D-01, 7.1D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.151156 2 N s 43 4.904861 2 N py
159 -4.859655 7 N s 135 -3.853135 6 N pz
42 -3.194786 2 N px 101 -3.078904 5 C s
68 -2.969412 3 O s 134 2.975392 6 N py
132 2.900771 6 N s 192 -2.601287 9 C s
Vector 111 Occ=0.000000D+00 E= 4.595434D-01
MO Center= -1.7D-01, -8.2D-03, 7.8D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.662142 9 C s 223 -6.302696 10 O s
192 5.834165 9 C s 105 -4.696368 5 C s
43 -4.409199 2 N py 68 4.166408 3 O s
108 3.997132 5 C pz 101 3.905021 5 C s
195 -3.734257 9 C pz 132 -3.589568 6 N s
Vector 112 Occ=0.000000D+00 E= 4.809875D-01
MO Center= 3.3D-01, -2.9D-01, -4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.931474 9 C s 223 -6.254747 10 O s
196 6.124774 9 C s 250 -5.955345 11 N s
101 5.708306 5 C s 103 3.611373 5 C py
252 -3.549154 11 N py 219 -3.456576 10 O s
248 -2.973538 11 N py 195 -2.822018 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.856400D-01
MO Center= -2.8D-02, -5.9D-02, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.251975 9 C s 41 -2.024963 2 N s
250 -1.841942 11 N s 192 1.721716 9 C s
253 1.659966 11 N pz 252 -1.640574 11 N py
38 1.608591 2 N px 134 1.591419 6 N py
132 1.516555 6 N s 159 -1.492968 7 N s
Vector 114 Occ=0.000000D+00 E= 4.926300D-01
MO Center= 1.0D-01, -1.6D-01, -2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.177607 6 N s 159 -19.779438 7 N s
41 -11.799215 2 N s 135 -8.157592 6 N pz
196 8.031810 9 C s 103 -5.719649 5 C py
108 5.636053 5 C pz 162 -5.041266 7 N pz
105 -3.847166 5 C s 133 3.782878 6 N px
Vector 115 Occ=0.000000D+00 E= 5.092981D-01
MO Center= -6.9D-01, -2.8D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.011803 7 N s 132 -12.762105 6 N s
105 7.894018 5 C s 196 -5.182643 9 C s
41 -4.905429 2 N s 101 4.782871 5 C s
135 3.651651 6 N pz 161 -3.362045 7 N py
128 -3.294250 6 N s 68 -2.967855 3 O s
Vector 116 Occ=0.000000D+00 E= 5.196948D-01
MO Center= -1.5D-01, 8.5D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.689245 6 N s 159 -17.200207 7 N s
223 -7.495405 10 O s 162 -5.958739 7 N pz
135 -5.163782 6 N pz 250 5.051249 11 N s
195 -4.827198 9 C pz 105 -4.608764 5 C s
134 4.171574 6 N py 41 4.059322 2 N s
Vector 117 Occ=0.000000D+00 E= 5.328370D-01
MO Center= 3.5D-01, 4.5D-02, -5.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.491205 7 N s 132 -11.191857 6 N s
192 -8.483298 9 C s 41 -7.425379 2 N s
196 -7.288307 9 C s 250 6.940086 11 N s
105 4.105900 5 C s 161 -3.946636 7 N py
157 -3.785210 7 N py 248 3.102157 11 N py
Vector 118 Occ=0.000000D+00 E= 5.498931D-01
MO Center= 2.7D-01, 2.4D-01, -4.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.012631 7 N s 132 -5.374817 6 N s
196 -2.139362 9 C s 192 -2.044913 9 C s
223 1.860493 10 O s 162 1.800790 7 N pz
135 1.777619 6 N pz 134 -1.544839 6 N py
102 -1.271150 5 C px 67 1.172149 3 O pz
Vector 119 Occ=0.000000D+00 E= 5.627660D-01
MO Center= -4.5D-02, -1.6D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.054061 7 N s 132 -3.363646 6 N s
196 -2.313656 9 C s 194 -2.156451 9 C py
248 1.565966 11 N py 101 -1.467022 5 C s
108 -1.416689 5 C pz 249 1.417173 11 N pz
67 1.366569 3 O pz 156 1.363628 7 N px
Vector 120 Occ=0.000000D+00 E= 5.903380D-01
MO Center= 4.5D-02, -4.1D-03, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.542727 7 N s 132 -11.811184 6 N s
41 -9.124428 2 N s 250 5.704866 11 N s
155 -5.435276 7 N s 162 3.830100 7 N pz
246 -3.463507 11 N s 68 3.357665 3 O s
108 3.216550 5 C pz 130 3.183521 6 N py
Vector 121 Occ=0.000000D+00 E= 5.986052D-01
MO Center= -6.8D-01, -6.5D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.966674 7 N s 37 -3.077316 2 N s
132 -2.866921 6 N s 196 -2.361987 9 C s
101 2.231513 5 C s 68 -2.006400 3 O s
71 -1.525230 3 O pz 103 -1.523854 5 C py
108 -1.500673 5 C pz 106 1.405083 5 C px
Vector 122 Occ=0.000000D+00 E= 6.264874D-01
MO Center= 9.8D-02, -6.2D-01, 1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.295185 6 N s 159 -5.889814 7 N s
43 5.618292 2 N py 104 -5.341864 5 C pz
105 -5.007509 5 C s 14 4.870000 1 O s
196 4.847988 9 C s 250 -4.411712 11 N s
101 -3.960130 5 C s 252 -3.600215 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419506D-01
MO Center= 6.6D-02, 2.4D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.164425 6 N s 250 -4.872323 11 N s
161 -4.793784 7 N py 155 -4.237479 7 N s
252 -4.181829 11 N py 175 3.629329 8 H s
266 -3.030982 12 H s 64 -2.764416 3 O s
68 -2.750775 3 O s 103 -2.577799 5 C py
Vector 124 Occ=0.000000D+00 E= 6.490361D-01
MO Center= -1.4D-01, 1.9D-01, 1.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.567274 6 N s 159 -19.248121 7 N s
196 10.163230 9 C s 105 -8.705694 5 C s
192 6.108446 9 C s 246 -5.016687 11 N s
103 -4.475480 5 C py 108 4.361267 5 C pz
162 -4.272998 7 N pz 135 -4.085161 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.807338D-01
MO Center= -3.6D-01, -7.0D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.839738 2 N s 132 -4.173658 6 N s
68 3.972406 3 O s 107 3.186415 5 C py
103 3.096513 5 C py 38 2.722210 2 N px
67 -2.630152 3 O pz 192 -2.431872 9 C s
155 2.395085 7 N s 11 -2.375392 1 O px
Vector 126 Occ=0.000000D+00 E= 6.901398D-01
MO Center= 4.7D-01, 8.3D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.637693 11 N s 195 -3.369923 9 C pz
196 -3.304977 9 C s 155 3.144126 7 N s
252 2.558387 11 N py 14 2.478905 1 O s
105 2.473838 5 C s 246 2.351759 11 N s
192 -2.302155 9 C s 132 -2.283941 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968462D-01
MO Center= -1.9D-01, -3.2D-01, 2.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.764795 1 O s 41 -5.994851 2 N s
132 4.907551 6 N s 195 -4.585983 9 C pz
223 -4.320528 10 O s 43 4.145034 2 N py
103 -3.982035 5 C py 107 -3.637150 5 C py
39 3.616960 2 N py 101 -3.550059 5 C s
Vector 128 Occ=0.000000D+00 E= 7.021115D-01
MO Center= 7.9D-02, -4.5D-01, 7.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.936739 5 C s 246 -6.792002 11 N s
159 6.066942 7 N s 196 5.121634 9 C s
132 -4.061646 6 N s 105 -3.739220 5 C s
41 -3.334977 2 N s 108 2.683926 5 C pz
40 2.625951 2 N pz 175 -2.263268 8 H s
Vector 129 Occ=0.000000D+00 E= 7.168909D-01
MO Center= 1.8D-01, 4.3D-01, -3.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.185724 7 N s 132 -12.406366 6 N s
196 -9.323729 9 C s 161 -6.960481 7 N py
105 6.519476 5 C s 101 5.872441 5 C s
41 5.030094 2 N s 108 -5.021214 5 C pz
250 -4.947644 11 N s 37 -4.323527 2 N s
Vector 130 Occ=0.000000D+00 E= 7.276503D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.901492 6 N s 159 -5.259578 7 N s
41 4.866142 2 N s 108 -4.842507 5 C pz
196 -4.321287 9 C s 192 -3.469469 9 C s
250 -3.308070 11 N s 68 -3.266331 3 O s
106 3.170242 5 C px 103 -3.118854 5 C py
Vector 131 Occ=0.000000D+00 E= 7.434497D-01
MO Center= -7.0D-02, -7.0D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.270008 1 O s 196 -5.677875 9 C s
68 -4.663286 3 O s 192 -4.245581 9 C s
105 3.812393 5 C s 39 3.672610 2 N py
43 3.492933 2 N py 108 -3.068277 5 C pz
250 2.970841 11 N s 155 2.815897 7 N s
Vector 132 Occ=0.000000D+00 E= 7.703095D-01
MO Center= -3.3D-01, -2.8D-01, 7.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.759102 7 N s 132 -10.304002 6 N s
101 6.509829 5 C s 135 5.405272 6 N pz
134 -4.310170 6 N py 162 3.499560 7 N pz
68 -3.317535 3 O s 38 -3.141390 2 N px
246 -3.156727 11 N s 196 2.527610 9 C s
Vector 133 Occ=0.000000D+00 E= 7.864273D-01
MO Center= 1.7D-01, -6.4D-02, -1.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.791237 6 N s 159 -12.309310 7 N s
192 5.440873 9 C s 101 -4.699822 5 C s
68 4.397007 3 O s 14 -4.292344 1 O s
135 -3.784120 6 N pz 43 -3.095352 2 N py
38 2.718996 2 N px 162 -2.725581 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.962471D-01
MO Center= -3.6D-01, -2.9D-01, 5.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.543009 6 N s 159 -10.837744 7 N s
101 6.205084 5 C s 246 -4.887308 11 N s
44 4.545952 2 N pz 161 4.303420 7 N py
68 -4.200004 3 O s 43 -2.911447 2 N py
155 2.771083 7 N s 37 -2.711096 2 N s
Vector 135 Occ=0.000000D+00 E= 8.124969D-01
MO Center= 9.4D-01, 5.2D-01, -1.9D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.221609 3 O s 132 2.964749 6 N s
42 2.757294 2 N px 159 -2.612252 7 N s
192 2.499593 9 C s 41 -2.143457 2 N s
220 2.047494 10 O px 44 -2.009623 2 N pz
106 -1.739452 5 C px 250 -1.452730 11 N s
Vector 136 Occ=0.000000D+00 E= 8.153622D-01
MO Center= 8.6D-02, -1.1D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.715940 1 O s 37 -5.704988 2 N s
132 5.723974 6 N s 159 -5.456659 7 N s
41 -4.873446 2 N s 192 -2.762823 9 C s
43 2.428334 2 N py 101 2.295641 5 C s
10 2.274666 1 O s 103 -2.090581 5 C py
Vector 137 Occ=0.000000D+00 E= 8.237954D-01
MO Center= 1.2D+00, 5.8D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.957559 9 C s 105 8.547016 5 C s
196 -7.069635 9 C s 159 6.123884 7 N s
223 -5.987375 10 O s 132 -5.688246 6 N s
219 -5.047280 10 O s 199 -4.495933 9 C pz
108 -4.405177 5 C pz 104 -4.370658 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.448602D-01
MO Center= 7.7D-01, 4.3D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.153720 5 C s 246 -3.592371 11 N s
196 -3.172071 9 C s 101 2.995841 5 C s
198 2.772441 9 C py 103 -2.420645 5 C py
192 2.219260 9 C s 108 -2.142860 5 C pz
132 -2.084204 6 N s 221 1.908405 10 O py
Vector 139 Occ=0.000000D+00 E= 8.597404D-01
MO Center= 2.1D-01, 5.8D-01, -4.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.804171 7 N s 132 -2.625892 6 N s
105 -1.724382 5 C s 14 -1.669606 1 O s
196 1.546540 9 C s 134 -1.467189 6 N py
37 1.452149 2 N s 135 1.435423 6 N pz
43 -1.190538 2 N py 162 1.103899 7 N pz
Vector 140 Occ=0.000000D+00 E= 8.999401D-01
MO Center= 1.2D-01, 6.5D-01, -4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.832287 6 N s 159 -11.369248 7 N s
105 -6.916469 5 C s 196 6.438973 9 C s
155 6.321185 7 N s 103 5.809403 5 C py
128 -5.794470 6 N s 250 5.710267 11 N s
41 -4.819065 2 N s 192 -4.732299 9 C s
Vector 141 Occ=0.000000D+00 E= 9.090410D-01
MO Center= -1.8D-01, -4.0D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.039479 7 N s 132 10.334631 6 N s
101 5.753818 5 C s 68 4.234437 3 O s
246 -3.510533 11 N s 135 -3.434394 6 N pz
37 -2.852597 2 N s 162 -2.569803 7 N pz
196 2.218273 9 C s 43 -2.184710 2 N py
Vector 142 Occ=0.000000D+00 E= 9.355351D-01
MO Center= 3.0D-04, -2.4D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.584157 5 C s 192 -5.926886 9 C s
104 -5.432868 5 C pz 249 -5.291610 11 N pz
128 -4.987226 6 N s 196 3.914541 9 C s
155 3.761125 7 N s 195 -3.606370 9 C pz
37 3.426853 2 N s 247 3.304515 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588586D-01
MO Center= -2.5D-01, -6.3D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.593191 7 N s 37 -5.701434 2 N s
104 5.275869 5 C pz 132 -4.914601 6 N s
246 4.708359 11 N s 250 4.467748 11 N s
196 -4.246755 9 C s 105 3.737846 5 C s
192 -3.336259 9 C s 41 -3.162332 2 N s
Vector 144 Occ=0.000000D+00 E= 9.882163D-01
MO Center= -2.3D-01, -7.1D-01, 7.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.778556 7 N s 132 -4.882522 6 N s
246 4.263006 11 N s 192 -3.827034 9 C s
101 3.538287 5 C s 128 -3.484124 6 N s
250 2.912310 11 N s 155 2.478849 7 N s
104 2.061287 5 C pz 276 -2.049845 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004482D+00
MO Center= 6.8D-02, -2.1D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.864746 9 C s 101 8.686293 5 C s
159 8.343681 7 N s 132 -7.355635 6 N s
249 -6.019884 11 N pz 103 -3.496272 5 C py
128 3.457387 6 N s 105 3.325828 5 C s
41 -3.000643 2 N s 162 2.708258 7 N pz
Vector 146 Occ=0.000000D+00 E= 1.021213D+00
MO Center= 7.1D-02, 1.9D-01, -2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.750303 7 N s 132 -6.034030 6 N s
128 5.747195 6 N s 194 -4.378606 9 C py
158 -4.268895 7 N pz 161 -4.029074 7 N py
252 -2.869645 11 N py 156 2.798825 7 N px
155 -2.780447 7 N s 192 -2.752633 9 C s
Vector 147 Occ=0.000000D+00 E= 1.036291D+00
MO Center= 1.9D-01, 1.7D-01, -3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 -2.176555 8 H s 159 2.129031 7 N s
192 -2.059877 9 C s 161 1.914052 7 N py
252 1.889600 11 N py 266 1.821982 12 H s
68 -1.533557 3 O s 42 -1.451079 2 N px
44 1.385559 2 N pz 276 -1.377920 13 H s
Vector 148 Occ=0.000000D+00 E= 1.054349D+00
MO Center= 2.1D-01, 7.4D-01, -6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.426797 6 N s 158 -5.562841 7 N pz
192 -4.131067 9 C s 41 -4.024872 2 N s
156 3.508828 7 N px 159 3.506095 7 N s
266 3.078330 12 H s 194 -2.998378 9 C py
68 2.961215 3 O s 252 2.721394 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074098D+00
MO Center= 2.8D-01, -3.2D-01, -3.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.031332 11 N s 246 5.973955 11 N s
194 4.724277 9 C py 266 -3.919829 12 H s
101 3.151267 5 C s 192 -2.772648 9 C s
253 -2.784905 11 N pz 175 2.625214 8 H s
41 -2.501209 2 N s 37 -2.297612 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083578D+00
MO Center= 8.8D-02, 1.1D-01, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.279252 5 C s 159 4.925372 7 N s
155 3.745206 7 N s 246 -3.516074 11 N s
128 -3.386012 6 N s 250 -3.157093 11 N s
132 -3.133143 6 N s 249 -2.553903 11 N pz
158 2.461961 7 N pz 175 -2.444112 8 H s
Vector 151 Occ=0.000000D+00 E= 1.129757D+00
MO Center= -2.1D-01, -3.2D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.853636 9 C s 41 3.950879 2 N s
248 -3.951098 11 N py 68 -3.410671 3 O s
155 3.399679 7 N s 103 3.351301 5 C py
249 2.955602 11 N pz 194 -2.808259 9 C py
39 -2.753345 2 N py 101 -2.537006 5 C s
Vector 152 Occ=0.000000D+00 E= 1.170024D+00
MO Center= 2.4D-01, 5.4D-01, -6.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.715227 6 N s 159 -5.252066 7 N s
41 -5.010557 2 N s 14 4.550078 1 O s
101 3.999917 5 C s 175 -3.705001 8 H s
103 -3.267805 5 C py 249 -2.893451 11 N pz
219 -2.856527 10 O s 161 2.803076 7 N py
Vector 153 Occ=0.000000D+00 E= 1.178042D+00
MO Center= 1.3D-01, 5.6D-01, -4.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.864365 2 N s 68 -1.981307 3 O s
14 -1.952893 1 O s 44 1.552320 2 N pz
132 1.453910 6 N s 196 -1.050969 9 C s
249 -1.008589 11 N pz 266 -0.980056 12 H s
108 -0.930882 5 C pz 43 -0.907438 2 N py
Vector 154 Occ=0.000000D+00 E= 1.232143D+00
MO Center= -3.6D-01, -1.2D-01, 4.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.292132 3 O s 41 -6.646207 2 N s
132 4.606997 6 N s 159 -3.631618 7 N s
42 3.180390 2 N px 64 -3.085277 3 O s
250 -3.047190 11 N s 248 -3.027303 11 N py
194 -2.703910 9 C py 246 -2.355163 11 N s
Vector 155 Occ=0.000000D+00 E= 1.243237D+00
MO Center= -1.0D-01, -4.8D-01, 4.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.079244 2 N s 14 -9.304754 1 O s
68 -4.005561 3 O s 10 3.516034 1 O s
132 -3.485666 6 N s 159 3.157634 7 N s
43 -3.028686 2 N py 108 -2.827391 5 C pz
64 2.585223 3 O s 196 -2.560072 9 C s
Vector 156 Occ=0.000000D+00 E= 1.266630D+00
MO Center= 2.7D-01, 4.0D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.772866 2 N s 14 -3.817306 1 O s
159 3.290768 7 N s 157 -3.233006 7 N py
161 -3.180031 7 N py 250 -3.159322 11 N s
192 -3.019775 9 C s 196 -3.026198 9 C s
132 -2.991578 6 N s 10 2.769499 1 O s
Vector 157 Occ=0.000000D+00 E= 1.279472D+00
MO Center= -3.6D-02, -2.6D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.485669 1 O s 192 -7.386132 9 C s
43 6.773088 2 N py 68 -5.802496 3 O s
41 -5.561557 2 N s 101 -4.882192 5 C s
155 4.165260 7 N s 42 -4.000097 2 N px
157 -3.551710 7 N py 248 3.389526 11 N py
Vector 158 Occ=0.000000D+00 E= 1.309014D+00
MO Center= 1.9D-01, 7.4D-01, -6.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.749111 9 C s 159 5.601039 7 N s
105 4.853590 5 C s 132 -4.454676 6 N s
175 -3.651834 8 H s 157 3.332836 7 N py
161 3.286834 7 N py 103 2.922727 5 C py
135 2.916226 6 N pz 195 2.866036 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.316308D+00
MO Center= -9.7D-02, -5.5D-01, 3.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.019530 9 C s 68 -4.600617 3 O s
246 -4.414249 11 N s 41 3.760462 2 N s
37 3.368257 2 N s 219 -3.105781 10 O s
248 -3.107978 11 N py 250 -2.265885 11 N s
252 -2.019967 11 N py 43 1.748423 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324904D+00
MO Center= -3.8D-01, -3.7D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.231998 2 N s 68 -7.228012 3 O s
132 -4.137961 6 N s 192 4.131451 9 C s
159 3.671123 7 N s 219 -3.263783 10 O s
104 -2.801380 5 C pz 64 2.499404 3 O s
108 -2.448855 5 C pz 252 -2.298191 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358870D+00
MO Center= 1.3D-01, 1.1D-01, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.164219 2 N s 101 -7.485334 5 C s
192 7.108122 9 C s 104 -6.004175 5 C pz
103 5.310650 5 C py 219 -5.315234 10 O s
40 -4.701001 2 N pz 41 3.698928 2 N s
105 -3.480675 5 C s 195 -2.947164 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.365528D+00
MO Center= -1.4D-01, -4.8D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.194832 2 N s 101 -8.061936 5 C s
104 -8.024017 5 C pz 68 5.607727 3 O s
105 -4.947400 5 C s 39 4.913712 2 N py
102 4.381517 5 C px 196 4.263240 9 C s
159 -3.789724 7 N s 40 -3.648660 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393248D+00
MO Center= 3.2D-01, 1.0D-01, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.639340 6 N s 68 7.260230 3 O s
14 -6.733546 1 O s 219 -6.684459 10 O s
159 -6.341307 7 N s 195 -5.850492 9 C pz
43 -5.555215 2 N py 192 5.138939 9 C s
128 -4.641168 6 N s 223 -4.565173 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395345D+00
MO Center= 1.7D-02, 6.3D-02, -8.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.408282 5 C s 128 -5.513013 6 N s
14 4.036448 1 O s 68 -3.776215 3 O s
246 -3.111652 11 N s 248 -3.052223 11 N py
266 -2.922901 12 H s 158 2.887837 7 N pz
252 -2.867756 11 N py 249 -2.842645 11 N pz
Vector 165 Occ=0.000000D+00 E= 1.445048D+00
MO Center= -2.8D-01, -6.6D-01, 7.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.455388 5 C s 246 -5.661283 11 N s
103 -4.674194 5 C py 40 3.670706 2 N pz
249 -3.546586 11 N pz 37 -3.431387 2 N s
38 -3.185299 2 N px 250 -3.127085 11 N s
102 2.679056 5 C px 104 -2.428695 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.477519D+00
MO Center= -2.6D-01, -3.3D-02, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.125596 5 C s 128 -7.550524 6 N s
37 -5.410155 2 N s 155 4.027941 7 N s
41 -2.829529 2 N s 132 -2.830844 6 N s
131 2.760637 6 N pz 252 -2.017311 11 N py
40 1.977450 2 N pz 161 -1.944248 7 N py
Vector 167 Occ=0.000000D+00 E= 1.503937D+00
MO Center= 3.7D-01, 6.0D-01, -8.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.491441 6 N s 101 -5.436615 5 C s
155 -4.280879 7 N s 105 -3.345276 5 C s
196 3.153499 9 C s 246 -3.069798 11 N s
37 2.947716 2 N s 132 2.580675 6 N s
219 -2.489141 10 O s 41 -2.455889 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542921D+00
MO Center= 1.8D-01, -2.5D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.232409 5 C s 37 6.842221 2 N s
41 5.647758 2 N s 246 4.292040 11 N s
265 -4.311712 12 H s 155 3.772716 7 N s
250 -3.791197 11 N s 159 -3.417281 7 N s
195 3.204389 9 C pz 248 -3.215610 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603142D+00
MO Center= -1.3D-01, 6.9D-02, 2.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.165827 5 C s 246 -7.666549 11 N s
192 6.409690 9 C s 132 -5.274645 6 N s
128 -4.843781 6 N s 159 4.753409 7 N s
103 3.336902 5 C py 130 3.118831 6 N py
248 -3.111704 11 N py 250 -2.710263 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620683D+00
MO Center= -3.4D-01, -3.0D-01, 6.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.188784 6 N s 128 5.686005 6 N s
159 -4.818938 7 N s 103 -4.734494 5 C py
246 -4.537589 11 N s 130 -2.864273 6 N py
192 2.845178 9 C s 37 -2.692916 2 N s
195 2.660823 9 C pz 14 -2.222120 1 O s
Vector 171 Occ=0.000000D+00 E= 1.628243D+00
MO Center= 5.1D-01, 4.2D-01, -1.1D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.688724 7 N s 192 -11.269092 9 C s
246 10.609350 11 N s 128 -7.408755 6 N s
195 -6.659792 9 C pz 132 -5.432535 6 N s
103 4.951217 5 C py 250 4.751005 11 N s
101 -4.148639 5 C s 193 3.794573 9 C px
Vector 172 Occ=0.000000D+00 E= 1.659336D+00
MO Center= 1.9D-01, -2.5D-01, -2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.607389 11 N s 159 7.017553 7 N s
132 -6.669352 6 N s 155 -4.366157 7 N s
192 -4.246135 9 C s 101 -3.608844 5 C s
105 -3.104979 5 C s 161 -2.931378 7 N py
265 -2.648367 12 H s 162 2.522674 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694630D+00
MO Center= -2.7D-01, 3.1D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.429697 7 N s 132 -15.501367 6 N s
155 -12.075002 7 N s 128 10.951341 6 N s
196 -5.609968 9 C s 135 5.493128 6 N pz
246 5.463146 11 N s 131 -5.018313 6 N pz
158 -4.538181 7 N pz 162 4.267528 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738406D+00
MO Center= -1.7D-01, 6.0D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.739271 11 N s 174 4.137055 8 H s
195 -3.240633 9 C pz 157 -3.159450 7 N py
161 -3.140037 7 N py 155 -3.096821 7 N s
101 -2.796926 5 C s 132 2.795397 6 N s
196 -2.788464 9 C s 192 -2.757044 9 C s
Vector 175 Occ=0.000000D+00 E= 1.761756D+00
MO Center= -9.5D-03, -4.2D-01, 2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.065280 2 N s 101 -2.842085 5 C s
192 2.057487 9 C s 250 -1.992826 11 N s
64 -1.869801 3 O s 104 -1.684525 5 C pz
44 -1.596323 2 N pz 10 -1.564031 1 O s
39 1.521627 2 N py 196 1.396591 9 C s
Vector 176 Occ=0.000000D+00 E= 1.785808D+00
MO Center= 6.3D-01, 8.5D-02, -9.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.940615 13 H s 10 2.776278 1 O s
192 -2.374340 9 C s 37 -1.840400 2 N s
101 1.809774 5 C s 155 1.737923 7 N s
11 -1.620478 1 O px 207 -1.571747 9 C d 0
128 -1.191815 6 N s 196 -1.177694 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805298D+00
MO Center= -1.9D-01, -3.7D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.385192 6 N s 159 6.307544 7 N s
155 -5.175246 7 N s 132 -4.414707 6 N s
275 3.586660 13 H s 131 -3.105486 6 N pz
37 -3.007882 2 N s 68 -3.004327 3 O s
64 2.830552 3 O s 104 2.603941 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866566D+00
MO Center= 6.3D-03, 2.5D-01, -1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.571567 6 N s 41 -4.293660 2 N s
250 4.111481 11 N s 83 3.934206 4 H s
64 -3.891019 3 O s 159 -3.572164 7 N s
108 3.522007 5 C pz 174 3.533381 8 H s
195 -3.491309 9 C pz 219 -3.493007 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907889D+00
MO Center= -1.5D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.321234 5 C s 250 -5.065284 11 N s
37 -4.508321 2 N s 159 4.273059 7 N s
265 -4.202335 12 H s 105 3.738027 5 C s
10 3.617069 1 O s 103 -3.486288 5 C py
40 2.833357 2 N pz 275 -2.704660 13 H s
Vector 180 Occ=0.000000D+00 E= 1.949995D+00
MO Center= -4.3D-01, -7.6D-01, 9.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.284473 6 N s 83 3.953699 4 H s
275 3.655279 13 H s 10 -3.445191 1 O s
64 -3.353299 3 O s 101 3.279514 5 C s
155 2.344193 7 N s 67 -2.091356 3 O pz
104 -2.095329 5 C pz 265 -1.975681 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007575D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.062837 1 O s 39 5.593962 2 N py
37 -3.786896 2 N s 41 3.599595 2 N s
12 3.096666 1 O py 103 -2.716353 5 C py
38 -2.687831 2 N px 128 2.500495 6 N s
159 2.322166 7 N s 11 -2.006559 1 O px
Vector 182 Occ=0.000000D+00 E= 2.047164D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.363359 3 O s 41 6.820946 2 N s
37 -6.704363 2 N s 38 3.847139 2 N px
40 -3.731222 2 N pz 65 3.411350 3 O px
103 2.628894 5 C py 246 2.605205 11 N s
196 -2.433651 9 C s 128 -2.400884 6 N s
Vector 183 Occ=0.000000D+00 E= 2.146419D+00
MO Center= -3.0D-01, -1.0D+00, 9.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.963399 2 N s 37 -4.053129 2 N s
68 -3.281545 3 O s 196 -3.019107 9 C s
108 -2.689593 5 C pz 159 -2.343824 7 N s
12 2.280606 1 O py 10 2.171773 1 O s
83 2.124142 4 H s 132 2.078014 6 N s
Vector 184 Occ=0.000000D+00 E= 2.171253D+00
MO Center= 3.8D-01, 4.3D-01, -8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.003989 2 N s 132 -1.888492 6 N s
206 -1.815339 9 C d -1 249 1.624534 11 N pz
14 -1.580389 1 O s 107 1.584199 5 C py
115 -1.575833 5 C d -1 174 -1.578677 8 H s
221 -1.563298 10 O py 196 -1.399961 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210635D+00
MO Center= -8.8D-02, -4.5D-01, 3.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.411265 6 N s 159 -2.856843 7 N s
196 2.359964 9 C s 10 2.076399 1 O s
105 -1.882987 5 C s 246 -1.810168 11 N s
64 -1.776293 3 O s 118 1.742077 5 C d 2
103 -1.623639 5 C py 116 1.547949 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280032D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.793942 10 O s 192 9.448011 9 C s
195 -5.015894 9 C pz 159 -4.831042 7 N s
222 -4.700348 10 O pz 223 -4.660254 10 O s
132 4.148262 6 N s 104 -3.463680 5 C pz
128 -3.170124 6 N s 155 2.930871 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322704D+00
MO Center= -3.8D-01, -9.4D-01, 9.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.043506 1 O s 43 2.857777 2 N py
192 -2.364350 9 C s 68 -2.089790 3 O s
219 1.542953 10 O s 67 1.426537 3 O pz
44 1.407611 2 N pz 107 -1.336273 5 C py
41 -1.293631 2 N s 12 1.206647 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391184D+00
MO Center= 5.5D-01, 3.4D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.430703 9 C px 192 1.143439 9 C s
14 -1.028213 1 O s 41 0.993726 2 N s
43 -0.986161 2 N py 185 -0.947681 9 C px
276 -0.845490 13 H s 42 0.793411 2 N px
68 0.786520 3 O s 191 0.705846 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.442531D+00
MO Center= -8.4D-01, -1.3D+00, 2.0D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.201293 2 N s 68 -3.487896 3 O s
14 -2.954488 1 O s 37 1.921089 2 N s
101 -1.894260 5 C s 83 1.848246 4 H s
108 -1.775644 5 C pz 44 1.703090 2 N pz
107 1.615870 5 C py 275 1.607642 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481270D+00
MO Center= -5.7D-02, -2.3D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.985297 3 O s 42 1.880898 2 N px
14 -1.720750 1 O s 159 1.433365 7 N s
43 -1.411615 2 N py 132 -1.307400 6 N s
98 1.133333 5 C px 250 -1.080514 11 N s
265 -1.003640 12 H s 189 -0.776208 9 C px
Vector 191 Occ=0.000000D+00 E= 2.601784D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.628731 7 N s 265 4.396383 12 H s
132 4.269311 6 N s 248 4.161957 11 N py
105 -3.819574 5 C s 101 -3.771011 5 C s
174 -3.770731 8 H s 157 3.522917 7 N py
250 2.805562 11 N s 196 2.122438 9 C s
Vector 192 Occ=0.000000D+00 E= 2.775842D+00
MO Center= 2.7D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.529171 7 N s 132 -7.537118 6 N s
250 6.718217 11 N s 192 -6.020942 9 C s
246 4.936921 11 N s 174 4.514180 8 H s
41 -4.320652 2 N s 157 -4.275846 7 N py
248 3.423153 11 N py 101 -3.068868 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832095D+00
MO Center= 4.1D-01, 3.1D-01, -7.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -0.899286 7 N s 132 0.863784 6 N s
250 -0.706570 11 N s 128 0.681473 6 N s
200 -0.670442 9 C d -2 41 0.611976 2 N s
275 -0.509912 13 H s 109 0.498275 5 C d -2
113 -0.423419 5 C d 2 205 0.423327 9 C d -2
Vector 194 Occ=0.000000D+00 E= 2.857830D+00
MO Center= 3.0D-01, 1.6D-01, -5.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.545859 11 N s 132 -1.276720 6 N s
159 1.157401 7 N s 192 -1.053538 9 C s
64 1.008957 3 O s 41 0.889597 2 N s
103 0.801784 5 C py 102 -0.674447 5 C px
10 -0.644634 1 O s 130 0.644182 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876620D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.893918 11 N s 246 -3.109818 11 N s
159 -2.978137 7 N s 192 2.724519 9 C s
132 2.431640 6 N s 128 -2.393521 6 N s
155 2.356600 7 N s 105 -2.339453 5 C s
219 -2.074846 10 O s 196 1.896802 9 C s
Vector 196 Occ=0.000000D+00 E= 2.911965D+00
MO Center= 3.0D-01, 1.0D-01, -5.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.152561 7 N s 101 1.002961 5 C s
132 -0.834941 6 N s 192 -0.771631 9 C s
250 -0.630934 11 N s 41 -0.592134 2 N s
135 0.590005 6 N pz 105 0.573934 5 C s
83 0.562716 4 H s 200 -0.554176 9 C d -2
Vector 197 Occ=0.000000D+00 E= 2.942751D+00
MO Center= 3.2D-01, -1.1D-02, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.447334 5 C s 128 -2.643853 6 N s
37 -2.344622 2 N s 41 2.248665 2 N s
246 -2.009197 11 N s 155 1.973106 7 N s
132 -1.481135 6 N s 190 -1.399397 9 C py
223 -1.351422 10 O s 250 1.347680 11 N s
Vector 198 Occ=0.000000D+00 E= 3.004110D+00
MO Center= 3.4D-01, 5.3D-01, -8.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.335807 7 N s 128 4.152316 6 N s
103 -2.767957 5 C py 37 -1.912624 2 N s
130 -1.789563 6 N py 249 -1.724064 11 N pz
250 -1.731067 11 N s 99 -1.649930 5 C py
190 1.575493 9 C py 41 1.507670 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009572D+00
MO Center= 4.6D-01, 4.5D-01, -9.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.723558 7 N s 128 -2.078943 6 N s
103 1.362615 5 C py 190 -1.102243 9 C py
37 1.045736 2 N s 249 1.023104 11 N pz
130 0.960709 6 N py 41 -0.905702 2 N s
99 0.828148 5 C py 40 -0.787991 2 N pz
Vector 200 Occ=0.000000D+00 E= 3.082815D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.888882 7 N s 250 -2.085564 11 N s
101 1.953621 5 C s 157 -1.708666 7 N py
206 -1.590497 9 C d -1 194 -1.557677 9 C py
132 -1.446182 6 N s 161 -1.315077 7 N py
198 -1.193163 9 C py 174 1.112202 8 H s
Vector 201 Occ=0.000000D+00 E= 3.118777D+00
MO Center= 4.4D-01, 1.0D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.032415 9 C s 128 2.792066 6 N s
132 2.702445 6 N s 37 -2.262116 2 N s
265 2.208886 12 H s 103 -2.190511 5 C py
248 2.002508 11 N py 99 -1.781904 5 C py
159 -1.785165 7 N s 250 1.504638 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133970D+00
MO Center= 1.9D-01, 6.8D-02, -3.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.471563 5 C s 159 -3.393645 7 N s
192 -3.349785 9 C s 249 -3.207375 11 N pz
104 -2.351600 5 C pz 132 2.208935 6 N s
41 -2.158272 2 N s 196 1.796884 9 C s
246 -1.805673 11 N s 247 1.746264 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183320D+00
MO Center= 2.0D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.890593 7 N px 159 -0.745990 7 N s
148 -0.735904 7 N px 154 0.581861 7 N pz
132 0.576539 6 N s 250 0.538492 11 N s
105 -0.500473 5 C s 177 0.498945 8 H px
125 0.492869 6 N px 129 -0.486770 6 N px
Vector 204 Occ=0.000000D+00 E= 3.225116D+00
MO Center= 1.8D-03, 6.8D-02, -2.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.236795 11 N s 250 3.123353 11 N s
248 2.749448 11 N py 101 -2.670246 5 C s
104 2.540541 5 C pz 37 -2.353835 2 N s
265 2.144105 12 H s 159 -2.011656 7 N s
40 1.875628 2 N pz 132 1.874832 6 N s
Vector 205 Occ=0.000000D+00 E= 3.235489D+00
MO Center= -4.8D-03, 5.0D-02, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.019071 2 N s 250 -4.157888 11 N s
132 -3.878945 6 N s 248 -3.868551 11 N py
155 -2.699973 7 N s 196 -2.540080 9 C s
37 -2.413359 2 N s 161 -2.363695 7 N py
105 2.291039 5 C s 265 -2.260734 12 H s
Vector 206 Occ=0.000000D+00 E= 3.303038D+00
MO Center= 4.0D-01, 1.6D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.448152 11 N s 219 -3.962187 10 O s
37 -3.542312 2 N s 195 -2.995563 9 C pz
248 2.879007 11 N py 191 -2.566032 9 C pz
104 2.015357 5 C pz 100 1.769823 5 C pz
155 1.688331 7 N s 194 1.567640 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332686D+00
MO Center= 6.9D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.773732 11 N px 268 0.693264 12 H px
239 -0.636157 11 N px 41 -0.632526 2 N s
38 -0.599470 2 N px 132 0.570378 6 N s
250 0.504282 11 N s 245 0.491557 11 N pz
248 0.490144 11 N py 246 0.417505 11 N s
Vector 208 Occ=0.000000D+00 E= 3.398950D+00
MO Center= -4.8D-01, -7.5D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.806840 2 N s 14 -1.204697 1 O s
38 1.196676 2 N px 34 -1.006961 2 N px
132 0.955567 6 N s 43 -0.934793 2 N py
101 -0.930448 5 C s 159 -0.870661 7 N s
105 -0.862798 5 C s 36 -0.795240 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425339D+00
MO Center= -4.8D-01, -2.3D-01, 8.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.663592 2 N s 246 2.593043 11 N s
159 -2.457874 7 N s 132 2.120775 6 N s
101 -2.003942 5 C s 195 -1.111379 9 C pz
223 -1.110393 10 O s 135 -1.012665 6 N pz
68 -0.920741 3 O s 250 0.900332 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433489D+00
MO Center= -3.0D-01, 5.8D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.342287 2 N s 246 1.506037 11 N s
159 -1.379773 7 N s 132 1.216046 6 N s
101 -1.088061 5 C s 108 -0.865196 5 C pz
196 -0.809532 9 C s 68 -0.787293 3 O s
125 0.787644 6 N px 14 -0.683769 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466928D+00
MO Center= -6.2D-01, -5.4D-01, 1.6D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.655177 7 N s 132 -2.912571 6 N s
135 1.917933 6 N pz 101 1.715608 5 C s
39 -1.405514 2 N py 134 -1.403675 6 N py
43 -1.124283 2 N py 252 1.118867 11 N py
246 1.075489 11 N s 265 -1.056963 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500581D+00
MO Center= 8.0D-02, 2.8D-01, -2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.156671 6 N s 159 -4.268856 7 N s
192 1.678748 9 C s 162 -1.518097 7 N pz
175 -1.513289 8 H s 161 1.486283 7 N py
219 -1.290764 10 O s 266 1.260361 12 H s
196 1.170493 9 C s 135 -1.147935 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.538118D+00
MO Center= -6.9D-01, -5.5D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.414232 7 N s 41 -1.247428 2 N s
250 -0.929925 11 N s 44 -0.883454 2 N pz
132 -0.870784 6 N s 266 0.873202 12 H s
86 -0.860934 4 H px 104 0.783900 5 C pz
155 -0.753416 7 N s 249 0.750502 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564532D+00
MO Center= -1.5D-02, -2.3D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.813658 7 N s 132 -3.309566 6 N s
192 -1.426204 9 C s 249 1.317872 11 N pz
104 1.277960 5 C pz 266 1.207246 12 H s
247 -1.179570 11 N px 68 -1.127276 3 O s
219 1.057515 10 O s 135 1.029627 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.574942D+00
MO Center= -1.1D-01, 2.1D-01, 1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.042717 6 N s 159 -1.957355 7 N s
249 -1.019771 11 N pz 192 0.963237 9 C s
156 0.716391 7 N px 152 -0.708813 7 N px
246 -0.693135 11 N s 68 0.688276 3 O s
102 0.684212 5 C px 219 -0.651613 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629569D+00
MO Center= 6.6D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.110741 11 N px 249 0.850818 11 N pz
243 -0.835418 11 N px 159 0.749001 7 N s
268 0.729214 12 H px 132 -0.714763 6 N s
239 0.643736 11 N px 41 0.572561 2 N s
102 -0.547343 5 C px 271 -0.531883 12 H px
Vector 217 Occ=0.000000D+00 E= 3.635077D+00
MO Center= -3.1D-01, -3.8D-01, 6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.857753 2 N s 132 3.231690 6 N s
159 -3.039094 7 N s 101 -2.882739 5 C s
105 -2.690217 5 C s 155 2.393812 7 N s
41 2.195387 2 N s 196 2.160379 9 C s
104 -1.994683 5 C pz 192 1.928057 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700385D+00
MO Center= -9.0D-03, -9.5D-02, 9.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.993102 5 C s 37 -2.723383 2 N s
159 2.537322 7 N s 155 -2.227490 7 N s
192 2.069545 9 C s 266 -1.729629 12 H s
105 1.708308 5 C s 104 1.648799 5 C pz
115 -1.574348 5 C d -1 248 -1.572263 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719913D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.753242 7 N s 101 1.717330 5 C s
276 -1.655690 13 H s 14 1.346973 1 O s
246 -1.333809 11 N s 159 1.294007 7 N s
266 -1.268529 12 H s 41 -1.163107 2 N s
128 1.072896 6 N s 132 -1.023160 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730620D+00
MO Center= -3.4D-01, 5.0D-01, 4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.700422 2 N s 246 -2.400192 11 N s
192 2.151515 9 C s 196 1.764211 9 C s
159 -1.743756 7 N s 105 -1.605836 5 C s
104 -1.553521 5 C pz 14 -1.384651 1 O s
84 1.181543 4 H s 40 -1.153115 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.743824D+00
MO Center= -5.6D-01, -6.4D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.619286 11 N s 155 -2.549782 7 N s
132 2.504673 6 N s 192 2.378265 9 C s
159 -1.930139 7 N s 128 1.840794 6 N s
84 -1.720318 4 H s 101 1.554053 5 C s
103 -1.476057 5 C py 104 -1.374400 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835218D+00
MO Center= 4.9D-01, 4.1D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.653539 9 C s 248 -2.802024 11 N py
246 -2.656803 11 N s 101 2.505713 5 C s
159 -2.162855 7 N s 132 2.012745 6 N s
196 1.998538 9 C s 128 -1.843802 6 N s
157 1.841194 7 N py 252 -1.725925 11 N py
Vector 223 Occ=0.000000D+00 E= 3.848592D+00
MO Center= 3.3D-01, -7.6D-02, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.679678 7 N s 132 5.398159 6 N s
101 -4.520744 5 C s 105 -2.756836 5 C s
249 2.736600 11 N pz 250 2.204225 11 N s
196 2.039061 9 C s 246 1.934225 11 N s
158 -1.889179 7 N pz 135 -1.841117 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.915487D+00
MO Center= -4.3D-01, -4.2D-01, 8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.922052 6 N s 159 -4.176209 7 N s
246 -2.226136 11 N s 250 -2.023459 11 N s
192 1.767396 9 C s 196 1.686358 9 C s
128 1.636013 6 N s 10 -1.537903 1 O s
155 -1.479580 7 N s 35 -1.453781 2 N py
Vector 225 Occ=0.000000D+00 E= 4.087807D+00
MO Center= -2.8D-01, 7.5D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.248900 6 N s 101 -2.495139 5 C s
159 2.230818 7 N s 155 -2.175344 7 N s
132 -1.468237 6 N s 158 -1.439709 7 N pz
246 -1.324202 11 N s 103 -1.272868 5 C py
41 1.251692 2 N s 131 -1.189306 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262700D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.719846 6 N s 159 5.008114 7 N s
155 -4.109233 7 N s 132 -3.918309 6 N s
37 -2.284937 2 N s 158 -2.045220 7 N pz
131 -1.683099 6 N pz 192 1.570787 9 C s
99 -1.496574 5 C py 41 1.412440 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315937D+00
MO Center= -6.4D-02, 1.4D+00, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.342205 7 N s 132 -1.312941 6 N s
128 1.295741 6 N s 159 1.255022 7 N s
192 1.023417 9 C s 196 -1.003147 9 C s
105 0.931752 5 C s 219 -0.715602 10 O s
165 0.657230 7 N d 0 174 0.546806 8 H s
Vector 228 Occ=0.000000D+00 E= 4.324608D+00
MO Center= 2.8D-01, 1.1D+00, -9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.329391 6 N s 159 -2.848029 7 N s
192 -2.384590 9 C s 196 2.118303 9 C s
105 -2.091978 5 C s 155 2.049012 7 N s
219 1.884176 10 O s 174 -1.475088 8 H s
128 -1.272868 6 N s 246 1.186802 11 N s
Vector 229 Occ=0.000000D+00 E= 4.361989D+00
MO Center= -1.3D-01, 4.3D-01, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.828920 5 C s 37 -4.443389 2 N s
155 2.345248 7 N s 159 -2.136617 7 N s
103 -1.846547 5 C py 128 -1.761881 6 N s
40 1.466652 2 N pz 158 1.450259 7 N pz
246 -1.447615 11 N s 131 1.200816 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412118D+00
MO Center= -2.7D-01, 9.8D-01, 7.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559980 6 N d -2 163 0.450407 7 N d -2
140 -0.432078 6 N d 2 137 0.422789 6 N d -1
42 0.391364 2 N px 141 -0.384123 6 N d -2
275 -0.330930 13 H s 10 0.328499 1 O s
47 0.325548 2 N d 0 102 -0.296500 5 C px
Vector 231 Occ=0.000000D+00 E= 4.459451D+00
MO Center= 8.9D-02, -3.1D-01, -2.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.582358 11 N d 0 43 0.578172 2 N py
102 0.552369 5 C px 67 0.543134 3 O pz
39 0.502482 2 N py 10 0.483571 1 O s
54 0.480035 2 N d 2 49 -0.472594 2 N d 2
14 0.464348 1 O s 38 -0.439263 2 N px
Vector 232 Occ=0.000000D+00 E= 4.483860D+00
MO Center= -2.1D-01, 1.2D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.621060 5 C s 41 0.609524 2 N s
45 0.552184 2 N d -2 50 -0.516891 2 N d -2
64 0.492684 3 O s 46 0.367906 2 N d -1
167 0.328653 7 N d 2 40 -0.324419 2 N pz
136 0.326022 6 N d -2 53 -0.315571 2 N d 1
Vector 233 Occ=0.000000D+00 E= 4.527317D+00
MO Center= -1.5D-01, 2.9D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.996359 5 C s 128 -4.828001 6 N s
103 1.848142 5 C py 155 1.846272 7 N s
246 -1.454415 11 N s 252 -1.241254 11 N py
130 1.090777 6 N py 37 -0.981614 2 N s
196 0.975798 9 C s 131 0.960527 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543026D+00
MO Center= -7.1D-02, 3.2D-01, -5.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.393729 5 C s 128 -1.002795 6 N s
246 -0.592562 11 N s 41 -0.536248 2 N s
129 -0.528821 6 N px 47 0.493224 2 N d 0
138 -0.483340 6 N d 0 170 0.470721 7 N d 0
10 0.467021 1 O s 158 0.460003 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573252D+00
MO Center= -9.8D-02, -9.1D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.994695 5 C s 37 -2.129695 2 N s
246 -2.036181 11 N s 128 -2.023402 6 N s
105 1.668266 5 C s 14 -1.275612 1 O s
9 -1.078053 1 O pz 43 -1.003669 2 N py
192 1.002169 9 C s 250 -0.998235 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576395D+00
MO Center= -7.2D-02, 6.2D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.311014 5 C s 105 1.326401 5 C s
41 1.293928 2 N s 196 -1.217036 9 C s
68 -1.095935 3 O s 128 -1.057559 6 N s
37 -0.975154 2 N s 108 -0.933240 5 C pz
42 -0.791417 2 N px 44 0.748565 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605690D+00
MO Center= -6.3D-01, -3.7D-01, 9.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.314003 5 C s 128 -2.792368 6 N s
105 2.516238 5 C s 196 -2.204314 9 C s
155 2.193197 7 N s 68 -1.685049 3 O s
159 -1.600034 7 N s 108 -1.411200 5 C pz
37 -1.362044 2 N s 42 -1.342826 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625917D+00
MO Center= 3.5D-01, 5.0D-01, -7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.298190 6 N s 159 -2.865826 7 N s
155 2.690943 7 N s 246 -2.194194 11 N s
130 -1.579926 6 N py 134 1.531632 6 N py
135 -1.424781 6 N pz 131 1.373019 6 N pz
158 1.260470 7 N pz 195 -1.266598 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651129D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.959678 10 O px 212 -0.769288 10 O px
220 -0.692841 10 O px 218 0.572192 10 O pz
101 -0.546077 5 C s 41 0.466395 2 N s
214 -0.461186 10 O pz 43 0.426468 2 N py
222 -0.422035 10 O pz 52 0.408456 2 N d 0
Vector 240 Occ=0.000000D+00 E= 4.675865D+00
MO Center= 3.5D-02, -1.1D-01, -1.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.648785 11 N s 101 0.619526 5 C s
105 0.552633 5 C s 250 -0.554286 11 N s
108 -0.546123 5 C pz 52 -0.520735 2 N d 0
196 -0.517933 9 C s 141 0.511224 6 N d -2
192 0.496964 9 C s 114 0.489601 5 C d -2
Vector 241 Occ=0.000000D+00 E= 4.691635D+00
MO Center= -2.8D-01, 1.1D+00, 5.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.216052 6 N s 159 -5.183332 7 N s
155 -2.069456 7 N s 37 -2.042778 2 N s
192 1.946920 9 C s 103 -1.598245 5 C py
130 -1.587870 6 N py 128 1.510950 6 N s
195 1.347107 9 C pz 162 -1.307696 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735187D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.098081 5 C s 216 0.780092 10 O px
105 0.661621 5 C s 37 -0.643341 2 N s
132 -0.607084 6 N s 212 -0.608667 10 O px
128 -0.549907 6 N s 159 0.541037 7 N s
116 -0.515969 5 C d 0 259 -0.509071 11 N d -2
Vector 243 Occ=0.000000D+00 E= 4.769948D+00
MO Center= -4.2D-01, -5.7D-01, 8.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.120513 5 C s 105 1.262377 5 C s
246 -1.201725 11 N s 41 -1.043642 2 N s
159 0.987845 7 N s 104 -0.897910 5 C pz
132 -0.873773 6 N s 44 0.684598 2 N pz
250 -0.668165 11 N s 61 -0.616401 3 O px
Vector 244 Occ=0.000000D+00 E= 4.805949D+00
MO Center= 1.5D-01, 1.0D+00, -6.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.534002 7 N s 132 2.491007 6 N s
105 -2.287146 5 C s 128 -1.945895 6 N s
159 -1.899437 7 N s 192 -1.855899 9 C s
104 -1.424161 5 C pz 196 1.362519 9 C s
195 -1.266893 9 C pz 250 1.267350 11 N s
Vector 245 Occ=0.000000D+00 E= 4.829640D+00
MO Center= 4.2D-01, -1.8D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.693037 5 C s 41 -2.267898 2 N s
37 -1.963504 2 N s 128 -1.722104 6 N s
132 1.633739 6 N s 104 1.464677 5 C pz
40 1.307463 2 N pz 155 1.157623 7 N s
103 -1.147528 5 C py 260 1.030268 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882711D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.222757 5 C s 246 -1.542489 11 N s
41 -1.310441 2 N s 248 1.169486 11 N py
266 1.123895 12 H s 261 -0.991823 11 N d 0
37 -0.952225 2 N s 196 0.947177 9 C s
262 -0.863896 11 N d 1 249 -0.826259 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.944232D+00
MO Center= -3.4D-01, 4.8D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.994593 2 N s 159 -1.868498 7 N s
128 -1.846856 6 N s 132 1.836465 6 N s
10 1.253084 1 O s 131 1.170937 6 N pz
104 -1.041457 5 C pz 39 0.947639 2 N py
103 0.920224 5 C py 135 -0.831387 6 N pz
Vector 248 Occ=0.000000D+00 E= 4.993103D+00
MO Center= -2.4D-01, 5.4D-01, 1.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.595269 6 N s 159 -3.518325 7 N s
246 2.124543 11 N s 155 2.103432 7 N s
158 1.938597 7 N pz 131 1.816533 6 N pz
130 -1.547811 6 N py 101 -1.498638 5 C s
128 -1.379823 6 N s 64 -1.316964 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997435D+00
MO Center= -2.5D-01, -8.8D-01, 7.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.655842 6 N s 10 -1.113325 1 O s
159 -1.047642 7 N s 155 -1.011624 7 N s
103 -0.981060 5 C py 118 0.970068 5 C d 2
132 0.963511 6 N s 260 -0.944986 11 N d -1
249 -0.937556 11 N pz 53 0.907975 2 N d 1
Vector 250 Occ=0.000000D+00 E= 5.086625D+00
MO Center= 5.9D-02, 1.6D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.461745 5 C pz 265 2.255355 12 H s
155 -2.188853 7 N s 250 2.066850 11 N s
41 -2.026511 2 N s 37 -1.968212 2 N s
248 1.647662 11 N py 105 -1.635905 5 C s
108 1.441918 5 C pz 246 1.428126 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138602D+00
MO Center= 4.8D-01, 4.9D-01, -9.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.538363 7 N s 132 -2.602760 6 N s
194 -1.730892 9 C py 157 -1.686355 7 N py
174 1.603523 8 H s 37 -1.440178 2 N s
206 -1.343785 9 C d -1 250 -1.324959 11 N s
245 1.260706 11 N pz 161 -1.217041 7 N py
Vector 252 Occ=0.000000D+00 E= 5.213037D+00
MO Center= -6.6D-01, -7.2D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.045426 3 O s 159 1.807729 7 N s
68 -1.636348 3 O s 132 -1.628764 6 N s
100 -1.112154 5 C pz 36 -1.078945 2 N pz
83 -1.018903 4 H s 61 0.894435 3 O px
265 -0.869761 12 H s 115 0.859331 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329214D+00
MO Center= -7.5D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.927278 9 C s 14 1.779423 1 O s
155 -1.631021 7 N s 10 -1.579442 1 O s
68 -1.579263 3 O s 101 1.113726 5 C s
174 1.112765 8 H s 196 1.085602 9 C s
64 1.042561 3 O s 37 -1.033201 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420007D+00
MO Center= 9.6D-02, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.913635 7 N s 265 2.767117 12 H s
174 -2.548902 8 H s 128 -2.422538 6 N s
250 2.414565 11 N s 249 1.539631 11 N pz
248 1.521098 11 N py 172 -1.432847 7 N d 2
14 1.423514 1 O s 101 -1.401260 5 C s
Vector 255 Occ=0.000000D+00 E= 5.559017D+00
MO Center= 2.3D-01, -4.5D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.107356 7 N s 132 -4.639977 6 N s
246 4.646673 11 N s 68 -2.217168 3 O s
196 -1.735371 9 C s 161 -1.707268 7 N py
192 -1.590664 9 C s 14 1.456150 1 O s
128 -1.359773 6 N s 155 -1.313334 7 N s
Vector 256 Occ=0.000000D+00 E= 5.597608D+00
MO Center= -2.1D-01, 8.0D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.130614 6 N s 246 -1.793264 11 N s
159 -1.530715 7 N s 103 -1.513481 5 C py
154 -1.073688 7 N pz 132 1.045499 6 N s
14 -0.997719 1 O s 127 -0.990012 6 N pz
153 0.987537 7 N py 130 -0.981926 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768052D+00
MO Center= 6.2D-01, 2.3D-01, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.314691 7 N s 132 5.182256 6 N s
219 -4.928643 10 O s 192 3.756660 9 C s
196 3.029021 9 C s 41 -2.253709 2 N s
105 -2.247525 5 C s 191 -2.219112 9 C pz
195 -1.929880 9 C pz 218 -1.695457 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822582D+00
MO Center= -7.7D-01, -7.6D-01, 1.4D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.468473 3 O pz 219 1.360486 10 O s
159 -1.318665 7 N s 132 1.238761 6 N s
68 1.176033 3 O s 34 -1.081278 2 N px
41 -1.068386 2 N s 36 0.953373 2 N pz
8 0.871628 1 O py 59 -0.864103 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.859168D+00
MO Center= 2.2D-01, -5.4D-01, -9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.569598 10 O s 159 2.498387 7 N s
192 -2.455066 9 C s 104 2.233666 5 C pz
132 -2.164825 6 N s 105 2.010684 5 C s
196 -1.904891 9 C s 37 -1.794635 2 N s
191 1.785141 9 C pz 246 1.700585 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411263D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.850877 10 O d -2 228 0.556422 10 O d -1
231 -0.484242 10 O d 2 232 -0.454796 10 O d -2
233 -0.297173 10 O d -1 236 0.259412 10 O d 2
205 0.218977 9 C d -2 206 0.145022 9 C d -1
230 0.124554 10 O d 1 247 0.123233 11 N px
Vector 261 Occ=0.000000D+00 E= 6.455338D+00
MO Center= -9.2D-01, -9.7D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.885889 7 N s 10 0.700028 1 O s
39 0.689171 2 N py 40 0.686308 2 N pz
103 -0.664902 5 C py 72 0.594814 3 O d -2
128 0.571026 6 N s 38 -0.565169 2 N px
73 0.538932 3 O d -1 37 -0.502111 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467698D+00
MO Center= 8.4D-01, 8.4D-02, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.383577 9 C s 159 -1.265251 7 N s
101 1.215915 5 C s 132 1.102733 6 N s
41 -1.030888 2 N s 155 1.019591 7 N s
195 -1.010614 9 C pz 219 -0.976944 10 O s
105 -0.832877 5 C s 128 -0.791440 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478609D+00
MO Center= 1.9D-01, -1.1D+00, 2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.130964 5 C s 105 1.722433 5 C s
246 -1.395322 11 N s 37 -1.175376 2 N s
196 -1.163914 9 C s 195 1.125421 9 C pz
219 1.048039 10 O s 41 -0.782065 2 N s
155 -0.771024 7 N s 250 -0.774034 11 N s
Vector 264 Occ=0.000000D+00 E= 6.506342D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.064622 11 N s 41 -0.835546 2 N s
155 0.794717 7 N s 159 -0.788367 7 N s
19 0.735042 1 O d -1 73 -0.703169 3 O d -1
10 -0.648457 1 O s 128 -0.621031 6 N s
246 0.552461 11 N s 108 0.541298 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524492D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.895889 5 C s 37 1.744155 2 N s
41 1.301125 2 N s 105 -1.179758 5 C s
196 0.777804 9 C s 39 0.766453 2 N py
104 -0.676904 5 C pz 14 -0.660091 1 O s
76 0.656221 3 O d 2 132 0.643244 6 N s
Vector 266 Occ=0.000000D+00 E= 6.627474D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.581399 3 O s 159 -1.133883 7 N s
128 -0.986111 6 N s 68 0.969277 3 O s
65 0.960495 3 O px 246 0.883554 11 N s
103 0.828550 5 C py 40 -0.741454 2 N pz
72 0.736097 3 O d -2 83 -0.728748 4 H s
Vector 267 Occ=0.000000D+00 E= 6.676853D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.850744 10 O d 0 234 -0.655593 10 O d 0
230 -0.545058 10 O d 1 220 -0.495875 10 O px
10 0.483188 1 O s 207 -0.483679 9 C d 0
231 -0.423589 10 O d 2 159 -0.419433 7 N s
235 0.419224 10 O d 1 14 0.343039 1 O s
Vector 268 Occ=0.000000D+00 E= 6.689894D+00
MO Center= -4.6D-01, -1.4D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.789768 7 N s 10 1.712312 1 O s
41 1.448650 2 N s 39 1.364413 2 N py
101 -1.179749 5 C s 14 1.164275 1 O s
104 -1.113780 5 C pz 132 1.096902 6 N s
40 -1.074983 2 N pz 11 -1.063479 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765234D+00
MO Center= -1.2D+00, -6.8D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.749134 3 O s 68 2.711537 3 O s
39 -1.645032 2 N py 159 -1.615645 7 N s
37 -1.556171 2 N s 14 -1.519128 1 O s
38 1.402393 2 N px 10 -1.235410 1 O s
65 1.233409 3 O px 83 -1.156706 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777400D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.204446 2 N s 10 -2.240818 1 O s
14 -1.909968 1 O s 43 -1.081520 2 N py
192 1.055344 9 C s 196 0.986866 9 C s
132 0.954511 6 N s 103 0.849868 5 C py
12 -0.842303 1 O py 275 0.823612 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853236D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.541188 9 C s 219 -2.564489 10 O s
132 2.334880 6 N s 159 -2.165636 7 N s
223 -1.697972 10 O s 222 -1.516893 10 O pz
196 1.201071 9 C s 250 -1.093386 11 N s
246 -1.051583 11 N s 230 0.879259 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898533D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.302699 9 C d -1 221 1.066634 10 O py
228 -0.966419 10 O d -1 233 0.944347 10 O d -1
246 0.831905 11 N s 248 0.823910 11 N py
205 -0.621500 9 C d -2 192 -0.614105 9 C s
157 0.517203 7 N py 209 0.499654 9 C d 2
Vector 273 Occ=0.000000D+00 E= 6.990254D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.482133 1 O s 68 -2.402573 3 O s
275 1.719678 13 H s 12 1.648305 1 O py
43 1.622597 2 N py 39 1.266163 2 N py
67 1.250181 3 O pz 38 -1.169806 2 N px
159 1.159142 7 N s 42 -1.081935 2 N px
Vector 274 Occ=0.000000D+00 E= 7.033489D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.830630 2 N s 83 -1.660740 4 H s
67 1.556510 3 O pz 159 1.493560 7 N s
132 -1.167870 6 N s 68 -1.065770 3 O s
12 -0.958062 1 O py 64 0.828023 3 O s
275 -0.828687 13 H s 91 0.767198 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352763D+01
MO Center= 9.6D-02, 1.3D-02, -1.4D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.035969 5 C s 92 -1.839983 5 C s
101 -1.688122 5 C s 246 1.278375 11 N s
192 -1.187681 9 C s 37 1.053880 2 N s
184 0.977892 9 C s 183 -0.883853 9 C s
97 -0.874498 5 C s 219 0.855455 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372790D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.056756 9 C s 183 -1.844006 9 C s
219 1.744458 10 O s 192 -1.244226 9 C s
196 1.105392 9 C s 188 -1.068410 9 C s
105 -1.019994 5 C s 93 -0.988760 5 C s
195 0.941200 9 C pz 92 0.886104 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498792D+01
MO Center= -2.0D-01, 6.4D-01, 6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.422282 5 C s 147 -1.388371 7 N s
146 1.306284 7 N s 29 -1.282959 2 N s
28 1.204520 2 N s 120 -1.157668 6 N s
119 1.089769 6 N s 128 -0.894805 6 N s
250 -0.857020 11 N s 192 0.809942 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517089D+01
MO Center= -2.5D-01, 1.4D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.734590 2 N s 28 1.619481 2 N s
147 1.372226 7 N s 146 -1.284025 7 N s
192 -0.631270 9 C s 250 0.628950 11 N s
104 0.562391 5 C pz 41 -0.540380 2 N s
33 0.508034 2 N s 37 -0.492062 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520597D+01
MO Center= 4.7D-02, 5.0D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.366051 6 N s 238 -1.364256 11 N s
119 1.277812 6 N s 237 1.278086 11 N s
147 0.993093 7 N s 146 -0.928476 7 N s
128 -0.861599 6 N s 29 0.754469 2 N s
103 0.755870 5 C py 159 -0.720310 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528686D+01
MO Center= 2.2D-01, 3.1D-01, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.711657 11 N s 237 1.599589 11 N s
120 1.358891 6 N s 119 -1.268002 6 N s
246 -1.027001 11 N s 128 0.897813 6 N s
147 -0.682098 7 N s 195 0.644463 9 C pz
146 0.636201 7 N s 105 0.621411 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953003D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.211954 2 N s 2 1.789224 1 O s
1 -1.711521 1 O s 56 1.518219 3 O s
55 -1.452541 3 O s 14 -1.092510 1 O s
68 -0.841526 3 O s 10 0.692426 1 O s
64 0.541661 3 O s 108 -0.540058 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956626D+01
MO Center= -8.3D-01, -1.2D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.777690 3 O s 55 1.699273 3 O s
2 1.524040 1 O s 1 -1.456558 1 O s
68 1.075524 3 O s 14 -0.890540 1 O s
64 -0.778677 3 O s 10 0.677058 1 O s
43 -0.641335 2 N py 132 0.643565 6 N s
Vector 283 Occ=0.000000D+00 E= 4.967012D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339910 10 O s 210 2.235308 10 O s
195 -0.746580 9 C pz 219 -0.702341 10 O s
128 -0.532935 6 N s 223 -0.443706 10 O s
215 0.423821 10 O s 155 0.405874 7 N s
193 0.397442 9 C px 105 -0.392073 5 C s
center of mass
--------------
x = 0.06169693 y = -0.01603014 z = -0.13077143
moments of inertia (a.u.)
------------------
1724.401983243178 -129.860358292031 530.641217941650
-129.860358292031 1365.006959776278 504.616189300943
530.641217941650 504.616189300943 980.815041756460
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.427827 -1.857156 -1.857156 3.286486
1 0 1 0 -0.498814 1.208952 1.208952 -2.916717
1 0 0 1 1.113428 3.753856 3.753856 -6.394284
2 2 0 0 -30.963566 -95.839965 -95.839965 160.716364
2 1 1 0 3.041516 -32.001613 -32.001613 67.044743
2 1 0 1 -6.773401 134.492481 134.492481 -275.758363
2 0 2 0 -10.278251 -187.701056 -187.701056 365.123860
2 0 1 1 -11.534257 126.855368 126.855368 -265.244992
2 0 0 2 -14.812463 -283.708859 -283.708859 552.605255
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.104595 -4.054467 2.361385 -0.000309 0.000411 0.000066
2 N -0.958978 -1.681810 2.257024 0.000121 -0.000203 -0.000245
3 O -2.696162 -0.854775 3.883516 -0.000131 -0.000108 0.000022
4 H -2.050539 -1.044950 5.619817 0.000022 -0.000070 0.000001
5 C -0.149237 -0.251461 0.403381 0.000811 -0.000866 -0.000206
6 N -0.774304 2.356351 0.397894 0.000109 0.001314 -0.000148
7 N 0.150553 3.208547 -1.574767 -0.000304 -0.000116 0.000111
8 H -0.042690 5.095893 -2.034425 0.000230 -0.000247 -0.000162
9 C 1.592183 1.248006 -3.163573 -0.001013 -0.000283 0.000397
10 O 2.632373 1.634035 -5.060613 0.000160 0.000188 0.000076
11 N 1.234342 -0.879389 -1.624713 0.000264 0.000279 0.000017
12 H 1.971747 -2.603848 -2.059425 0.000107 -0.000086 0.000001
13 H -1.463906 -5.167316 2.978545 -0.000067 -0.000213 0.000070
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.06 |
----------------------------------------
| WALL | 0.03 | 27.14 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -522.55941429 -4.0D-05 0.00090 0.00020 0.00844 0.02185 4148.8
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33562 -0.00031
2 Stretch 1 13 0.98533 0.00020
3 Stretch 2 3 1.33320 0.00003
4 Stretch 2 5 1.31099 0.00016
5 Stretch 3 4 0.98543 0.00002
6 Stretch 5 6 1.41909 0.00090
7 Stretch 5 11 1.34100 -0.00038
8 Stretch 6 7 1.23798 -0.00044
9 Stretch 7 8 1.03301 -0.00022
10 Stretch 7 9 1.53792 -0.00019
11 Stretch 9 10 1.16296 0.00004
12 Stretch 9 11 1.40226 -0.00024
13 Stretch 11 12 1.01879 0.00012
14 Bend 1 2 3 121.01807 -0.00018
15 Bend 1 2 5 117.58356 0.00010
16 Bend 2 1 13 109.17287 0.00012
17 Bend 2 3 4 109.23024 -0.00004
18 Bend 2 5 6 119.13034 0.00009
19 Bend 2 5 11 129.36075 0.00007
20 Bend 3 2 5 121.25768 0.00008
21 Bend 5 6 7 105.29667 -0.00030
22 Bend 5 11 9 109.85012 -0.00007
23 Bend 5 11 12 127.71844 0.00004
24 Bend 6 5 11 111.50534 -0.00016
25 Bend 6 7 8 120.77085 0.00010
26 Bend 6 7 9 114.28906 0.00011
27 Bend 7 9 10 126.02867 -0.00029
28 Bend 7 9 11 99.03976 0.00043
29 Bend 8 7 9 124.93124 -0.00021
30 Bend 9 11 12 122.42889 0.00003
31 Bend 10 9 11 134.92799 -0.00013
32 Torsion 1 2 3 4 58.59603 0.00000
33 Torsion 1 2 5 6 -172.57635 -0.00008
34 Torsion 1 2 5 11 8.17408 0.00000
35 Torsion 2 5 6 7 -177.92298 0.00015
36 Torsion 2 5 11 9 178.05360 -0.00018
37 Torsion 2 5 11 12 -2.52303 -0.00010
38 Torsion 3 2 1 13 31.47097 -0.00003
39 Torsion 3 2 5 6 11.69351 -0.00001
40 Torsion 3 2 5 11 -167.55606 0.00007
41 Torsion 4 3 2 5 -125.82025 -0.00005
42 Torsion 5 2 1 13 -144.26997 0.00002
43 Torsion 5 6 7 8 179.94403 0.00001
44 Torsion 5 6 7 9 -1.08593 -0.00002
45 Torsion 5 11 9 7 0.54335 0.00009
46 Torsion 5 11 9 10 179.85544 -0.00001
47 Torsion 6 5 11 9 -1.24184 -0.00011
48 Torsion 6 5 11 12 178.18153 -0.00003
49 Torsion 6 7 9 10 -179.00370 0.00006
50 Torsion 6 7 9 11 0.39407 -0.00003
51 Torsion 7 6 5 11 1.45340 0.00008
52 Torsion 7 9 11 12 -178.91625 0.00001
53 Torsion 8 7 9 10 -0.08314 0.00002
54 Torsion 8 7 9 11 179.31463 -0.00006
55 Torsion 10 9 11 12 0.39584 -0.00009
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4150.8
Time prior to 1st pass: 4150.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5593225932 -9.92D+02 1.57D-04 5.70D-04 4164.3
d= 0,ls=0.0,diis 2 -522.5594245334 -1.02D-04 1.94D-05 9.17D-06 4177.8
d= 0,ls=0.0,diis 3 -522.5594229341 1.60D-06 1.31D-05 2.73D-05 4191.2
d= 0,ls=0.0,diis 4 -522.5594260299 -3.10D-06 3.56D-06 1.92D-06 4204.6
d= 0,ls=0.0,diis 5 -522.5594262084 -1.79D-07 1.50D-06 5.67D-07 4218.1
Total DFT energy = -522.559426208416
One electron energy = -1615.696502702765
Coulomb energy = 689.006115919598
Exchange-Corr. energy = -65.101953978016
Nuclear repulsion energy = 469.232914552767
Numeric. integr. density = 65.999998396328
Total iterative time = 67.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962492D+01
MO Center= -5.2D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029928 1 O s 41 -0.027407 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961772D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551333 3 O s 56 0.469651 3 O s
41 -0.032597 2 N s 68 0.029817 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953985D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495149D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487723D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557305 7 N s 147 0.465631 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485677D+01
MO Center= -4.1D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031521 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480118D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557357 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075204D+01
MO Center= -8.6D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462924 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073559D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563071 9 C s 184 0.462865 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633075D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362929 2 N s 6 0.279908 1 O s
60 0.265533 3 O s 41 0.241277 2 N s
10 0.217020 1 O s 64 0.200057 3 O s
37 0.169966 2 N s 14 -0.157516 1 O s
68 -0.138557 3 O s 29 -0.129976 2 N s
Vector 11 Occ=2.000000D+00 E=-1.569027D+00
MO Center= 9.5D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330212 7 N s 124 0.310501 6 N s
128 0.177223 6 N s 155 0.174605 7 N s
188 0.135025 9 C s 97 0.130104 5 C s
242 0.126756 11 N s 246 0.125806 11 N s
147 -0.119615 7 N s 120 -0.112766 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495297D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377694 3 O s 6 0.366991 1 O s
64 -0.319900 3 O s 10 0.309983 1 O s
68 0.174542 3 O s 14 -0.162212 1 O s
56 0.130370 3 O s 2 -0.126521 1 O s
35 -0.108660 2 N py 43 -0.104081 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487135D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456263 10 O s 219 0.315900 10 O s
188 0.261366 9 C s 211 -0.158577 10 O s
124 -0.119065 6 N s 218 0.103210 10 O pz
184 -0.099197 9 C s 210 -0.099217 10 O s
191 -0.090827 9 C pz 187 -0.086031 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402825D+00
MO Center= 3.1D-01, -5.4D-02, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380372 11 N s 246 0.252844 11 N s
97 0.239290 5 C s 151 -0.198618 7 N s
238 -0.139330 11 N s 6 -0.115556 1 O s
124 -0.109340 6 N s 10 -0.099411 1 O s
215 -0.099049 10 O s 93 -0.089402 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320317D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252323 2 N s 97 0.214957 5 C s
242 -0.211389 11 N s 37 0.209408 2 N s
60 -0.197477 3 O s 246 -0.179071 11 N s
64 -0.173285 3 O s 6 -0.168909 1 O s
41 -0.148177 2 N s 10 -0.136745 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214258D+00
MO Center= -7.4D-02, 8.3D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308933 7 N s 124 -0.267183 6 N s
155 0.268115 7 N s 128 -0.255359 6 N s
33 0.186582 2 N s 37 0.141918 2 N s
196 0.135028 9 C s 99 -0.130278 5 C py
41 -0.122678 2 N s 6 -0.120134 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110434D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359654 7 N s 132 -0.285110 6 N s
188 -0.219074 9 C s 196 -0.205659 9 C s
244 -0.153668 11 N py 242 0.151397 11 N s
105 0.142569 5 C s 154 0.142992 7 N pz
126 0.133894 6 N py 192 -0.129077 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085913D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235756 5 C s 33 -0.176689 2 N s
63 0.168232 3 O pz 37 -0.141216 2 N s
245 0.141359 11 N pz 60 0.135729 3 O s
64 0.126563 3 O s 101 0.117176 5 C s
36 -0.114590 2 N pz 59 0.113496 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061944D+00
MO Center= -3.3D-01, -1.1D+00, 9.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241312 1 O py 35 -0.180134 2 N py
4 0.161570 1 O py 12 0.142649 1 O py
63 0.140371 3 O pz 34 0.137128 2 N px
31 -0.117913 2 N py 275 -0.117868 13 H s
153 -0.108088 7 N py 274 -0.106809 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024050D+00
MO Center= -4.6D-02, -3.9D-01, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194857 5 C pz 245 -0.194917 11 N pz
63 0.156733 3 O pz 188 0.151920 9 C s
34 0.148984 2 N px 96 0.132682 5 C pz
243 0.132122 11 N px 241 -0.131447 11 N pz
59 0.105474 3 O pz 36 -0.102857 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808328D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184132 7 N py 36 0.170692 2 N pz
99 0.167823 5 C py 127 0.165804 6 N pz
128 0.138104 6 N s 126 -0.135263 6 N py
174 0.132099 8 H s 149 0.127714 7 N py
154 -0.120455 7 N pz 32 0.115500 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.528835D-01
MO Center= -2.7D-01, -1.1D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.157947 2 N py 98 0.151506 5 C px
125 0.135548 6 N px 36 0.132404 2 N pz
154 0.125001 7 N pz 61 0.118004 3 O px
31 0.103258 2 N py 40 0.097240 2 N pz
94 0.097691 5 C px 129 0.096813 6 N px
Vector 23 Occ=2.000000D+00 E=-9.426713D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258531 11 N py 153 0.198507 7 N py
190 -0.188899 9 C py 265 -0.187763 12 H s
240 0.176008 11 N py 159 0.142707 7 N s
149 0.132555 7 N py 264 -0.132018 12 H s
186 -0.128876 9 C py 248 0.113898 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122920D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183787 7 N px 61 -0.147262 3 O px
64 0.139625 3 O s 36 -0.129179 2 N pz
125 0.129145 6 N px 156 0.126924 7 N px
148 0.118711 7 N px 127 0.108367 6 N pz
189 0.105727 9 C px 35 -0.105104 2 N py
Vector 25 Occ=2.000000D+00 E=-8.817610D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274050 1 O px 10 0.267814 1 O s
11 0.197299 1 O px 6 0.194886 1 O s
3 0.189966 1 O px 63 -0.177202 3 O pz
64 0.175061 3 O s 37 -0.149739 2 N s
60 0.143266 3 O s 275 -0.132746 13 H s
Vector 26 Occ=2.000000D+00 E=-8.549608D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433049 10 O s 215 0.294625 10 O s
218 -0.286814 10 O pz 188 -0.222961 9 C s
214 -0.207519 10 O pz 192 -0.184376 9 C s
216 0.169051 10 O px 191 0.163392 9 C pz
222 -0.148819 10 O pz 212 0.121872 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197204D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185164 10 O px 189 0.178992 9 C px
125 -0.161882 6 N px 243 0.160910 11 N px
152 -0.151844 7 N px 220 0.140959 10 O px
212 0.124728 10 O px 247 0.124754 11 N px
185 0.120919 9 C px 129 -0.119635 6 N px
Vector 28 Occ=2.000000D+00 E=-8.011889D-01
MO Center= -4.7D-01, -7.1D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.220177 3 O px 9 0.210798 1 O pz
64 0.202080 3 O s 13 0.179007 1 O pz
65 -0.157560 3 O px 57 -0.152594 3 O px
5 0.144693 1 O pz 10 -0.140345 1 O s
34 0.129728 2 N px 60 0.113996 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933172D-01
MO Center= -1.7D-01, 8.8D-01, -8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372246 6 N s 124 0.215777 6 N s
126 0.180193 6 N py 127 0.167521 6 N pz
217 0.165151 10 O py 125 -0.151781 6 N px
101 -0.149022 5 C s 155 -0.141366 7 N s
130 0.128904 6 N py 221 0.123521 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751240D-01
MO Center= 1.6D-01, -7.9D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274969 1 O pz 13 0.242901 1 O pz
5 0.188353 1 O pz 243 -0.147381 11 N px
98 -0.144093 5 C px 7 0.125289 1 O px
216 0.118066 10 O px 247 -0.110737 11 N px
102 -0.110009 5 C px 152 0.103674 7 N px
Vector 31 Occ=2.000000D+00 E=-7.678069D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.361916 3 O py 66 0.313587 3 O py
58 0.248970 3 O py 7 -0.144085 1 O px
105 -0.137060 5 C s 132 -0.133045 6 N s
128 -0.125544 6 N s 101 -0.123863 5 C s
159 0.118660 7 N s 11 -0.115638 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039230D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355185 10 O py 221 0.286865 10 O py
213 0.244267 10 O py 128 -0.165159 6 N s
159 -0.163309 7 N s 41 0.146515 2 N s
216 -0.118930 10 O px 127 -0.115963 6 N pz
154 0.110536 7 N pz 153 0.092511 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803114D-01
MO Center= 7.3D-02, -5.3D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.193944 11 N px 34 0.183691 2 N px
247 -0.170481 11 N px 9 -0.166358 1 O pz
13 -0.162759 1 O pz 38 0.162778 2 N px
216 0.150057 10 O px 239 -0.128631 11 N px
245 -0.125669 11 N pz 36 0.124123 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650918D-01
MO Center= -1.2D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.241125 6 N px 125 0.236531 6 N px
156 -0.232186 7 N px 152 -0.221527 7 N px
34 -0.178469 2 N px 38 -0.169359 2 N px
121 0.155849 6 N px 148 -0.144496 7 N px
131 0.139565 6 N pz 158 -0.139339 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.089056D-01
MO Center= -6.6D-02, 2.2D-01, 4.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415230 5 C px 98 0.304804 5 C px
129 -0.276402 6 N px 104 0.265480 5 C pz
125 -0.211605 6 N px 94 0.193121 5 C px
100 0.186737 5 C pz 156 0.180412 7 N px
38 -0.178144 2 N px 40 -0.177307 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.676293D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.495458 9 C px 189 0.327570 9 C px
195 0.286207 9 C pz 247 -0.261155 11 N px
220 -0.248411 10 O px 102 0.222434 5 C px
216 -0.210454 10 O px 185 0.209164 9 C px
191 0.190857 9 C pz 243 -0.168170 11 N px
Vector 37 Occ=0.000000D+00 E=-3.491730D-01
MO Center= -6.2D-01, -9.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.374956 2 N s 68 -0.739585 3 O s
37 0.632247 2 N s 64 -0.513043 3 O s
132 -0.453901 6 N s 84 0.408913 4 H s
10 -0.314258 1 O s 14 -0.309741 1 O s
60 -0.242591 3 O s 33 0.239055 2 N s
Vector 38 Occ=0.000000D+00 E=-3.426307D-01
MO Center= -3.8D-01, -9.2D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.585951 6 N s 14 0.552527 1 O s
276 -0.464460 13 H s 10 0.455362 1 O s
68 -0.425201 3 O s 246 0.378342 11 N s
159 0.352473 7 N s 128 -0.309654 6 N s
103 0.287093 5 C py 43 0.284038 2 N py
Vector 39 Occ=0.000000D+00 E=-3.233717D-01
MO Center= 2.9D-01, 1.6D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.853288 6 N s 196 -0.666310 9 C s
41 0.660532 2 N s 155 0.563575 7 N s
37 0.505917 2 N s 246 0.496525 11 N s
192 -0.485743 9 C s 266 -0.412733 12 H s
162 -0.407736 7 N pz 14 -0.360326 1 O s
Vector 40 Occ=0.000000D+00 E=-3.087339D-01
MO Center= -4.7D-01, -4.1D-01, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.141072 2 N s 37 0.881038 2 N s
105 -0.761341 5 C s 159 -0.741303 7 N s
175 0.492860 8 H s 84 -0.361660 4 H s
33 0.354954 2 N s 155 -0.354129 7 N s
250 -0.318332 11 N s 276 -0.318577 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897891D-01
MO Center= -1.0D-02, 8.3D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.664864 2 N s 175 -0.646671 8 H s
105 0.514525 5 C s 159 0.503192 7 N s
132 -0.483777 6 N s 84 -0.433485 4 H s
155 0.371893 7 N s 176 -0.359245 8 H s
267 0.336865 12 H s 44 -0.315385 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.850174D-01
MO Center= 7.3D-02, -5.1D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.725587 5 C s 276 -0.580964 13 H s
196 0.558342 9 C s 266 -0.534482 12 H s
192 -0.510087 9 C s 108 0.382525 5 C pz
223 -0.380853 10 O s 41 0.371582 2 N s
101 -0.315047 5 C s 135 -0.314864 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.582080D-01
MO Center= -3.7D-01, -1.1D+00, 5.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.311921 6 N s 196 -0.966358 9 C s
159 -0.833494 7 N s 84 0.677523 4 H s
276 -0.594025 13 H s 266 0.554792 12 H s
68 -0.478599 3 O s 250 -0.473909 11 N s
14 0.469703 1 O s 106 0.453454 5 C px
Vector 44 Occ=0.000000D+00 E=-2.426119D-01
MO Center= 1.9D-01, 1.7D-01, -6.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.611797 9 C s 105 -0.815693 5 C s
132 -0.818463 6 N s 192 0.795554 9 C s
108 0.651038 5 C pz 162 0.505644 7 N pz
253 0.465139 11 N pz 250 0.437371 11 N s
199 0.427327 9 C pz 106 0.389224 5 C px
Vector 45 Occ=0.000000D+00 E=-2.383776D-01
MO Center= 2.2D-01, 5.8D-01, 2.5D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.246818 9 C s 105 -1.032955 5 C s
192 0.890852 9 C s 68 -0.824912 3 O s
14 0.775658 1 O s 84 0.702843 4 H s
107 -0.660225 5 C py 276 -0.623978 13 H s
44 0.471981 2 N pz 108 -0.445522 5 C pz
Vector 46 Occ=0.000000D+00 E=-2.309294D-01
MO Center= 5.1D-01, 3.4D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.469966 5 C pz 41 -1.264924 2 N s
106 -0.959757 5 C px 199 0.646065 9 C pz
276 -0.648405 13 H s 107 -0.637468 5 C py
196 0.628352 9 C s 159 -0.579280 7 N s
223 0.546276 10 O s 14 0.503306 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134579D-01
MO Center= 1.5D-02, -1.7D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.099991 2 N s 132 -1.986440 6 N s
107 1.754860 5 C py 159 1.306769 7 N s
14 -1.141754 1 O s 101 0.981125 5 C s
196 -0.869668 9 C s 108 -0.727147 5 C pz
42 0.446591 2 N px 267 -0.426239 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924893D-01
MO Center= 4.5D-02, 6.3D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.483749 6 N s 159 -6.163465 7 N s
162 -1.940968 7 N pz 135 -1.787984 6 N pz
105 1.646583 5 C s 107 -1.377973 5 C py
161 1.270229 7 N py 41 1.138163 2 N s
196 -1.018001 9 C s 252 0.980874 11 N py
Vector 49 Occ=0.000000D+00 E=-1.898910D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.545635 7 N s 132 3.368862 6 N s
160 1.085110 7 N px 135 -1.012114 6 N pz
162 -0.923547 7 N pz 107 -0.888822 5 C py
134 0.885746 6 N py 253 -0.871530 11 N pz
133 0.815492 6 N px 106 -0.696894 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800220D-01
MO Center= -1.3D-01, -5.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.394259 6 N s 159 -2.333177 7 N s
162 -1.138357 7 N pz 196 -1.128409 9 C s
41 0.975406 2 N s 105 0.937498 5 C s
42 -0.907997 2 N px 276 0.873201 13 H s
251 0.805067 11 N px 14 -0.763121 1 O s
Vector 51 Occ=0.000000D+00 E=-1.719331D-01
MO Center= 2.4D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.812616 5 C pz 159 -2.377401 7 N s
250 1.919583 11 N s 68 1.443195 3 O s
132 1.421346 6 N s 84 -1.313012 4 H s
134 1.317390 6 N py 41 -1.135575 2 N s
162 -1.022963 7 N pz 199 -0.937971 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.607970D-01
MO Center= 1.8D-01, -6.6D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.199935 9 C s 159 -1.842525 7 N s
108 1.623131 5 C pz 101 -1.403354 5 C s
198 -1.389440 9 C py 132 1.267943 6 N s
276 1.270795 13 H s 199 0.984534 9 C pz
14 -0.948979 1 O s 161 0.841978 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568048D-01
MO Center= 8.7D-01, -6.4D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.011320 2 N s 252 -1.952753 11 N py
132 1.236320 6 N s 196 -1.201986 9 C s
198 1.150057 9 C py 108 -1.098906 5 C pz
14 -1.051854 1 O s 107 1.010250 5 C py
42 -0.999229 2 N px 68 -0.995623 3 O s
Vector 54 Occ=0.000000D+00 E=-1.528602D-01
MO Center= -2.0D-01, 3.1D-01, -9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.761391 5 C pz 196 3.150370 9 C s
41 -3.133936 2 N s 106 -2.861648 5 C px
159 -2.828851 7 N s 135 -1.517566 6 N pz
198 1.297751 9 C py 267 1.199018 12 H s
132 1.184004 6 N s 250 1.019426 11 N s
Vector 55 Occ=0.000000D+00 E=-1.481094D-01
MO Center= -6.0D-01, -2.9D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.748537 7 N s 41 4.324000 2 N s
132 -4.067496 6 N s 68 -2.619981 3 O s
44 2.135584 2 N pz 162 1.860620 7 N pz
135 1.421160 6 N pz 108 -1.381901 5 C pz
14 -1.352269 1 O s 85 -1.321991 4 H s
Vector 56 Occ=0.000000D+00 E=-1.290723D-01
MO Center= -6.1D-01, -8.2D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.261313 6 N s 105 2.078798 5 C s
107 1.842359 5 C py 44 1.333370 2 N pz
134 -1.232970 6 N py 159 -1.218850 7 N s
161 1.217892 7 N py 252 -1.093641 11 N py
199 -0.964606 9 C pz 276 -0.940717 13 H s
Vector 57 Occ=0.000000D+00 E=-1.254823D-01
MO Center= -4.0D-02, -8.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.406401 6 N s 159 -3.314523 7 N s
105 -2.873603 5 C s 161 1.856931 7 N py
107 1.836742 5 C py 176 -1.691664 8 H s
250 1.595462 11 N s 41 1.560305 2 N s
43 1.549034 2 N py 162 -1.440962 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152512D-01
MO Center= 5.2D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.192438 9 C s 267 -2.553919 12 H s
68 1.844269 3 O s 42 1.755290 2 N px
132 1.456837 6 N s 252 -1.326086 11 N py
159 -1.259373 7 N s 41 -1.243727 2 N s
199 0.991943 9 C pz 15 -0.977695 1 O px
Vector 59 Occ=0.000000D+00 E=-1.135179D-01
MO Center= -6.5D-01, 3.7D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.629276 11 N s 43 -2.403799 2 N py
14 -2.243419 1 O s 107 1.899011 5 C py
267 1.814800 12 H s 176 -1.678379 8 H s
160 1.377618 7 N px 42 1.299980 2 N px
161 1.272280 7 N py 105 -1.244219 5 C s
Vector 60 Occ=0.000000D+00 E=-1.090719D-01
MO Center= 2.8D-01, 5.5D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.916855 9 C s 108 6.578346 5 C pz
105 -6.418072 5 C s 199 4.401943 9 C pz
132 4.177241 6 N s 41 -4.070800 2 N s
159 -3.756933 7 N s 106 -3.231747 5 C px
107 -2.128314 5 C py 198 -2.104121 9 C py
Vector 61 Occ=0.000000D+00 E=-1.020882D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.600510 5 C s 159 6.763622 7 N s
132 -6.160418 6 N s 196 -6.084651 9 C s
108 -4.042113 5 C pz 199 -3.574989 9 C pz
176 -2.345917 8 H s 106 2.274412 5 C px
107 1.811220 5 C py 135 1.738966 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011066D-01
MO Center= -2.5D-02, -7.7D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.870632 9 C s 43 4.158743 2 N py
107 -4.159165 5 C py 14 3.237992 1 O s
41 -3.053868 2 N s 267 -2.554885 12 H s
132 -2.338920 6 N s 108 2.082254 5 C pz
134 2.053379 6 N py 42 -1.996088 2 N px
Vector 63 Occ=0.000000D+00 E=-9.240714D-02
MO Center= -3.3D-01, -7.9D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.979608 5 C s 196 -7.247797 9 C s
159 -4.572263 7 N s 132 3.531031 6 N s
135 -3.208653 6 N pz 250 -2.652353 11 N s
107 2.531823 5 C py 199 -2.307560 9 C pz
160 2.251882 7 N px 176 2.007795 8 H s
Vector 64 Occ=0.000000D+00 E=-8.445540D-02
MO Center= -1.3D-01, -7.6D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.976177 9 C s 108 6.681785 5 C pz
41 -5.803675 2 N s 105 -5.159897 5 C s
107 -5.099099 5 C py 44 -3.193014 2 N pz
159 -3.191052 7 N s 250 -3.044589 11 N s
68 3.029303 3 O s 199 2.981852 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.093396D-02
MO Center= 9.8D-02, -4.2D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.786278 5 C px 68 -2.889783 3 O s
14 2.792742 1 O s 42 -2.439668 2 N px
132 -2.377006 6 N s 43 2.128068 2 N py
133 -2.095936 6 N px 251 -2.030399 11 N px
108 1.677099 5 C pz 69 -1.190984 3 O px
Vector 66 Occ=0.000000D+00 E=-6.466949D-02
MO Center= -1.3D-01, -8.7D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.317874 7 N s 105 -5.199555 5 C s
41 4.926612 2 N s 43 -3.574573 2 N py
276 -2.138167 13 H s 44 -1.997156 2 N pz
14 -1.854553 1 O s 134 -1.860564 6 N py
16 -1.799727 1 O py 198 -1.757091 9 C py
Vector 67 Occ=0.000000D+00 E=-5.455459D-02
MO Center= 3.7D-01, 2.6D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.081029 7 N s 105 -7.842097 5 C s
132 -6.813103 6 N s 41 5.124127 2 N s
107 -3.683440 5 C py 250 3.611040 11 N s
43 3.006797 2 N py 162 2.751308 7 N pz
101 -2.478586 5 C s 135 2.170934 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.251119D-02
MO Center= -4.0D-03, -3.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.120282 9 C s 250 -5.336549 11 N s
41 -4.505073 2 N s 132 -4.310750 6 N s
159 2.573156 7 N s 108 2.464755 5 C pz
267 -2.084855 12 H s 106 -2.052496 5 C px
101 2.027535 5 C s 199 2.018403 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.870879D-02
MO Center= -6.9D-02, -8.4D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.026770 9 C s 107 2.630890 5 C py
42 2.588468 2 N px 105 -2.482028 5 C s
159 2.460845 7 N s 253 2.355385 11 N pz
132 -2.313756 6 N s 15 -1.991911 1 O px
43 -1.958172 2 N py 250 -1.959253 11 N s
Vector 70 Occ=0.000000D+00 E=-3.882453D-02
MO Center= -7.2D-02, -6.3D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.051196 2 N px 276 -2.874323 13 H s
15 -2.537716 1 O px 267 2.373308 12 H s
161 -2.322561 7 N py 198 2.314605 9 C py
43 -2.141082 2 N py 132 -2.068669 6 N s
162 1.699547 7 N pz 252 1.679609 11 N py
Vector 71 Occ=0.000000D+00 E=-3.680421D-02
MO Center= 3.4D-01, -1.1D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.143541 5 C s 196 -13.563525 9 C s
159 8.066067 7 N s 41 -7.215280 2 N s
108 -5.338449 5 C pz 253 -5.340627 11 N pz
251 3.350448 11 N px 198 3.238738 9 C py
199 -3.190152 9 C pz 134 -3.125525 6 N py
Vector 72 Occ=0.000000D+00 E=-2.966182D-02
MO Center= -2.9D-01, -9.8D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.722277 7 N s 132 9.137902 6 N s
250 6.360101 11 N s 41 -6.126121 2 N s
44 5.079694 2 N pz 14 3.601808 1 O s
135 -3.504388 6 N pz 43 2.521356 2 N py
105 2.421137 5 C s 106 -2.061625 5 C px
Vector 73 Occ=0.000000D+00 E=-2.061089D-02
MO Center= 1.2D-01, 1.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.395035 2 N s 105 -5.724253 5 C s
107 5.435265 5 C py 132 -5.304868 6 N s
108 -5.194920 5 C pz 252 -4.394172 11 N py
198 4.146457 9 C py 159 -3.531869 7 N s
44 -3.462467 2 N pz 266 -2.833111 12 H s
Vector 74 Occ=0.000000D+00 E=-1.552965D-02
MO Center= -7.7D-01, -2.3D-01, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.092290 2 N s 250 -9.561040 11 N s
108 -8.933441 5 C pz 196 -7.912615 9 C s
132 -6.627024 6 N s 105 6.179015 5 C s
159 6.135824 7 N s 106 5.418408 5 C px
135 4.512883 6 N pz 162 3.632466 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.492141D-03
MO Center= 2.0D-01, 3.6D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.510900 11 N s 132 -9.978292 6 N s
108 6.739477 5 C pz 105 -6.358769 5 C s
162 5.311885 7 N pz 196 4.820766 9 C s
198 4.326681 9 C py 159 3.904069 7 N s
161 -3.862215 7 N py 41 -3.701835 2 N s
Vector 76 Occ=0.000000D+00 E= 1.171689D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.693044 2 N py 107 -8.108363 5 C py
14 7.981095 1 O s 159 7.228435 7 N s
42 -6.568420 2 N px 68 -6.545868 3 O s
250 -5.187657 11 N s 44 4.464040 2 N pz
106 3.948903 5 C px 196 3.188824 9 C s
Vector 77 Occ=0.000000D+00 E= 1.733077D-02
MO Center= -1.8D-01, 3.3D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.203895 2 N s 132 -10.206340 6 N s
107 5.491204 5 C py 196 -5.171744 9 C s
105 4.688668 5 C s 159 4.239603 7 N s
84 -4.202325 4 H s 71 3.754595 3 O pz
133 -2.026690 6 N px 134 1.910871 6 N py
Vector 78 Occ=0.000000D+00 E= 2.995770D-02
MO Center= -8.6D-02, 5.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.331062 6 N s 196 22.243109 9 C s
159 -21.318297 7 N s 41 -16.858099 2 N s
108 16.684369 5 C pz 105 -16.036580 5 C s
107 -7.841280 5 C py 135 -7.302214 6 N pz
106 -6.241106 5 C px 250 4.930010 11 N s
Vector 79 Occ=0.000000D+00 E= 3.634998D-02
MO Center= 7.6D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.560655 7 N s 132 8.083238 6 N s
106 -3.751026 5 C px 197 2.554125 9 C px
41 -2.533227 2 N s 224 -2.193492 10 O px
162 -2.152001 7 N pz 199 2.156388 9 C pz
135 -1.836543 6 N pz 68 1.815775 3 O s
Vector 80 Occ=0.000000D+00 E= 4.131780D-02
MO Center= 8.5D-02, 3.8D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.386316 6 N py 43 4.967935 2 N py
266 4.680608 12 H s 252 4.456941 11 N py
250 -3.162477 11 N s 107 -3.127424 5 C py
14 2.922778 1 O s 105 2.814586 5 C s
192 -2.442900 9 C s 161 -2.363170 7 N py
Vector 81 Occ=0.000000D+00 E= 5.633493D-02
MO Center= -1.7D-03, -2.7D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.034193 7 N s 132 30.138120 6 N s
41 22.499592 2 N s 108 -9.306581 5 C pz
196 -9.011797 9 C s 135 -8.918050 6 N pz
162 -8.351150 7 N pz 14 -7.983459 1 O s
68 -6.151488 3 O s 44 5.830432 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.537193D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.325113 2 N s 223 -7.669973 10 O s
134 4.939868 6 N py 196 -4.911506 9 C s
105 4.798464 5 C s 162 -4.684611 7 N pz
43 4.463689 2 N py 68 -3.832667 3 O s
160 3.508967 7 N px 108 -3.449338 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.271568D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.693587 7 N s 132 -19.555286 6 N s
161 -14.083476 7 N py 250 -10.503845 11 N s
252 -8.431913 11 N py 43 6.380770 2 N py
162 5.453903 7 N pz 44 -5.027790 2 N pz
175 4.856416 8 H s 107 -4.611220 5 C py
Vector 84 Occ=0.000000D+00 E= 8.806801D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.244654 7 N s 132 41.848676 6 N s
105 -22.809169 5 C s 196 21.382250 9 C s
135 -12.379487 6 N pz 162 -11.680039 7 N pz
199 10.388235 9 C pz 108 8.428816 5 C pz
134 7.898806 6 N py 160 6.978090 7 N px
Vector 85 Occ=0.000000D+00 E= 8.910552D-02
MO Center= 5.3D-01, 2.1D-01, -5.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -27.482971 7 N s 196 -25.684436 9 C s
105 25.262112 5 C s 132 19.749222 6 N s
108 -13.449985 5 C pz 14 11.086301 1 O s
135 -10.261679 6 N pz 134 9.424269 6 N py
42 -8.785032 2 N px 106 8.758417 5 C px
Vector 86 Occ=0.000000D+00 E= 9.410096D-02
MO Center= 5.6D-01, 7.3D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.546900 7 N s 252 -6.308450 11 N py
105 5.267748 5 C s 266 -4.924599 12 H s
198 -4.316533 9 C py 196 -3.782957 9 C s
107 3.260991 5 C py 132 -3.197227 6 N s
250 -3.126321 11 N s 14 3.026838 1 O s
Vector 87 Occ=0.000000D+00 E= 1.143672D-01
MO Center= 2.1D-01, 3.0D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.830417 7 N s 132 -9.627887 6 N s
68 -5.123141 3 O s 135 3.117558 6 N pz
196 -3.125605 9 C s 162 2.752844 7 N pz
44 2.728204 2 N pz 105 2.729298 5 C s
134 -2.145364 6 N py 108 -1.872804 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.197101D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.289014 2 N s 159 20.061703 7 N s
132 -19.543554 6 N s 68 -15.196317 3 O s
196 -15.133649 9 C s 14 -14.097845 1 O s
108 -10.966010 5 C pz 105 8.965846 5 C s
44 8.022077 2 N pz 107 7.307060 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538546D-01
MO Center= 4.5D-02, -2.4D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.939721 1 O s 159 -9.966809 7 N s
196 9.080713 9 C s 68 -8.430971 3 O s
132 7.193335 6 N s 43 6.870480 2 N py
105 -6.451531 5 C s 223 -6.388987 10 O s
42 -4.714097 2 N px 108 4.660382 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.717353D-01
MO Center= -3.2D-01, -8.8D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.909544 7 N s 132 -38.483843 6 N s
68 -15.300243 3 O s 135 12.731593 6 N pz
196 -12.130567 9 C s 14 11.147060 1 O s
105 9.336784 5 C s 162 8.894090 7 N pz
43 8.568166 2 N py 108 -6.319998 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.058108D-01
MO Center= -6.0D-01, -1.0D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.506199 7 N s 132 11.922264 6 N s
14 -6.212477 1 O s 43 -5.821020 2 N py
68 5.414679 3 O s 42 4.363528 2 N px
135 -4.061552 6 N pz 276 -3.505151 13 H s
162 -3.215512 7 N pz 84 2.976298 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157375D-01
MO Center= -5.1D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.356314 7 N s 41 12.102044 2 N s
132 -11.378283 6 N s 14 -6.771794 1 O s
196 -6.730999 9 C s 43 -6.475774 2 N py
108 -5.765787 5 C pz 135 5.580282 6 N pz
44 5.117882 2 N pz 134 -5.078633 6 N py
Vector 93 Occ=0.000000D+00 E= 2.418971D-01
MO Center= -1.2D-01, -4.0D-02, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.505642 6 N s 159 -16.945013 7 N s
68 11.472600 3 O s 14 -8.318423 1 O s
41 -7.128419 2 N s 42 6.989522 2 N px
196 6.527376 9 C s 43 -6.297318 2 N py
105 -6.212481 5 C s 108 5.973121 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.502097D-01
MO Center= 8.7D-02, -7.1D-01, -8.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.451765 11 N s 105 -7.335835 5 C s
14 5.956543 1 O s 252 -5.817858 11 N py
196 5.733943 9 C s 266 -5.578555 12 H s
159 -5.218296 7 N s 253 4.873446 11 N pz
103 4.798237 5 C py 43 4.220811 2 N py
Vector 95 Occ=0.000000D+00 E= 2.690754D-01
MO Center= 1.1D-01, 5.5D-01, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.118584 6 N s 159 -10.867547 7 N s
250 8.061112 11 N s 14 6.040447 1 O s
135 -5.921575 6 N pz 42 -4.980791 2 N px
41 -4.913872 2 N s 175 -4.405031 8 H s
44 4.040885 2 N pz 162 -3.848436 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.736385D-01
MO Center= 4.2D-01, 1.8D-01, -7.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.178157 6 N s 276 -2.788977 13 H s
196 2.753270 9 C s 84 -2.642627 4 H s
108 2.600724 5 C pz 101 2.569699 5 C s
175 -2.519957 8 H s 253 2.391203 11 N pz
161 2.327710 7 N py 42 -2.185423 2 N px
Vector 97 Occ=0.000000D+00 E= 2.759772D-01
MO Center= -1.0D-01, 8.5D-02, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.858107 3 O s 250 -3.959241 11 N s
14 -3.524612 1 O s 42 2.920353 2 N px
43 -2.913279 2 N py 101 2.809667 5 C s
159 -2.383067 7 N s 266 2.293242 12 H s
196 2.041786 9 C s 132 1.438427 6 N s
Vector 98 Occ=0.000000D+00 E= 2.857078D-01
MO Center= 3.9D-01, 4.7D-01, -7.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.278424 11 N s 161 -7.615115 7 N py
175 7.397730 8 H s 266 -6.424757 12 H s
105 -6.005163 5 C s 159 -5.556472 7 N s
14 -3.673067 1 O s 104 3.591624 5 C pz
108 3.456998 5 C pz 246 3.396893 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001133D-01
MO Center= 3.8D-01, -1.6D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.533513 1 O s 43 4.889966 2 N py
42 -4.836718 2 N px 68 -4.832195 3 O s
105 4.543718 5 C s 196 -3.768353 9 C s
44 2.640596 2 N pz 175 -2.616166 8 H s
161 2.174931 7 N py 106 2.163997 5 C px
Vector 100 Occ=0.000000D+00 E= 3.171968D-01
MO Center= 1.6D-01, 9.5D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.634329 2 N s 101 -6.068970 5 C s
104 -5.538031 5 C pz 266 -4.614949 12 H s
159 -4.211008 7 N s 108 -4.141549 5 C pz
252 -4.060247 11 N py 37 3.843040 2 N s
192 3.730738 9 C s 251 3.469707 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293994D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.498597 7 N s 105 -8.258371 5 C s
132 -5.997864 6 N s 196 5.553513 9 C s
135 4.894326 6 N pz 250 -4.484265 11 N s
134 -3.560475 6 N py 107 -3.408684 5 C py
198 -2.901539 9 C py 128 2.412371 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393137D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.561244 2 N s 162 1.459279 7 N pz
159 1.433979 7 N s 134 -1.033401 6 N py
160 0.961620 7 N px 266 -0.947547 12 H s
252 -0.885661 11 N py 84 -0.836453 4 H s
101 -0.732085 5 C s 128 0.732110 6 N s
Vector 103 Occ=0.000000D+00 E= 3.548083D-01
MO Center= 3.4D-02, 7.0D-02, -3.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.478363 5 C s 250 6.720725 11 N s
159 -6.605243 7 N s 194 5.406557 9 C py
132 3.570148 6 N s 103 -3.173210 5 C py
68 -3.124196 3 O s 249 -2.937712 11 N pz
108 2.881857 5 C pz 37 -2.857904 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664531D-01
MO Center= -2.1D-01, -2.8D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.678098 1 O s 43 5.617586 2 N py
250 5.547390 11 N s 41 -4.740576 2 N s
132 -3.431021 6 N s 195 -3.345423 9 C pz
105 -3.128761 5 C s 107 -3.093952 5 C py
159 3.067757 7 N s 252 2.911683 11 N py
Vector 105 Occ=0.000000D+00 E= 3.750304D-01
MO Center= 1.1D-02, 1.8D-01, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.987785 2 N s 196 -8.056599 9 C s
14 -6.906849 1 O s 68 -6.561738 3 O s
104 5.449759 5 C pz 105 5.010703 5 C s
192 4.652694 9 C s 108 -3.997385 5 C pz
102 -3.268700 5 C px 43 -3.153145 2 N py
Vector 106 Occ=0.000000D+00 E= 3.810604D-01
MO Center= -1.3D-01, 4.4D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.547417 5 C s 105 5.226264 5 C s
68 -3.994943 3 O s 103 -3.807674 5 C py
250 -3.690654 11 N s 44 3.116521 2 N pz
107 -2.956687 5 C py 162 2.938188 7 N pz
128 2.783661 6 N s 253 -2.737276 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.163606D-01
MO Center= 6.9D-02, -7.1D-02, -3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 17.992206 5 C s 196 -13.093907 9 C s
101 11.020168 5 C s 108 -9.733573 5 C pz
250 -7.848301 11 N s 132 -7.249209 6 N s
44 5.841056 2 N pz 223 5.813131 10 O s
14 5.283376 1 O s 106 5.061927 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205310D-01
MO Center= 1.2D-01, 2.1D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.423938 2 N s 105 -2.845916 5 C s
250 -2.728973 11 N s 161 -2.509117 7 N py
104 -2.492504 5 C pz 252 -2.396209 11 N py
175 2.238954 8 H s 155 2.147771 7 N s
160 2.074373 7 N px 128 -1.898932 6 N s
Vector 109 Occ=0.000000D+00 E= 4.347317D-01
MO Center= -1.1D-01, 2.5D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.707066 2 N s 252 -7.161223 11 N py
161 -6.568291 7 N py 101 5.655284 5 C s
134 5.594918 6 N py 159 -5.530954 7 N s
175 5.076932 8 H s 250 -4.977841 11 N s
128 -4.845402 6 N s 68 -4.768520 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494517D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.930688 2 N py 41 4.897725 2 N s
159 -4.688036 7 N s 135 -3.788142 6 N pz
42 -3.178858 2 N px 101 -3.131576 5 C s
134 2.936272 6 N py 68 -2.913262 3 O s
132 2.751127 6 N s 192 -2.592276 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593025D-01
MO Center= -1.7D-01, -1.1D-03, 7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.424375 9 C s 223 -6.276458 10 O s
192 5.892008 9 C s 43 -4.411607 2 N py
105 -4.414851 5 C s 68 4.119232 3 O s
101 4.049048 5 C s 132 -3.879455 6 N s
108 3.832013 5 C pz 195 -3.666441 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810317D-01
MO Center= 3.3D-01, -3.6D-01, -4.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.052121 9 C s 196 6.345971 9 C s
223 -6.320824 10 O s 250 -6.065913 11 N s
101 5.745636 5 C s 252 -3.647291 11 N py
103 3.598991 5 C py 219 -3.522641 10 O s
248 -3.009866 11 N py 195 -2.911907 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.854000D-01
MO Center= -5.3D-02, 1.0D-02, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.640108 2 N px 250 -1.559103 11 N s
10 -1.394132 1 O s 253 1.301414 11 N pz
252 -1.264776 11 N py 134 1.230898 6 N py
156 1.147779 7 N px 129 -1.118044 6 N px
161 -1.106891 7 N py 101 1.093943 5 C s
Vector 114 Occ=0.000000D+00 E= 4.924059D-01
MO Center= 1.2D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.360161 6 N s 159 -19.987868 7 N s
41 -11.986146 2 N s 196 8.281486 9 C s
135 -8.232333 6 N pz 108 5.766218 5 C pz
103 -5.711810 5 C py 162 -5.087119 7 N pz
105 -3.976273 5 C s 133 3.883138 6 N px
Vector 115 Occ=0.000000D+00 E= 5.092129D-01
MO Center= -7.0D-01, -2.9D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.578999 7 N s 132 -12.319327 6 N s
105 7.825617 5 C s 196 -5.066185 9 C s
41 -4.924068 2 N s 101 4.763521 5 C s
135 3.523556 6 N pz 161 -3.328915 7 N py
128 -3.250596 6 N s 68 -2.973456 3 O s
Vector 116 Occ=0.000000D+00 E= 5.197625D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.912093 6 N s 159 -17.443633 7 N s
223 -7.490307 10 O s 162 -5.964732 7 N pz
135 -5.193819 6 N pz 250 4.997037 11 N s
195 -4.782812 9 C pz 105 -4.728710 5 C s
134 4.184626 6 N py 41 4.099104 2 N s
Vector 117 Occ=0.000000D+00 E= 5.327556D-01
MO Center= 3.6D-01, 5.2D-02, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.358878 7 N s 132 -11.037281 6 N s
192 -8.361441 9 C s 41 -7.333493 2 N s
196 -7.238548 9 C s 250 6.925682 11 N s
105 4.100455 5 C s 161 -3.933302 7 N py
157 -3.847563 7 N py 195 -3.167336 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.501215D-01
MO Center= 2.7D-01, 2.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.007880 7 N s 132 -5.221466 6 N s
196 -2.344305 9 C s 192 -2.234925 9 C s
223 1.770933 10 O s 162 1.689111 7 N pz
135 1.656121 6 N pz 134 -1.422545 6 N py
102 -1.294517 5 C px 67 1.159480 3 O pz
Vector 119 Occ=0.000000D+00 E= 5.631031D-01
MO Center= -5.4D-02, -1.5D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.117502 7 N s 132 -3.485958 6 N s
196 -2.317479 9 C s 194 -2.171942 9 C py
248 1.575155 11 N py 249 1.415790 11 N pz
101 -1.400568 5 C s 67 1.379921 3 O pz
192 -1.382135 9 C s 108 -1.365661 5 C pz
Vector 120 Occ=0.000000D+00 E= 5.905171D-01
MO Center= 4.9D-02, -1.4D-02, 9.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.691618 7 N s 132 -11.967529 6 N s
41 -9.150455 2 N s 250 5.747279 11 N s
155 -5.454315 7 N s 162 3.856759 7 N pz
246 -3.444189 11 N s 68 3.327607 3 O s
108 3.197865 5 C pz 130 3.206977 6 N py
Vector 121 Occ=0.000000D+00 E= 5.979457D-01
MO Center= -7.0D-01, -6.4D-01, 1.1D+00, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.440107 7 N s 37 -3.047536 2 N s
132 -2.513283 6 N s 196 -2.472168 9 C s
101 2.190353 5 C s 68 -2.047114 3 O s
108 -1.611853 5 C pz 103 -1.570396 5 C py
71 -1.525515 3 O pz 106 1.470936 5 C px
Vector 122 Occ=0.000000D+00 E= 6.266949D-01
MO Center= 9.3D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.499569 6 N s 159 -5.961716 7 N s
43 5.683098 2 N py 104 -5.332463 5 C pz
105 -5.003950 5 C s 14 4.907240 1 O s
196 4.845037 9 C s 250 -4.495370 11 N s
101 -3.940920 5 C s 252 -3.643418 11 N py
Vector 123 Occ=0.000000D+00 E= 6.421808D-01
MO Center= 7.0D-02, 2.3D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.535586 6 N s 161 -4.824987 7 N py
250 -4.745766 11 N s 155 -4.268013 7 N s
252 -4.164903 11 N py 175 3.621819 8 H s
266 -3.038592 12 H s 64 -2.744371 3 O s
68 -2.731125 3 O s 103 -2.508182 5 C py
Vector 124 Occ=0.000000D+00 E= 6.492275D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.580711 6 N s 159 -19.218032 7 N s
196 10.156265 9 C s 105 -8.689968 5 C s
192 6.156139 9 C s 246 -5.010683 11 N s
103 -4.492013 5 C py 108 4.350753 5 C pz
162 -4.255598 7 N pz 135 -4.072503 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805183D-01
MO Center= -3.5D-01, -6.9D-01, 7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.874768 2 N s 132 -4.319627 6 N s
68 3.940488 3 O s 107 3.200339 5 C py
103 3.153575 5 C py 38 2.702470 2 N px
67 -2.611915 3 O pz 14 -2.420011 1 O s
192 -2.415972 9 C s 155 2.397515 7 N s
Vector 126 Occ=0.000000D+00 E= 6.904539D-01
MO Center= 4.7D-01, 8.0D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.557069 11 N s 196 -3.383611 9 C s
195 -3.341110 9 C pz 155 3.084724 7 N s
14 2.537189 1 O s 105 2.539784 5 C s
252 2.547723 11 N py 246 2.403705 11 N s
192 -2.348662 9 C s 132 -2.248558 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968968D-01
MO Center= -1.7D-01, -2.9D-01, 2.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.709348 1 O s 41 -5.851383 2 N s
132 4.784462 6 N s 195 -4.643765 9 C pz
223 -4.373733 10 O s 43 4.100950 2 N py
103 -3.951666 5 C py 101 -3.643938 5 C s
39 3.614315 2 N py 107 -3.569453 5 C py
Vector 128 Occ=0.000000D+00 E= 7.021390D-01
MO Center= 7.4D-02, -4.8D-01, 2.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.872340 5 C s 246 -6.759884 11 N s
159 5.934706 7 N s 196 5.225815 9 C s
105 -3.828097 5 C s 132 -3.807422 6 N s
41 -3.481904 2 N s 108 2.745270 5 C pz
40 2.659282 2 N pz 175 -2.207346 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170926D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.327379 7 N s 132 -12.543148 6 N s
196 -9.175865 9 C s 161 -6.970538 7 N py
105 6.436324 5 C s 101 5.953011 5 C s
41 4.940139 2 N s 250 -4.936094 11 N s
108 -4.902208 5 C pz 37 -4.294921 2 N s
Vector 130 Occ=0.000000D+00 E= 7.282795D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.721173 6 N s 41 5.141419 2 N s
108 -5.078257 5 C pz 159 -5.079694 7 N s
196 -4.663432 9 C s 192 -3.568081 9 C s
250 -3.462702 11 N s 68 -3.354830 3 O s
106 3.273612 5 C px 103 -3.058606 5 C py
Vector 131 Occ=0.000000D+00 E= 7.426225D-01
MO Center= -7.2D-02, -7.1D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.264594 1 O s 196 -5.668988 9 C s
68 -4.699346 3 O s 192 -4.356701 9 C s
105 3.777230 5 C s 39 3.610005 2 N py
43 3.512861 2 N py 108 -3.025242 5 C pz
250 2.977220 11 N s 132 -2.916007 6 N s
Vector 132 Occ=0.000000D+00 E= 7.705989D-01
MO Center= -3.6D-01, -2.4D-01, 7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.542324 7 N s 132 -11.104496 6 N s
101 6.478010 5 C s 135 5.606335 6 N pz
134 -4.349476 6 N py 162 3.662937 7 N pz
68 -3.328334 3 O s 38 -3.155124 2 N px
246 -2.946634 11 N s 196 2.487182 9 C s
Vector 133 Occ=0.000000D+00 E= 7.865791D-01
MO Center= 1.8D-01, -6.2D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.369590 6 N s 159 -11.826166 7 N s
192 5.235330 9 C s 101 -4.611161 5 C s
68 4.368240 3 O s 14 -4.230634 1 O s
135 -3.623788 6 N pz 43 -3.039795 2 N py
38 2.660793 2 N px 162 -2.600429 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.961825D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.354501 6 N s 159 -10.605378 7 N s
101 6.267227 5 C s 246 -4.972917 11 N s
44 4.618724 2 N pz 68 -4.366788 3 O s
161 4.366336 7 N py 43 -2.890871 2 N py
155 2.768972 7 N s 42 -2.748728 2 N px
Vector 135 Occ=0.000000D+00 E= 8.124440D-01
MO Center= 8.4D-01, 4.6D-01, -1.7D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.287821 3 O s 132 3.616934 6 N s
159 -3.302474 7 N s 42 2.669914 2 N px
41 -2.378707 2 N s 44 -2.002897 2 N pz
192 2.004825 9 C s 220 1.929486 10 O px
106 -1.717193 5 C px 250 -1.570622 11 N s
Vector 136 Occ=0.000000D+00 E= 8.153648D-01
MO Center= 1.7D-01, -6.1D-02, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.832030 1 O s 37 -5.527836 2 N s
132 5.077878 6 N s 159 -4.822947 7 N s
41 -4.633376 2 N s 192 -2.643196 9 C s
43 2.488635 2 N py 101 2.379384 5 C s
10 2.292877 1 O s 39 2.155864 2 N py
Vector 137 Occ=0.000000D+00 E= 8.234952D-01
MO Center= 1.2D+00, 5.9D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.168391 9 C s 105 8.568275 5 C s
196 -7.058344 9 C s 159 6.223341 7 N s
223 -6.036314 10 O s 132 -5.756475 6 N s
219 -5.113364 10 O s 199 -4.495231 9 C pz
104 -4.389597 5 C pz 108 -4.410665 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.448196D-01
MO Center= 7.9D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.134095 5 C s 246 -3.559845 11 N s
196 -3.162180 9 C s 101 2.982444 5 C s
198 2.787957 9 C py 103 -2.402925 5 C py
192 2.192167 9 C s 108 -2.122403 5 C pz
132 -2.122911 6 N s 221 1.922437 10 O py
Vector 139 Occ=0.000000D+00 E= 8.606571D-01
MO Center= 2.0D-01, 5.8D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.428498 7 N s 132 -2.230334 6 N s
105 -1.986424 5 C s 196 1.819028 9 C s
14 -1.715811 1 O s 37 1.525410 2 N s
134 -1.413799 6 N py 135 1.321960 6 N pz
43 -1.215005 2 N py 102 -1.116666 5 C px
Vector 140 Occ=0.000000D+00 E= 9.001235D-01
MO Center= 1.1D-01, 7.1D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.533470 6 N s 159 -12.132033 7 N s
105 -6.825341 5 C s 196 6.456163 9 C s
155 6.388693 7 N s 128 -5.924724 6 N s
103 5.825371 5 C py 250 5.701739 11 N s
41 -4.908597 2 N s 108 4.711082 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.087024D-01
MO Center= -1.7D-01, -4.4D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.421548 7 N s 132 9.718055 6 N s
101 5.927244 5 C s 68 4.068176 3 O s
246 -3.719024 11 N s 135 -3.196793 6 N pz
37 -2.934173 2 N s 162 -2.310831 7 N pz
67 -2.148880 3 O pz 43 -2.082276 2 N py
Vector 142 Occ=0.000000D+00 E= 9.352329D-01
MO Center= -1.6D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.493461 5 C s 192 -5.964022 9 C s
104 -5.319071 5 C pz 249 -5.220178 11 N pz
128 -4.944711 6 N s 196 3.859497 9 C s
155 3.715404 7 N s 195 -3.577578 9 C pz
37 3.397990 2 N s 247 3.298437 11 N px
Vector 143 Occ=0.000000D+00 E= 9.589926D-01
MO Center= -2.5D-01, -6.3D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.653343 7 N s 37 -5.715435 2 N s
104 5.342126 5 C pz 132 -5.008674 6 N s
246 4.687937 11 N s 250 4.416445 11 N s
196 -4.301324 9 C s 105 3.773511 5 C s
192 -3.179215 9 C s 41 -3.127567 2 N s
Vector 144 Occ=0.000000D+00 E= 9.882782D-01
MO Center= -1.9D-01, -7.1D-01, 6.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.493332 7 N s 132 -5.494657 6 N s
192 -4.363469 9 C s 246 4.232201 11 N s
101 4.040886 5 C s 128 -3.188375 6 N s
250 2.885204 11 N s 155 2.363620 7 N s
37 -2.210897 2 N s 104 2.050229 5 C pz
Vector 145 Occ=0.000000D+00 E= 1.004528D+00
MO Center= 1.2D-02, -2.3D-01, 2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.543417 9 C s 101 8.346217 5 C s
159 7.504060 7 N s 132 -6.712508 6 N s
249 -5.934766 11 N pz 128 3.469193 6 N s
103 -3.421486 5 C py 41 -3.111950 2 N s
105 3.114887 5 C s 68 2.698482 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021596D+00
MO Center= 9.4D-02, 2.6D-01, -3.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.834391 7 N s 132 -6.147755 6 N s
128 5.937398 6 N s 194 -4.414875 9 C py
158 -4.367788 7 N pz 161 -4.161738 7 N py
156 2.899882 7 N px 252 -2.892148 11 N py
155 -2.876410 7 N s 192 -2.889227 9 C s
Vector 147 Occ=0.000000D+00 E= 1.036578D+00
MO Center= 1.8D-01, 1.5D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.994907 7 N s 192 -2.524479 9 C s
175 -2.009840 8 H s 101 1.839250 5 C s
252 1.739735 11 N py 266 1.702800 12 H s
132 -1.688037 6 N s 161 1.582558 7 N py
68 -1.574350 3 O s 42 -1.557103 2 N px
Vector 148 Occ=0.000000D+00 E= 1.054413D+00
MO Center= 2.2D-01, 7.4D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.320526 6 N s 158 -5.471525 7 N pz
192 -4.071342 9 C s 41 -4.002567 2 N s
156 3.483571 7 N px 159 3.246042 7 N s
266 3.112270 12 H s 68 2.964563 3 O s
194 -2.921022 9 C py 252 2.779529 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074459D+00
MO Center= 2.7D-01, -3.6D-01, -3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.011692 11 N s 246 5.959900 11 N s
194 4.766116 9 C py 266 -3.879931 12 H s
101 3.212340 5 C s 192 -2.767168 9 C s
253 -2.774298 11 N pz 175 2.566191 8 H s
41 -2.490295 2 N s 37 -2.291722 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083707D+00
MO Center= 9.6D-02, 1.4D-01, -8.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.142963 5 C s 159 4.848774 7 N s
155 3.819929 7 N s 246 -3.606738 11 N s
128 -3.404013 6 N s 250 -3.260484 11 N s
132 -3.012157 6 N s 175 -2.507730 8 H s
249 -2.480081 11 N pz 266 2.465601 12 H s
Vector 151 Occ=0.000000D+00 E= 1.129484D+00
MO Center= -2.1D-01, -3.3D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.850953 9 C s 41 4.010440 2 N s
248 -3.978877 11 N py 68 -3.400020 3 O s
103 3.406741 5 C py 155 3.380725 7 N s
249 2.983142 11 N pz 194 -2.801789 9 C py
39 -2.768405 2 N py 101 -2.572847 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169758D+00
MO Center= 2.2D-01, 5.4D-01, -5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.427786 6 N s 41 -5.219420 2 N s
159 -5.016376 7 N s 14 4.694656 1 O s
101 3.941565 5 C s 175 -3.638137 8 H s
103 -3.134184 5 C py 43 2.765379 2 N py
219 -2.768339 10 O s 249 -2.778153 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.179078D+00
MO Center= 1.7D-01, 5.8D-01, -4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.382846 2 N s 132 2.188566 6 N s
68 -1.772641 3 O s 14 -1.674613 1 O s
44 1.563160 2 N pz 159 -1.432681 7 N s
175 -1.213426 8 H s 249 -1.219130 11 N pz
266 -1.177819 12 H s 219 -1.153288 10 O s
Vector 154 Occ=0.000000D+00 E= 1.232065D+00
MO Center= -4.1D-01, -1.5D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.433227 3 O s 41 -7.249311 2 N s
132 4.703812 6 N s 159 -3.672285 7 N s
64 -3.186141 3 O s 42 3.138801 2 N px
248 -2.996637 11 N py 250 -2.974785 11 N s
194 -2.667081 9 C py 44 -2.401335 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242444D+00
MO Center= -6.1D-02, -4.4D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.791353 2 N s 14 -9.287884 1 O s
68 -3.631558 3 O s 10 3.486632 1 O s
132 -3.388377 6 N s 159 3.118027 7 N s
43 -3.055832 2 N py 108 -2.793832 5 C pz
196 -2.503859 9 C s 64 2.461936 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266713D+00
MO Center= 2.7D-01, 3.9D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.733385 2 N s 14 -3.921833 1 O s
159 3.269306 7 N s 157 -3.215808 7 N py
161 -3.179486 7 N py 250 -3.186687 11 N s
196 -3.052379 9 C s 192 -3.034362 9 C s
132 -2.942264 6 N s 10 2.790233 1 O s
Vector 157 Occ=0.000000D+00 E= 1.279315D+00
MO Center= -3.7D-02, -2.6D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.463635 1 O s 192 -7.349525 9 C s
43 6.771057 2 N py 68 -5.899251 3 O s
41 -5.409190 2 N s 101 -4.940491 5 C s
155 4.175940 7 N s 42 -4.045436 2 N px
157 -3.540764 7 N py 248 3.356002 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308771D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.821057 9 C s 159 5.672666 7 N s
105 4.917801 5 C s 132 -4.583690 6 N s
175 -3.663767 8 H s 157 3.358013 7 N py
161 3.293004 7 N py 103 2.929786 5 C py
135 2.940240 6 N pz 195 2.876681 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.316775D+00
MO Center= -1.1D-01, -5.7D-01, 3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.104827 9 C s 68 -4.612946 3 O s
246 -4.351755 11 N s 41 3.818725 2 N s
37 3.550099 2 N s 248 -3.144233 11 N py
219 -3.057236 10 O s 250 -2.252280 11 N s
252 -1.972500 11 N py 43 1.713197 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324366D+00
MO Center= -3.9D-01, -3.9D-01, 6.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.278885 2 N s 68 -7.343784 3 O s
132 -4.178621 6 N s 192 4.162739 9 C s
159 3.695230 7 N s 219 -3.275902 10 O s
104 -2.823667 5 C pz 64 2.510923 3 O s
108 -2.500653 5 C pz 252 -2.292943 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358943D+00
MO Center= 1.2D-01, 1.4D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.764087 2 N s 101 -7.266151 5 C s
192 6.958054 9 C s 104 -5.630683 5 C pz
103 5.177746 5 C py 219 -5.180806 10 O s
40 -4.587179 2 N pz 41 3.571366 2 N s
105 -3.309789 5 C s 195 -2.851365 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366242D+00
MO Center= -1.4D-01, -5.2D-01, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.566071 2 N s 101 -8.297016 5 C s
104 -8.279220 5 C pz 68 5.501458 3 O s
105 -5.037974 5 C s 39 4.989587 2 N py
102 4.428897 5 C px 196 4.287506 9 C s
40 -3.861087 2 N pz 159 -3.805598 7 N s
Vector 163 Occ=0.000000D+00 E= 1.393388D+00
MO Center= 3.1D-01, 1.6D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.459315 6 N s 68 6.947659 3 O s
219 -6.766716 10 O s 14 -6.432986 1 O s
159 -6.216311 7 N s 195 -5.827602 9 C pz
43 -5.348696 2 N py 192 5.369931 9 C s
128 -5.022735 6 N s 223 -4.580364 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395350D+00
MO Center= 2.7D-02, 2.0D-02, -7.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.371982 5 C s 128 -5.224271 6 N s
14 4.532695 1 O s 68 -4.348940 3 O s
246 -3.294730 11 N s 248 -3.280313 11 N py
105 3.141318 5 C s 43 2.945501 2 N py
266 -2.952071 12 H s 42 -2.910351 2 N px
Vector 165 Occ=0.000000D+00 E= 1.444558D+00
MO Center= -2.7D-01, -6.5D-01, 7.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.285084 5 C s 246 -5.664542 11 N s
103 -4.662782 5 C py 40 3.622190 2 N pz
249 -3.576961 11 N pz 37 -3.292207 2 N s
38 -3.150790 2 N px 250 -3.126654 11 N s
102 2.736127 5 C px 104 -2.504194 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476714D+00
MO Center= -2.7D-01, -4.5D-02, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.334747 5 C s 128 -7.542770 6 N s
37 -5.546372 2 N s 155 4.002915 7 N s
41 -2.863190 2 N s 132 -2.810120 6 N s
131 2.753423 6 N pz 40 2.047397 2 N pz
252 -2.026735 11 N py 161 -1.960643 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504198D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.557872 6 N s 101 -5.506300 5 C s
155 -4.361929 7 N s 105 -3.394965 5 C s
196 3.194985 9 C s 246 -3.045291 11 N s
37 2.937129 2 N s 132 2.605430 6 N s
41 -2.529551 2 N s 219 -2.509888 10 O s
Vector 168 Occ=0.000000D+00 E= 1.542434D+00
MO Center= 1.8D-01, -2.3D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.140247 5 C s 37 6.761633 2 N s
41 5.632724 2 N s 265 -4.270907 12 H s
246 4.189169 11 N s 250 -3.781395 11 N s
155 3.714508 7 N s 159 -3.430814 7 N s
195 3.240483 9 C pz 248 -3.226227 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603655D+00
MO Center= -1.2D-01, 1.0D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.271808 5 C s 246 -7.897451 11 N s
192 6.660130 9 C s 132 -5.217367 6 N s
159 4.742472 7 N s 128 -4.687897 6 N s
103 3.282719 5 C py 248 -3.169762 11 N py
130 3.130708 6 N py 250 -2.796079 11 N s
Vector 170 Occ=0.000000D+00 E= 1.619756D+00
MO Center= -3.5D-01, -3.7D-01, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.947920 6 N s 128 5.678914 6 N s
103 -4.661941 5 C py 159 -4.568268 7 N s
246 -4.469040 11 N s 130 -2.777711 6 N py
192 2.780582 9 C s 37 -2.703255 2 N s
195 2.547434 9 C pz 14 -2.200898 1 O s
Vector 171 Occ=0.000000D+00 E= 1.628387D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.572859 7 N s 192 -11.161504 9 C s
246 10.537970 11 N s 128 -7.495685 6 N s
195 -6.650786 9 C pz 132 -5.636034 6 N s
103 5.058274 5 C py 250 4.713596 11 N s
101 -3.971376 5 C s 193 3.852452 9 C px
Vector 172 Occ=0.000000D+00 E= 1.659776D+00
MO Center= 2.0D-01, -2.2D-01, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.559198 11 N s 159 7.012027 7 N s
132 -6.685218 6 N s 155 -4.367730 7 N s
192 -4.182009 9 C s 101 -3.541234 5 C s
105 -3.144085 5 C s 161 -2.935930 7 N py
265 -2.673150 12 H s 162 2.521233 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694753D+00
MO Center= -2.8D-01, 3.0D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.374144 7 N s 132 -15.443254 6 N s
155 -12.075178 7 N s 128 10.957308 6 N s
196 -5.544619 9 C s 135 5.467273 6 N pz
246 5.477026 11 N s 131 -5.002481 6 N pz
158 -4.525271 7 N pz 162 4.247166 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738585D+00
MO Center= -1.6D-01, 6.1D-01, 3.1D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.739330 11 N s 174 4.167577 8 H s
155 -3.236024 7 N s 195 -3.194836 9 C pz
157 -3.155518 7 N py 161 -3.152397 7 N py
101 -2.848284 5 C s 196 -2.811276 9 C s
132 2.731348 6 N s 192 -2.728551 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762023D+00
MO Center= 9.9D-03, -3.9D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.056163 2 N s 101 -2.688986 5 C s
192 2.030761 9 C s 250 -2.036806 11 N s
64 -1.887804 3 O s 104 -1.763878 5 C pz
44 -1.600106 2 N pz 39 1.504248 2 N py
10 -1.471469 1 O s 196 1.392365 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786345D+00
MO Center= 6.0D-01, 5.2D-02, -8.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.973165 13 H s 10 2.819024 1 O s
192 -2.362239 9 C s 101 2.030738 5 C s
37 -1.994352 2 N s 155 1.728597 7 N s
11 -1.638172 1 O px 207 -1.564315 9 C d 0
128 -1.266199 6 N s 196 -1.221276 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805583D+00
MO Center= -1.7D-01, -3.5D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.390963 6 N s 159 6.408278 7 N s
155 -5.232568 7 N s 132 -4.505481 6 N s
275 3.572495 13 H s 131 -3.112798 6 N pz
37 -3.011831 2 N s 68 -3.016474 3 O s
64 2.807963 3 O s 104 2.622723 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866559D+00
MO Center= -5.5D-03, 2.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.629726 6 N s 41 -4.331874 2 N s
250 4.104362 11 N s 83 3.976074 4 H s
64 -3.928984 3 O s 159 -3.637513 7 N s
108 3.558248 5 C pz 174 3.517747 8 H s
195 -3.488633 9 C pz 219 -3.500130 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907697D+00
MO Center= -1.6D-01, -3.0D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.291628 5 C s 250 -5.025166 11 N s
37 -4.482454 2 N s 159 4.274047 7 N s
265 -4.180849 12 H s 105 3.717417 5 C s
10 3.628128 1 O s 103 -3.490549 5 C py
40 2.844858 2 N pz 275 -2.725572 13 H s
Vector 180 Occ=0.000000D+00 E= 1.949965D+00
MO Center= -4.2D-01, -7.5D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.294700 6 N s 83 3.918134 4 H s
275 3.671408 13 H s 10 -3.496678 1 O s
101 3.324346 5 C s 64 -3.271758 3 O s
155 2.288643 7 N s 67 -2.088124 3 O pz
104 -2.079951 5 C pz 265 -2.024109 12 H s
Vector 181 Occ=0.000000D+00 E= 2.006955D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.011451 1 O s 39 5.591597 2 N py
37 -3.722063 2 N s 41 3.514932 2 N s
12 3.090549 1 O py 38 -2.725306 2 N px
103 -2.724850 5 C py 128 2.488052 6 N s
159 2.305193 7 N s 64 -2.064088 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047124D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.380747 3 O s 41 6.859265 2 N s
37 -6.769522 2 N s 38 3.803988 2 N px
40 -3.707345 2 N pz 65 3.410489 3 O px
246 2.602398 11 N s 103 2.559429 5 C py
196 -2.493720 9 C s 39 -2.328645 2 N py
Vector 183 Occ=0.000000D+00 E= 2.145602D+00
MO Center= -3.2D-01, -1.1D+00, 9.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.030910 2 N s 37 -4.085733 2 N s
68 -3.302023 3 O s 196 -3.058413 9 C s
108 -2.734085 5 C pz 159 -2.336579 7 N s
12 2.274999 1 O py 10 2.185349 1 O s
83 2.121869 4 H s 132 2.039179 6 N s
Vector 184 Occ=0.000000D+00 E= 2.171014D+00
MO Center= 3.9D-01, 4.5D-01, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.818068 2 N s 132 -1.951220 6 N s
206 -1.819232 9 C d -1 249 1.632867 11 N pz
115 -1.592171 5 C d -1 174 -1.581214 8 H s
107 1.559303 5 C py 221 -1.566517 10 O py
14 -1.524168 1 O s 196 -1.370717 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210482D+00
MO Center= -7.5D-02, -4.4D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.411094 6 N s 159 -2.861125 7 N s
196 2.382655 9 C s 10 2.072115 1 O s
105 -1.917103 5 C s 246 -1.798335 11 N s
64 -1.748324 3 O s 118 1.730431 5 C d 2
103 -1.603112 5 C py 116 1.550086 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280233D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.784860 10 O s 192 9.433438 9 C s
195 -5.003428 9 C pz 159 -4.788297 7 N s
222 -4.683019 10 O pz 223 -4.655310 10 O s
132 4.108459 6 N s 104 -3.484480 5 C pz
128 -3.181047 6 N s 155 2.951077 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322639D+00
MO Center= -3.8D-01, -9.4D-01, 9.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.049164 1 O s 43 2.863092 2 N py
192 -2.475430 9 C s 68 -2.096556 3 O s
219 1.642793 10 O s 67 1.433246 3 O pz
44 1.397799 2 N pz 107 -1.353056 5 C py
41 -1.310291 2 N s 12 1.202564 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391267D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.419609 9 C px 192 1.109607 9 C s
14 -1.073474 1 O s 41 1.072196 2 N s
43 -0.975296 2 N py 185 -0.943422 9 C px
276 -0.853870 13 H s 42 0.768061 2 N px
68 0.717080 3 O s 191 0.719492 9 C pz
Vector 189 Occ=0.000000D+00 E= 2.441908D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.192298 2 N s 68 -3.492639 3 O s
14 -2.935392 1 O s 37 1.896698 2 N s
101 -1.888247 5 C s 83 1.837854 4 H s
108 -1.789781 5 C pz 44 1.702265 2 N pz
107 1.617984 5 C py 275 1.596155 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481826D+00
MO Center= -6.1D-02, -2.2D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.014377 3 O s 42 1.899225 2 N px
14 -1.728646 1 O s 43 -1.428414 2 N py
159 1.412630 7 N s 132 -1.274648 6 N s
98 1.131693 5 C px 250 -1.061918 11 N s
265 -1.000653 12 H s 130 0.777701 6 N py
Vector 191 Occ=0.000000D+00 E= 2.601815D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.624277 7 N s 265 4.409804 12 H s
132 4.277590 6 N s 248 4.175892 11 N py
105 -3.834608 5 C s 174 -3.769859 8 H s
101 -3.748111 5 C s 157 3.522540 7 N py
250 2.825990 11 N s 196 2.135905 9 C s
Vector 192 Occ=0.000000D+00 E= 2.775960D+00
MO Center= 2.7D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.544385 7 N s 132 -7.543516 6 N s
250 6.718061 11 N s 192 -6.021202 9 C s
246 4.917574 11 N s 174 4.517205 8 H s
41 -4.319640 2 N s 157 -4.283301 7 N py
248 3.422206 11 N py 101 -3.047002 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832329D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.808794 7 N s 132 -0.802406 6 N s
250 0.755221 11 N s 128 -0.735184 6 N s
200 0.670913 9 C d -2 41 -0.659236 2 N s
275 0.510002 13 H s 109 -0.496414 5 C d -2
195 -0.439859 9 C pz 113 0.423888 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858196D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.613779 11 N s 132 -1.221223 6 N s
159 1.103598 7 N s 192 -1.077848 9 C s
64 1.009953 3 O s 103 0.873245 5 C py
41 0.845065 2 N s 38 0.669550 2 N px
10 -0.663985 1 O s 102 -0.652846 5 C px
Vector 195 Occ=0.000000D+00 E= 2.876520D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.876382 11 N s 246 -3.091817 11 N s
159 -2.974430 7 N s 192 2.710242 9 C s
132 2.420731 6 N s 128 -2.400613 6 N s
155 2.357367 7 N s 105 -2.340653 5 C s
219 -2.071270 10 O s 196 1.901727 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912197D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.242586 7 N s 101 1.064068 5 C s
132 -0.927738 6 N s 192 -0.902928 9 C s
250 -0.664294 11 N s 135 0.628817 6 N pz
105 0.600795 5 C s 37 -0.565154 2 N s
200 -0.556112 9 C d -2 83 0.549125 4 H s
Vector 197 Occ=0.000000D+00 E= 2.942541D+00
MO Center= 3.2D-01, -1.2D-02, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.431581 5 C s 128 -2.664570 6 N s
37 -2.333113 2 N s 41 2.265000 2 N s
246 -2.017769 11 N s 155 1.999640 7 N s
132 -1.460695 6 N s 190 -1.409000 9 C py
223 -1.354794 10 O s 250 1.348258 11 N s
Vector 198 Occ=0.000000D+00 E= 3.004452D+00
MO Center= 3.6D-01, 5.1D-01, -8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.176945 7 N s 128 4.032333 6 N s
103 -2.714683 5 C py 37 -1.881271 2 N s
130 -1.728655 6 N py 249 -1.645032 11 N pz
250 -1.634526 11 N s 99 -1.596992 5 C py
190 1.506477 9 C py 41 1.420201 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009496D+00
MO Center= 4.5D-01, 4.7D-01, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.937763 7 N s 128 -2.303867 6 N s
103 1.471089 5 C py 190 -1.191393 9 C py
37 1.124691 2 N s 249 1.128653 11 N pz
130 1.067609 6 N py 41 -1.059837 2 N s
250 0.941342 11 N s 99 0.925357 5 C py
Vector 200 Occ=0.000000D+00 E= 3.082750D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.877993 7 N s 250 -2.081646 11 N s
101 1.963313 5 C s 157 -1.705451 7 N py
206 -1.584918 9 C d -1 194 -1.564311 9 C py
132 -1.435696 6 N s 161 -1.315988 7 N py
198 -1.188980 9 C py 174 1.104329 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119191D+00
MO Center= 4.3D-01, 5.4D-03, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.002422 9 C s 128 2.818496 6 N s
132 2.723900 6 N s 37 -2.277102 2 N s
265 2.210115 12 H s 103 -2.194708 5 C py
248 2.001788 11 N py 159 -1.810822 7 N s
99 -1.791712 5 C py 250 1.509895 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133614D+00
MO Center= 1.9D-01, 6.9D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.461908 5 C s 159 -3.445470 7 N s
192 -3.361727 9 C s 249 -3.198703 11 N pz
104 -2.342992 5 C pz 132 2.257558 6 N s
41 -2.159662 2 N s 196 1.812574 9 C s
246 -1.801859 11 N s 247 1.751361 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183335D+00
MO Center= 2.6D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.888152 7 N px 148 -0.733254 7 N px
159 -0.727989 7 N s 154 0.586617 7 N pz
132 0.561460 6 N s 14 -0.505454 1 O s
177 0.497976 8 H px 250 0.499578 11 N s
125 0.489351 6 N px 129 -0.480438 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224675D+00
MO Center= -2.7D-03, 6.1D-02, -2.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.247189 11 N s 250 3.217121 11 N s
248 2.834728 11 N py 101 -2.727406 5 C s
104 2.534011 5 C pz 37 -2.294633 2 N s
265 2.189210 12 H s 159 -2.070951 7 N s
132 1.962138 6 N s 40 1.862638 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.235182D+00
MO Center= -9.2D-03, 6.1D-02, 2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.039671 2 N s 250 -4.082062 11 N s
132 -3.810682 6 N s 248 -3.797823 11 N py
155 -2.724831 7 N s 196 -2.532894 9 C s
37 -2.491436 2 N s 161 -2.378612 7 N py
105 2.241474 5 C s 265 -2.208344 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302858D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.426294 11 N s 219 -3.954094 10 O s
37 -3.517374 2 N s 195 -2.974774 9 C pz
248 2.869610 11 N py 191 -2.552903 9 C pz
104 2.004797 5 C pz 100 1.762440 5 C pz
155 1.691854 7 N s 194 1.563728 9 C py
Vector 207 Occ=0.000000D+00 E= 3.333121D+00
MO Center= 6.8D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.775694 11 N px 268 0.688695 12 H px
41 -0.637237 2 N s 239 -0.639156 11 N px
38 -0.621812 2 N px 246 0.620173 11 N s
248 0.582347 11 N py 250 0.565473 11 N s
132 0.525330 6 N s 245 0.492997 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398612D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.793056 2 N s 14 -1.216323 1 O s
38 1.187231 2 N px 34 -1.010277 2 N px
43 -0.952947 2 N py 132 0.926675 6 N s
101 -0.893100 5 C s 159 -0.841703 7 N s
246 0.834527 11 N s 36 -0.792521 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425805D+00
MO Center= -4.8D-01, -2.4D-01, 8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.679932 2 N s 246 2.609792 11 N s
159 -2.531716 7 N s 132 2.180452 6 N s
101 -2.014071 5 C s 195 -1.117294 9 C pz
223 -1.120310 10 O s 135 -1.036788 6 N pz
68 -0.901302 3 O s 250 0.896353 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433438D+00
MO Center= -3.0D-01, 5.7D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.321370 2 N s 246 1.472517 11 N s
159 -1.331480 7 N s 132 1.180456 6 N s
101 -1.076390 5 C s 108 -0.851613 5 C pz
125 0.786945 6 N px 68 -0.774565 3 O s
196 -0.776557 9 C s 14 -0.694259 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466848D+00
MO Center= -6.2D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.708409 7 N s 132 -2.970324 6 N s
135 1.926924 6 N pz 101 1.718819 5 C s
39 -1.405473 2 N py 134 -1.410001 6 N py
43 -1.116244 2 N py 252 1.103576 11 N py
246 1.061349 11 N s 265 -1.058099 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500760D+00
MO Center= 8.6D-02, 2.9D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.151496 6 N s 159 -4.264503 7 N s
192 1.694415 9 C s 175 -1.515829 8 H s
162 -1.504899 7 N pz 161 1.495767 7 N py
219 -1.296814 10 O s 266 1.267738 12 H s
196 1.180103 9 C s 135 -1.137527 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537386D+00
MO Center= -6.9D-01, -5.5D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.499795 7 N s 41 -1.228574 2 N s
132 -0.958743 6 N s 250 -0.949056 11 N s
44 -0.861025 2 N pz 86 -0.864347 4 H px
266 0.861242 12 H s 104 0.801609 5 C pz
37 -0.752058 2 N s 249 0.749382 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564952D+00
MO Center= -1.9D-02, -2.6D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.764516 7 N s 132 -3.263532 6 N s
192 -1.417597 9 C s 249 1.321938 11 N pz
104 1.283069 5 C pz 266 1.218626 12 H s
247 -1.184121 11 N px 68 -1.121032 3 O s
219 1.051556 10 O s 135 1.012034 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575223D+00
MO Center= -1.0D-01, 2.3D-01, -7.4D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.026480 6 N s 159 -1.937194 7 N s
249 -1.015078 11 N pz 192 0.970180 9 C s
156 0.723642 7 N px 152 -0.711283 7 N px
68 0.689505 3 O s 246 -0.691870 11 N s
102 0.674608 5 C px 219 -0.648118 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629559D+00
MO Center= 6.6D-01, -3.9D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.106173 11 N px 249 0.849968 11 N pz
243 -0.832098 11 N px 268 0.723033 12 H px
239 0.640234 11 N px 159 0.619406 7 N s
132 -0.587501 6 N s 41 0.552661 2 N s
102 -0.531798 5 C px 271 -0.529702 12 H px
Vector 217 Occ=0.000000D+00 E= 3.635425D+00
MO Center= -3.1D-01, -3.8D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.850083 2 N s 132 3.254112 6 N s
159 -3.054847 7 N s 101 -2.866964 5 C s
105 -2.693656 5 C s 155 2.398008 7 N s
41 2.177548 2 N s 196 2.162161 9 C s
104 -1.992078 5 C pz 192 1.926499 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700490D+00
MO Center= -6.5D-03, -9.5D-02, 9.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.005001 5 C s 37 -2.725651 2 N s
159 2.503079 7 N s 155 -2.260048 7 N s
192 2.107274 9 C s 266 -1.741155 12 H s
105 1.697136 5 C s 104 1.646442 5 C pz
115 -1.578432 5 C d -1 248 -1.584588 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719803D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.759790 7 N s 101 1.716175 5 C s
276 -1.648866 13 H s 14 1.354030 1 O s
246 -1.356184 11 N s 159 1.290412 7 N s
266 -1.256539 12 H s 41 -1.161748 2 N s
128 1.068514 6 N s 132 -1.042033 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730615D+00
MO Center= -3.4D-01, 4.9D-01, 5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.724662 2 N s 246 -2.376902 11 N s
192 2.127216 9 C s 159 -1.804633 7 N s
196 1.775099 9 C s 105 -1.626085 5 C s
104 -1.564610 5 C pz 14 -1.407074 1 O s
101 -1.202136 5 C s 84 1.192488 4 H s
Vector 221 Occ=0.000000D+00 E= 3.743687D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.599017 11 N s 155 -2.534138 7 N s
132 2.488388 6 N s 192 2.375131 9 C s
159 -1.915019 7 N s 128 1.824599 6 N s
84 -1.706709 4 H s 101 1.491500 5 C s
103 -1.470044 5 C py 104 -1.370401 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835365D+00
MO Center= 4.9D-01, 4.2D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.672828 9 C s 248 -2.810529 11 N py
246 -2.683679 11 N s 101 2.548738 5 C s
159 -2.116935 7 N s 132 1.963719 6 N s
196 1.972619 9 C s 157 1.850335 7 N py
128 -1.838070 6 N s 252 -1.731333 11 N py
Vector 223 Occ=0.000000D+00 E= 3.848588D+00
MO Center= 3.4D-01, -9.9D-02, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.656194 7 N s 132 5.372402 6 N s
101 -4.490701 5 C s 105 -2.760234 5 C s
249 2.738732 11 N pz 250 2.209343 11 N s
196 2.051959 9 C s 246 1.922375 11 N s
158 -1.869297 7 N pz 135 -1.827921 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.915558D+00
MO Center= -4.3D-01, -4.1D-01, 8.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.963572 6 N s 159 -4.221285 7 N s
246 -2.192569 11 N s 250 -2.012444 11 N s
192 1.720440 9 C s 128 1.649096 6 N s
196 1.650899 9 C s 10 -1.529279 1 O s
155 -1.471358 7 N s 35 -1.451630 2 N py
Vector 225 Occ=0.000000D+00 E= 4.088026D+00
MO Center= -2.8D-01, 6.9D-04, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.234363 6 N s 101 -2.542232 5 C s
159 2.203947 7 N s 155 -2.150177 7 N s
132 -1.439846 6 N s 158 -1.426924 7 N pz
246 -1.308101 11 N s 103 -1.269136 5 C py
41 1.251795 2 N s 131 -1.179704 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262814D+00
MO Center= -3.3D-01, 2.0D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.752579 6 N s 159 5.020470 7 N s
155 -4.115600 7 N s 132 -3.921430 6 N s
37 -2.284100 2 N s 158 -2.040296 7 N pz
131 -1.681220 6 N pz 192 1.552964 9 C s
99 -1.501861 5 C py 41 1.391040 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316550D+00
MO Center= -6.8D-02, 1.4D+00, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.301035 6 N s 155 -1.303255 7 N s
128 1.279135 6 N s 159 1.244571 7 N s
192 1.019705 9 C s 196 -0.966171 9 C s
105 0.898582 5 C s 219 -0.703099 10 O s
165 0.662139 7 N d 0 246 -0.531594 11 N s
Vector 228 Occ=0.000000D+00 E= 4.325637D+00
MO Center= 2.9D-01, 1.1D+00, -9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.343374 6 N s 159 -2.866091 7 N s
192 -2.368602 9 C s 196 2.123207 9 C s
105 -2.090084 5 C s 155 2.067273 7 N s
219 1.885156 10 O s 174 -1.484954 8 H s
128 -1.293625 6 N s 246 1.175888 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363047D+00
MO Center= -1.3D-01, 4.3D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.806492 5 C s 37 -4.442679 2 N s
155 2.327049 7 N s 159 -2.142707 7 N s
103 -1.847719 5 C py 128 -1.736573 6 N s
40 1.469651 2 N pz 246 -1.448365 11 N s
158 1.438961 7 N pz 131 1.188481 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412666D+00
MO Center= -2.7D-01, 9.8D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.560007 6 N d -2 163 0.453293 7 N d -2
140 -0.427938 6 N d 2 137 0.420555 6 N d -1
42 0.392572 2 N px 141 -0.389409 6 N d -2
10 0.345827 1 O s 275 -0.333116 13 H s
47 0.325617 2 N d 0 101 0.292115 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459291D+00
MO Center= 8.4D-02, -3.2D-01, -2.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.584587 11 N d 0 43 0.581650 2 N py
102 0.561915 5 C px 67 0.543520 3 O pz
39 0.513981 2 N py 14 0.489217 1 O s
10 0.481623 1 O s 54 0.482277 2 N d 2
49 -0.476433 2 N d 2 38 -0.441318 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484060D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.648793 5 C s 41 0.638457 2 N s
45 0.553820 2 N d -2 50 -0.520123 2 N d -2
64 0.498931 3 O s 46 0.364124 2 N d -1
159 -0.358270 7 N s 40 -0.344772 2 N pz
136 0.326648 6 N d -2 167 0.320436 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.527134D+00
MO Center= -1.5D-01, 2.9D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.956708 5 C s 128 -4.776453 6 N s
103 1.837654 5 C py 155 1.810180 7 N s
246 -1.440804 11 N s 252 -1.239680 11 N py
130 1.095287 6 N py 37 -0.973970 2 N s
196 0.969852 9 C s 131 0.944368 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543050D+00
MO Center= -7.8D-02, 3.2D-01, 1.6D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.419745 5 C s 128 -1.068264 6 N s
41 -0.559423 2 N s 246 -0.561493 11 N s
129 -0.541655 6 N px 47 0.487466 2 N d 0
138 -0.488527 6 N d 0 170 0.473836 7 N d 0
10 0.468202 1 O s 158 0.466657 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573142D+00
MO Center= -1.0D-01, -9.3D-01, 7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.062176 5 C s 37 -2.145081 2 N s
246 -2.073872 11 N s 128 -2.051425 6 N s
105 1.691207 5 C s 14 -1.272788 1 O s
9 -1.080156 1 O pz 192 1.019199 9 C s
250 -1.014016 11 N s 43 -1.000473 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576520D+00
MO Center= -6.1D-02, 6.4D-01, -1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.209242 5 C s 105 1.288472 5 C s
41 1.239374 2 N s 196 -1.181822 9 C s
68 -1.109700 3 O s 128 -1.023765 6 N s
37 -0.945699 2 N s 108 -0.899490 5 C pz
42 -0.801981 2 N px 44 0.740917 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605511D+00
MO Center= -6.3D-01, -3.7D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.384079 5 C s 128 -2.804525 6 N s
105 2.540787 5 C s 196 -2.224814 9 C s
155 2.177021 7 N s 68 -1.707920 3 O s
159 -1.583545 7 N s 108 -1.423895 5 C pz
37 -1.394989 2 N s 42 -1.354671 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625808D+00
MO Center= 3.5D-01, 5.0D-01, -8.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.327173 6 N s 159 -2.886051 7 N s
155 2.696827 7 N s 246 -2.202293 11 N s
130 -1.587814 6 N py 134 1.535244 6 N py
135 -1.426308 6 N pz 131 1.372926 6 N pz
158 1.263270 7 N pz 195 -1.266404 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651164D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.962532 10 O px 212 -0.771468 10 O px
220 -0.694172 10 O px 101 -0.645806 5 C s
218 0.577852 10 O pz 214 -0.465811 10 O pz
43 0.431699 2 N py 222 -0.426482 10 O pz
52 0.403814 2 N d 0 224 0.395869 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676288D+00
MO Center= 3.2D-02, -1.2D-01, -1.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -0.633084 11 N s 101 0.576790 5 C s
105 0.554066 5 C s 108 -0.544017 5 C pz
250 -0.545177 11 N s 196 -0.524253 9 C s
52 -0.520651 2 N d 0 141 0.510255 6 N d -2
114 0.494904 5 C d -2 192 0.495225 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691600D+00
MO Center= -2.8D-01, 1.1D+00, 5.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.210360 6 N s 159 -5.175755 7 N s
155 -2.074701 7 N s 37 -2.047338 2 N s
192 1.951455 9 C s 103 -1.591643 5 C py
130 -1.580546 6 N py 128 1.503021 6 N s
195 1.350971 9 C pz 162 -1.299225 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735312D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.027277 5 C s 216 0.779583 10 O px
105 0.648462 5 C s 37 -0.616634 2 N s
212 -0.608783 10 O px 132 -0.549027 6 N s
116 -0.519034 5 C d 0 259 -0.514386 11 N d -2
128 -0.497946 6 N s 263 0.496382 11 N d 2
Vector 243 Occ=0.000000D+00 E= 4.769267D+00
MO Center= -4.2D-01, -5.8D-01, 9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.135936 5 C s 105 1.292738 5 C s
246 -1.213370 11 N s 41 -1.060481 2 N s
159 0.987114 7 N s 104 -0.877974 5 C pz
132 -0.866511 6 N s 250 -0.699432 11 N s
44 0.685576 2 N pz 61 -0.620275 3 O px
Vector 244 Occ=0.000000D+00 E= 4.805995D+00
MO Center= 1.5D-01, 1.1D+00, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.553459 7 N s 132 2.504319 6 N s
105 -2.273865 5 C s 128 -1.973593 6 N s
159 -1.900662 7 N s 192 -1.846669 9 C s
104 -1.419103 5 C pz 196 1.367237 9 C s
195 -1.266513 9 C pz 250 1.260406 11 N s
Vector 245 Occ=0.000000D+00 E= 4.830215D+00
MO Center= 4.2D-01, -1.9D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.673401 5 C s 41 -2.271786 2 N s
37 -1.953055 2 N s 128 -1.711551 6 N s
132 1.631277 6 N s 104 1.478798 5 C pz
40 1.317499 2 N pz 103 -1.147977 5 C py
155 1.144997 7 N s 260 1.029290 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.883056D+00
MO Center= 6.2D-01, -3.4D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.230396 5 C s 246 -1.557308 11 N s
41 -1.320818 2 N s 248 1.173439 11 N py
266 1.125754 12 H s 261 -0.983981 11 N d 0
37 -0.963076 2 N s 196 0.956142 9 C s
262 -0.867382 11 N d 1 249 -0.819169 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.944384D+00
MO Center= -3.4D-01, 4.7D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.005117 2 N s 159 -1.879797 7 N s
128 -1.862726 6 N s 132 1.842280 6 N s
10 1.251169 1 O s 131 1.176587 6 N pz
104 -1.048754 5 C pz 39 0.951309 2 N py
103 0.930433 5 C py 135 -0.830664 6 N pz
Vector 248 Occ=0.000000D+00 E= 4.992516D+00
MO Center= -2.8D-01, 4.9D-01, 2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.506780 6 N s 159 -3.427746 7 N s
155 2.168253 7 N s 246 2.076766 11 N s
158 1.899687 7 N pz 131 1.804138 6 N pz
128 -1.494848 6 N s 130 -1.478692 6 N py
101 -1.470708 5 C s 64 -1.303746 3 O s
Vector 249 Occ=0.000000D+00 E= 4.996819D+00
MO Center= -2.1D-01, -8.4D-01, 6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.535301 6 N s 159 -1.318258 7 N s
132 1.236699 6 N s 10 -1.174481 1 O s
103 -1.032136 5 C py 130 -0.993343 6 N py
260 -0.984096 11 N d -1 118 0.974264 5 C d 2
249 -0.971169 11 N pz 194 0.964466 9 C py
Vector 250 Occ=0.000000D+00 E= 5.086082D+00
MO Center= 5.6D-02, 2.3D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.468242 5 C pz 265 2.245617 12 H s
155 -2.209480 7 N s 250 2.059795 11 N s
41 -2.038541 2 N s 37 -1.965498 2 N s
105 -1.648013 5 C s 248 1.640604 11 N py
108 1.451198 5 C pz 246 1.435775 11 N s
Vector 251 Occ=0.000000D+00 E= 5.139473D+00
MO Center= 4.8D-01, 5.0D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.524376 7 N s 132 -2.592665 6 N s
194 -1.734163 9 C py 157 -1.684696 7 N py
174 1.602516 8 H s 37 -1.419059 2 N s
206 -1.343319 9 C d -1 250 -1.332507 11 N s
245 1.252844 11 N pz 161 -1.207779 7 N py
Vector 252 Occ=0.000000D+00 E= 5.211918D+00
MO Center= -6.5D-01, -7.2D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.044600 3 O s 159 1.833446 7 N s
132 -1.656243 6 N s 68 -1.638094 3 O s
100 -1.117302 5 C pz 36 -1.083118 2 N pz
83 -1.018260 4 H s 61 0.896579 3 O px
265 -0.867362 12 H s 115 0.857454 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329486D+00
MO Center= -7.2D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.932860 9 C s 14 1.766670 1 O s
155 -1.635658 7 N s 10 -1.576169 1 O s
68 -1.570118 3 O s 101 1.117812 5 C s
174 1.115753 8 H s 196 1.067380 9 C s
37 -1.040595 2 N s 64 1.035876 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421264D+00
MO Center= 9.3D-02, 4.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.908664 7 N s 265 2.770486 12 H s
174 -2.545287 8 H s 128 -2.427464 6 N s
250 2.418618 11 N s 249 1.540247 11 N pz
248 1.521491 11 N py 14 1.433099 1 O s
172 -1.436802 7 N d 2 101 -1.402537 5 C s
Vector 255 Occ=0.000000D+00 E= 5.559865D+00
MO Center= 2.3D-01, -4.5D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.112390 7 N s 132 -4.646304 6 N s
246 4.649066 11 N s 68 -2.219257 3 O s
196 -1.756914 9 C s 161 -1.715014 7 N py
192 -1.588755 9 C s 14 1.452004 1 O s
128 -1.349638 6 N s 155 -1.324195 7 N s
Vector 256 Occ=0.000000D+00 E= 5.597250D+00
MO Center= -2.1D-01, 7.9D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.116662 6 N s 246 -1.806577 11 N s
159 -1.535930 7 N s 103 -1.502140 5 C py
154 -1.069921 7 N pz 132 1.051732 6 N s
14 -1.003398 1 O s 127 -0.987811 6 N pz
153 0.991417 7 N py 68 0.974793 3 O s
Vector 257 Occ=0.000000D+00 E= 5.768070D+00
MO Center= 6.2D-01, 2.2D-01, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.301411 7 N s 132 5.167948 6 N s
219 -4.910828 10 O s 192 3.739794 9 C s
196 3.021237 9 C s 41 -2.270381 2 N s
105 -2.240380 5 C s 191 -2.203709 9 C pz
195 -1.921677 9 C pz 218 -1.685084 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822334D+00
MO Center= -7.8D-01, -8.0D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.458732 3 O pz 159 -1.381206 7 N s
132 1.290208 6 N s 219 1.274845 10 O s
68 1.192663 3 O s 34 -1.075627 2 N px
41 -1.015145 2 N s 36 0.931218 2 N pz
8 0.910950 1 O py 59 -0.858725 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858621D+00
MO Center= 2.3D-01, -4.9D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.633763 10 O s 192 -2.488568 9 C s
159 2.471430 7 N s 104 2.244614 5 C pz
132 -2.146468 6 N s 105 2.020023 5 C s
196 -1.911514 9 C s 191 1.814381 9 C pz
37 -1.805191 2 N s 246 1.684604 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411375D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.853275 10 O d -2 228 0.560393 10 O d -1
231 -0.475919 10 O d 2 232 -0.456030 10 O d -2
233 -0.299508 10 O d -1 236 0.254978 10 O d 2
205 0.220756 9 C d -2 206 0.144000 9 C d -1
247 0.122867 11 N px 230 0.122073 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454652D+00
MO Center= -9.0D-01, -9.9D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.842659 7 N s 10 0.699097 1 O s
40 0.695826 2 N pz 39 0.688917 2 N py
103 -0.670921 5 C py 72 0.599254 3 O d -2
38 -0.569011 2 N px 128 0.557296 6 N s
73 0.527868 3 O d -1 37 -0.513932 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467654D+00
MO Center= 8.0D-01, 3.4D-02, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.357329 9 C s 101 1.263746 5 C s
159 -1.268896 7 N s 132 1.110745 6 N s
41 -1.047335 2 N s 155 1.007329 7 N s
195 -0.980594 9 C pz 219 -0.950718 10 O s
128 -0.801084 6 N s 105 -0.794999 5 C s
Vector 263 Occ=0.000000D+00 E= 6.478349D+00
MO Center= 2.2D-01, -1.1D+00, 1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.105349 5 C s 105 1.750452 5 C s
246 -1.396228 11 N s 196 -1.206073 9 C s
37 -1.163460 2 N s 195 1.150298 9 C pz
219 1.075986 10 O s 155 -0.789548 7 N s
250 -0.770274 11 N s 41 -0.745403 2 N s
Vector 264 Occ=0.000000D+00 E= 6.506019D+00
MO Center= -6.1D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.059267 11 N s 41 -0.833300 2 N s
155 0.780253 7 N s 159 -0.763460 7 N s
19 0.728170 1 O d -1 73 -0.707708 3 O d -1
10 -0.652162 1 O s 128 -0.613596 6 N s
246 0.549460 11 N s 108 0.534465 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.523789D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.891629 5 C s 37 1.742563 2 N s
41 1.293857 2 N s 105 -1.181511 5 C s
196 0.783585 9 C s 39 0.759602 2 N py
104 -0.680952 5 C pz 132 0.667042 6 N s
14 -0.661081 1 O s 76 0.651722 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.626967D+00
MO Center= -1.2D+00, -7.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.582608 3 O s 159 -1.112360 7 N s
128 -0.992383 6 N s 68 0.968567 3 O s
65 0.962823 3 O px 246 0.888211 11 N s
103 0.833217 5 C py 40 -0.736812 2 N pz
72 0.727103 3 O d -2 83 -0.728155 4 H s
Vector 267 Occ=0.000000D+00 E= 6.676964D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.855406 10 O d 0 234 -0.659167 10 O d 0
230 -0.539051 10 O d 1 220 -0.493873 10 O px
10 0.487988 1 O s 207 -0.478934 9 C d 0
231 -0.425433 10 O d 2 159 -0.422923 7 N s
235 0.414672 10 O d 1 14 0.341268 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690452D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.787835 7 N s 10 1.706060 1 O s
41 1.450745 2 N s 39 1.356764 2 N py
101 -1.171466 5 C s 14 1.161389 1 O s
104 -1.112622 5 C pz 132 1.092009 6 N s
40 -1.078815 2 N pz 11 -1.059698 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765569D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.736784 3 O s 68 2.710022 3 O s
39 -1.643167 2 N py 159 -1.633968 7 N s
14 -1.530395 1 O s 37 -1.529144 2 N s
38 1.403544 2 N px 10 -1.249130 1 O s
65 1.228660 3 O px 83 -1.156252 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777557D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.220286 2 N s 10 -2.229186 1 O s
14 -1.891819 1 O s 43 -1.071162 2 N py
192 1.057686 9 C s 196 0.997502 9 C s
132 0.937198 6 N s 103 0.843992 5 C py
12 -0.836835 1 O py 275 0.819592 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853338D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.536031 9 C s 219 -2.560736 10 O s
132 2.318322 6 N s 159 -2.146761 7 N s
223 -1.696216 10 O s 222 -1.511835 10 O pz
196 1.196338 9 C s 250 -1.094224 11 N s
246 -1.052790 11 N s 230 0.883837 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898707D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.301454 9 C d -1 221 1.067502 10 O py
228 -0.964812 10 O d -1 233 0.942840 10 O d -1
246 0.828847 11 N s 248 0.824762 11 N py
205 -0.629924 9 C d -2 192 -0.615980 9 C s
157 0.519742 7 N py 155 -0.501377 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990247D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481851 1 O s 68 -2.411141 3 O s
275 1.721456 13 H s 12 1.648850 1 O py
43 1.618912 2 N py 39 1.263169 2 N py
67 1.254072 3 O pz 159 1.187630 7 N s
38 -1.174180 2 N px 42 -1.089524 2 N px
Vector 274 Occ=0.000000D+00 E= 7.033545D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.823785 2 N s 83 -1.657842 4 H s
67 1.552321 3 O pz 159 1.502177 7 N s
132 -1.179210 6 N s 68 -1.066218 3 O s
12 -0.959317 1 O py 64 0.833081 3 O s
275 -0.828931 13 H s 91 0.765733 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352791D+01
MO Center= 9.0D-02, 1.2D-02, -1.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037192 5 C s 92 -1.841075 5 C s
101 -1.690172 5 C s 246 1.276669 11 N s
192 -1.185540 9 C s 37 1.051488 2 N s
184 0.975400 9 C s 183 -0.881592 9 C s
97 -0.874913 5 C s 219 0.854804 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372840D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.058014 9 C s 183 -1.845103 9 C s
219 1.747067 10 O s 192 -1.250361 9 C s
196 1.105685 9 C s 188 -1.069266 9 C s
105 -1.021201 5 C s 93 -0.986247 5 C s
195 0.938812 9 C pz 92 0.883839 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498792D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423430 5 C s 147 -1.385316 7 N s
146 1.303414 7 N s 29 -1.288292 2 N s
28 1.209521 2 N s 120 -1.155153 6 N s
119 1.087410 6 N s 128 -0.892894 6 N s
250 -0.857519 11 N s 192 0.805229 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517101D+01
MO Center= -2.5D-01, 1.5D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.730851 2 N s 28 1.615977 2 N s
147 1.381645 7 N s 146 -1.292839 7 N s
192 -0.635635 9 C s 250 0.635489 11 N s
104 0.565287 5 C pz 41 -0.540131 2 N s
33 0.507179 2 N s 37 -0.490310 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520577D+01
MO Center= 3.9D-02, 5.0D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.373971 6 N s 238 -1.355941 11 N s
119 1.285233 6 N s 237 1.270311 11 N s
147 0.992579 7 N s 146 -0.928002 7 N s
128 -0.869147 6 N s 103 0.760441 5 C py
29 0.755733 2 N s 159 -0.724153 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528668D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.720069 11 N s 237 1.607468 11 N s
120 1.355275 6 N s 119 -1.264641 6 N s
246 -1.028024 11 N s 128 0.893301 6 N s
147 -0.669894 7 N s 195 0.641292 9 C pz
146 0.624822 7 N s 105 0.619282 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953007D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.205257 2 N s 2 1.797661 1 O s
1 -1.719580 1 O s 56 1.508268 3 O s
55 -1.443014 3 O s 14 -1.095400 1 O s
68 -0.835924 3 O s 10 0.695143 1 O s
64 0.537188 3 O s 108 -0.538929 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956559D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.785985 3 O s 55 1.707224 3 O s
2 1.514068 1 O s 1 -1.447042 1 O s
68 1.086257 3 O s 14 -0.887880 1 O s
64 -0.782328 3 O s 10 0.673386 1 O s
132 0.654109 6 N s 43 -0.642059 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967044D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339817 10 O s 210 2.235205 10 O s
195 -0.744830 9 C pz 219 -0.702166 10 O s
128 -0.533459 6 N s 223 -0.443782 10 O s
215 0.423922 10 O s 155 0.407375 7 N s
193 0.401339 9 C px 105 -0.391897 5 C s
center of mass
--------------
x = 0.06086964 y = -0.01651042 z = -0.13176972
moments of inertia (a.u.)
------------------
1723.090909583103 -130.021694615446 531.443782074987
-130.021694615446 1365.202236091989 504.487919438919
531.443782074987 504.487919438919 981.800560009154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.428055 -1.833067 -1.833067 3.238079
1 0 1 0 -0.500082 1.222852 1.222852 -2.945786
1 0 0 1 1.119205 3.786713 3.786713 -6.454221
2 2 0 0 -31.000767 -96.143489 -96.143489 161.286211
2 1 1 0 3.035089 -32.039145 -32.039145 67.113379
2 1 0 1 -6.766611 134.687228 134.687228 -276.141067
2 0 2 0 -10.260612 -187.635766 -187.635766 365.010920
2 0 1 1 -11.534179 126.813392 126.813392 -265.160964
2 0 0 2 -14.778369 -283.452963 -283.452963 552.127557
Line search:
step= 1.00 grad=-2.1D-05 hess= 9.2D-06 energy= -522.559426 mode=downhill
new step= 1.15 predicted energy= -522.559426
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 19
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05129359 -2.14453913 1.24870291
2 N 7.0000 -0.50944805 -0.89058048 1.19361759
3 O 8.0000 -1.42776770 -0.45268508 2.05584332
4 H 1.0000 -1.08443370 -0.54908507 2.97433556
5 C 6.0000 -0.08689604 -0.13462009 0.20888275
6 N 7.0000 -0.41531697 1.24427652 0.20733282
7 N 7.0000 0.08083760 1.69775030 -0.83279771
8 H 1.0000 -0.01778967 2.69790922 -1.07229743
9 C 6.0000 0.84551102 0.66164925 -1.67283014
10 O 8.0000 1.40063270 0.86533965 -2.67401345
11 N 7.0000 0.64633551 -0.46613456 -0.86410583
12 H 1.0000 1.03637449 -1.37891495 -1.09321267
13 H 1.0000 -0.76558794 -2.73534869 1.58212419
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2338369924
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2308284764 -2.9501617945 -6.4631355758
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4224.0
Time prior to 1st pass: 4224.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594241019 -9.92D+02 2.35D-05 1.28D-05 4237.6
d= 0,ls=0.0,diis 2 -522.5594263877 -2.29D-06 3.50D-06 3.71D-07 4250.8
d= 0,ls=0.0,diis 3 -522.5594262970 9.06D-08 2.25D-06 1.44D-06 4263.9
Total DFT energy = -522.559426297044
One electron energy = -1615.698028076523
Coulomb energy = 689.006834107143
Exchange-Corr. energy = -65.102069320101
Nuclear repulsion energy = 469.233836992436
Numeric. integr. density = 65.999998432392
Total iterative time = 39.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962494D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029928 1 O s 41 -0.027383 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961775D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551333 3 O s 56 0.469651 3 O s
41 -0.032601 2 N s 68 0.029830 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953983D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495151D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487718D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557305 7 N s 147 0.465631 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485677D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031520 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480117D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557357 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075204D+01
MO Center= -8.7D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462924 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073556D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563071 9 C s 184 0.462864 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633045D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362919 2 N s 6 0.279903 1 O s
60 0.265530 3 O s 41 0.241241 2 N s
10 0.217010 1 O s 64 0.200064 3 O s
37 0.169979 2 N s 14 -0.157504 1 O s
68 -0.138565 3 O s 29 -0.129972 2 N s
Vector 11 Occ=2.000000D+00 E=-1.569020D+00
MO Center= 9.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330144 7 N s 124 0.310495 6 N s
128 0.177216 6 N s 155 0.174591 7 N s
188 0.135030 9 C s 97 0.130148 5 C s
242 0.126790 11 N s 246 0.125847 11 N s
147 -0.119592 7 N s 120 -0.112764 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495315D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377744 3 O s 6 0.367030 1 O s
64 -0.319955 3 O s 10 0.310018 1 O s
68 0.174677 3 O s 14 -0.162296 1 O s
56 0.130387 3 O s 2 -0.126534 1 O s
35 -0.108637 2 N py 43 -0.104134 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487130D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456310 10 O s 219 0.315925 10 O s
188 0.261401 9 C s 211 -0.158594 10 O s
124 -0.119085 6 N s 218 0.103186 10 O pz
184 -0.099211 9 C s 210 -0.099227 10 O s
191 -0.090811 9 C pz 187 -0.086018 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402794D+00
MO Center= 3.1D-01, -5.4D-02, -4.8D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380357 11 N s 246 0.252810 11 N s
97 0.239254 5 C s 151 -0.198681 7 N s
238 -0.139324 11 N s 6 -0.115563 1 O s
124 -0.109377 6 N s 10 -0.099408 1 O s
215 -0.099030 10 O s 93 -0.089390 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320325D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252286 2 N s 97 0.214945 5 C s
242 -0.211406 11 N s 37 0.209416 2 N s
60 -0.197485 3 O s 246 -0.179094 11 N s
64 -0.173299 3 O s 6 -0.168911 1 O s
41 -0.148180 2 N s 10 -0.136744 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214290D+00
MO Center= -7.5D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308924 7 N s 124 -0.267137 6 N s
155 0.268065 7 N s 128 -0.255272 6 N s
33 0.186672 2 N s 37 0.142002 2 N s
196 0.135010 9 C s 99 -0.130305 5 C py
41 -0.122631 2 N s 6 -0.120189 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110432D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.359716 7 N s 132 -0.285189 6 N s
188 -0.219110 9 C s 196 -0.205646 9 C s
244 -0.153690 11 N py 242 0.151338 11 N s
105 0.142587 5 C s 154 0.142940 7 N pz
126 0.133904 6 N py 192 -0.129084 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085912D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235734 5 C s 33 -0.176635 2 N s
63 0.168287 3 O pz 37 -0.141180 2 N s
245 0.141257 11 N pz 60 0.135701 3 O s
64 0.126496 3 O s 101 0.117166 5 C s
36 -0.114680 2 N pz 59 0.113532 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061944D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241354 1 O py 35 -0.180075 2 N py
4 0.161598 1 O py 12 0.142686 1 O py
63 0.140349 3 O pz 34 0.137196 2 N px
31 -0.117876 2 N py 275 -0.117867 13 H s
153 -0.108150 7 N py 274 -0.106811 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024055D+00
MO Center= -4.6D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194912 5 C pz 245 -0.194852 11 N pz
63 0.156628 3 O pz 188 0.151886 9 C s
34 0.148847 2 N px 96 0.132720 5 C pz
243 0.132298 11 N px 241 -0.131405 11 N pz
59 0.105402 3 O pz 36 -0.102928 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808208D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184190 7 N py 36 0.170677 2 N pz
99 0.167827 5 C py 127 0.165703 6 N pz
128 0.137975 6 N s 126 -0.135370 6 N py
174 0.132133 8 H s 149 0.127753 7 N py
154 -0.120398 7 N pz 32 0.115498 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.528921D-01
MO Center= -2.7D-01, -1.1D-01, 4.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.157961 2 N py 98 0.151618 5 C px
125 0.135604 6 N px 36 0.132377 2 N pz
154 0.124987 7 N pz 61 0.117995 3 O px
31 0.103259 2 N py 94 0.097760 5 C px
40 0.097133 2 N pz 129 0.096860 6 N px
Vector 23 Occ=2.000000D+00 E=-9.426431D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258546 11 N py 153 0.198528 7 N py
190 -0.188921 9 C py 265 -0.187750 12 H s
240 0.176018 11 N py 159 0.142702 7 N s
149 0.132570 7 N py 264 -0.132017 12 H s
186 -0.128893 9 C py 248 0.113917 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122814D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183682 7 N px 61 -0.147295 3 O px
64 0.139623 3 O s 36 -0.129052 2 N pz
125 0.129043 6 N px 156 0.126822 7 N px
148 0.118644 7 N px 127 0.108461 6 N pz
35 -0.105246 2 N py 189 0.105698 9 C px
Vector 25 Occ=2.000000D+00 E=-8.817813D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.273985 1 O px 10 0.267830 1 O s
11 0.197245 1 O px 6 0.194909 1 O s
3 0.189918 1 O px 63 -0.177210 3 O pz
64 0.175003 3 O s 37 -0.149675 2 N s
60 0.143222 3 O s 275 -0.132773 13 H s
Vector 26 Occ=2.000000D+00 E=-8.549431D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433069 10 O s 215 0.294628 10 O s
218 -0.286773 10 O pz 188 -0.222966 9 C s
214 -0.207487 10 O pz 192 -0.184359 9 C s
216 0.169143 10 O px 191 0.163284 9 C pz
222 -0.148806 10 O pz 212 0.121945 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197018D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185247 10 O px 189 0.178972 9 C px
125 -0.161855 6 N px 243 0.160817 11 N px
152 -0.151720 7 N px 220 0.141025 10 O px
212 0.124785 10 O px 247 0.124698 11 N px
185 0.120905 9 C px 129 -0.119631 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012097D-01
MO Center= -4.7D-01, -7.1D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.220320 3 O px 9 0.211109 1 O pz
64 0.202193 3 O s 13 0.179258 1 O pz
65 -0.157675 3 O px 57 -0.152695 3 O px
5 0.144908 1 O pz 10 -0.140385 1 O s
34 0.129782 2 N px 60 0.114076 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933197D-01
MO Center= -1.7D-01, 8.8D-01, -8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372339 6 N s 124 0.215771 6 N s
126 0.180217 6 N py 127 0.167537 6 N pz
217 0.165087 10 O py 125 -0.151833 6 N px
101 -0.148991 5 C s 155 -0.141392 7 N s
130 0.128904 6 N py 221 0.123473 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751220D-01
MO Center= 1.6D-01, -7.9D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274696 1 O pz 13 0.242669 1 O pz
5 0.188165 1 O pz 243 -0.147479 11 N px
98 -0.144271 5 C px 7 0.125442 1 O px
216 0.118176 10 O px 247 -0.110846 11 N px
102 -0.110196 5 C px 152 0.103798 7 N px
Vector 31 Occ=2.000000D+00 E=-7.678340D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.361912 3 O py 66 0.313584 3 O py
58 0.248965 3 O py 7 -0.144143 1 O px
105 -0.137010 5 C s 132 -0.132756 6 N s
128 -0.125605 6 N s 101 -0.123816 5 C s
159 0.118441 7 N s 11 -0.115695 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039105D-01
MO Center= 9.3D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355330 10 O py 221 0.286975 10 O py
213 0.244366 10 O py 128 -0.165115 6 N s
159 -0.163299 7 N s 41 0.146519 2 N s
216 -0.118544 10 O px 127 -0.115892 6 N pz
154 0.110469 7 N pz 153 0.092471 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803104D-01
MO Center= 7.3D-02, -5.3D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.193939 11 N px 34 0.183732 2 N px
247 -0.170470 11 N px 9 -0.166268 1 O pz
13 -0.162669 1 O pz 38 0.162836 2 N px
216 0.150167 10 O px 239 -0.128634 11 N px
245 -0.125717 11 N pz 36 0.123968 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.651192D-01
MO Center= -1.2D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240953 6 N px 125 0.236399 6 N px
156 -0.232075 7 N px 152 -0.221417 7 N px
34 -0.178560 2 N px 38 -0.169370 2 N px
121 0.155759 6 N px 148 -0.144424 7 N px
131 0.139782 6 N pz 158 -0.139545 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.088908D-01
MO Center= -6.7D-02, 2.2D-01, 4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415484 5 C px 98 0.304921 5 C px
129 -0.276401 6 N px 104 0.265046 5 C pz
125 -0.211570 6 N px 94 0.193191 5 C px
100 0.186563 5 C pz 156 0.180413 7 N px
38 -0.177960 2 N px 40 -0.177378 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.675910D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.495056 9 C px 189 0.327442 9 C px
195 0.287185 9 C pz 247 -0.261067 11 N px
220 -0.248350 10 O px 102 0.222446 5 C px
216 -0.210377 10 O px 185 0.209074 9 C px
191 0.191176 9 C pz 243 -0.168212 11 N px
Vector 37 Occ=0.000000D+00 E=-3.492292D-01
MO Center= -6.2D-01, -9.2D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.376333 2 N s 68 -0.739007 3 O s
37 0.633887 2 N s 64 -0.513022 3 O s
132 -0.452505 6 N s 84 0.408385 4 H s
10 -0.314910 1 O s 14 -0.310603 1 O s
60 -0.242598 3 O s 33 0.239858 2 N s
Vector 38 Occ=0.000000D+00 E=-3.426109D-01
MO Center= -3.8D-01, -9.2D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.586164 6 N s 14 0.552028 1 O s
276 -0.464213 13 H s 10 0.455017 1 O s
68 -0.426370 3 O s 246 0.378824 11 N s
159 0.352861 7 N s 128 -0.309209 6 N s
103 0.287011 5 C py 43 0.284092 2 N py
Vector 39 Occ=0.000000D+00 E=-3.233549D-01
MO Center= 2.9D-01, 1.6D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.854826 6 N s 196 -0.666220 9 C s
41 0.660028 2 N s 155 0.563284 7 N s
37 0.506466 2 N s 246 0.495993 11 N s
192 -0.485183 9 C s 266 -0.412443 12 H s
162 -0.408106 7 N pz 14 -0.360405 1 O s
Vector 40 Occ=0.000000D+00 E=-3.087776D-01
MO Center= -4.7D-01, -4.1D-01, 1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.138990 2 N s 37 0.879670 2 N s
105 -0.759917 5 C s 159 -0.741250 7 N s
175 0.492515 8 H s 84 -0.363141 4 H s
33 0.354390 2 N s 155 -0.354628 7 N s
250 -0.318554 11 N s 276 -0.319097 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897827D-01
MO Center= -1.0D-02, 8.4D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.663171 2 N s 175 -0.647221 8 H s
105 0.516928 5 C s 159 0.503765 7 N s
132 -0.484505 6 N s 84 -0.432759 4 H s
155 0.371906 7 N s 176 -0.359073 8 H s
267 0.336432 12 H s 44 -0.315911 2 N pz
Vector 42 Occ=0.000000D+00 E=-2.850181D-01
MO Center= 7.5D-02, -5.1D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.724785 5 C s 276 -0.580239 13 H s
196 0.558451 9 C s 266 -0.535583 12 H s
192 -0.509050 9 C s 108 0.382713 5 C pz
223 -0.380272 10 O s 41 0.368814 2 N s
101 -0.315139 5 C s 135 -0.314883 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581845D-01
MO Center= -3.7D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.311038 6 N s 196 -0.970637 9 C s
159 -0.832786 7 N s 84 0.677750 4 H s
276 -0.594437 13 H s 266 0.555249 12 H s
68 -0.479795 3 O s 250 -0.474443 11 N s
14 0.469967 1 O s 106 0.454846 5 C px
Vector 44 Occ=0.000000D+00 E=-2.426009D-01
MO Center= 1.9D-01, 1.7D-01, -6.7D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.605578 9 C s 132 -0.817888 6 N s
105 -0.810497 5 C s 192 0.793644 9 C s
108 0.647461 5 C pz 162 0.504883 7 N pz
253 0.463660 11 N pz 250 0.436284 11 N s
199 0.425183 9 C pz 106 0.391815 5 C px
Vector 45 Occ=0.000000D+00 E=-2.383621D-01
MO Center= 2.2D-01, 5.8D-01, 2.4D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.247878 9 C s 105 -1.034184 5 C s
192 0.892656 9 C s 68 -0.826154 3 O s
14 0.774998 1 O s 84 0.703260 4 H s
107 -0.659931 5 C py 276 -0.623462 13 H s
44 0.472288 2 N pz 108 -0.446113 5 C pz
Vector 46 Occ=0.000000D+00 E=-2.309379D-01
MO Center= 5.1D-01, 3.4D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.470515 5 C pz 41 -1.264754 2 N s
106 -0.958564 5 C px 199 0.646300 9 C pz
276 -0.649143 13 H s 107 -0.638331 5 C py
196 0.631581 9 C s 159 -0.579651 7 N s
223 0.546741 10 O s 14 0.504357 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134416D-01
MO Center= 1.3D-02, -1.7D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.099313 2 N s 132 -1.992003 6 N s
107 1.756977 5 C py 159 1.310680 7 N s
14 -1.142560 1 O s 101 0.980851 5 C s
196 -0.870950 9 C s 108 -0.727412 5 C pz
42 0.445840 2 N px 267 -0.425336 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924713D-01
MO Center= 4.5D-02, 6.3D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.476323 6 N s 159 -6.157188 7 N s
162 -1.938456 7 N pz 135 -1.786033 6 N pz
105 1.654687 5 C s 107 -1.374057 5 C py
161 1.271084 7 N py 41 1.140766 2 N s
196 -1.025135 9 C s 252 0.979612 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899117D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.559718 7 N s 132 3.384209 6 N s
160 1.087499 7 N px 135 -1.017302 6 N pz
162 -0.927539 7 N pz 107 -0.890512 5 C py
134 0.889227 6 N py 253 -0.873162 11 N pz
133 0.817901 6 N px 106 -0.699187 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800206D-01
MO Center= -1.3D-01, -5.2D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.391209 6 N s 159 -2.330814 7 N s
162 -1.136544 7 N pz 196 -1.119836 9 C s
41 0.969648 2 N s 105 0.927119 5 C s
42 -0.904533 2 N px 276 0.872285 13 H s
251 0.804686 11 N px 14 -0.765191 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718954D-01
MO Center= 2.4D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.809762 5 C pz 159 -2.386164 7 N s
250 1.917880 11 N s 68 1.441931 3 O s
132 1.430116 6 N s 84 -1.312601 4 H s
134 1.318334 6 N py 41 -1.133690 2 N s
162 -1.025130 7 N pz 199 -0.940521 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.607819D-01
MO Center= 1.8D-01, -6.6D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.198209 9 C s 159 -1.846818 7 N s
108 1.619806 5 C pz 101 -1.402140 5 C s
198 -1.388174 9 C py 132 1.276839 6 N s
276 1.275049 13 H s 199 0.983139 9 C pz
14 -0.952827 1 O s 161 0.841493 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568026D-01
MO Center= 8.7D-01, -6.4D-01, -9.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.019931 2 N s 252 -1.951191 11 N py
132 1.233459 6 N s 196 -1.219006 9 C s
198 1.151329 9 C py 108 -1.109725 5 C pz
14 -1.050206 1 O s 107 1.010513 5 C py
42 -0.999304 2 N px 68 -0.999561 3 O s
Vector 54 Occ=0.000000D+00 E=-1.528686D-01
MO Center= -2.0D-01, 3.1D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.763694 5 C pz 196 3.154631 9 C s
41 -3.135792 2 N s 106 -2.860812 5 C px
159 -2.840553 7 N s 135 -1.520622 6 N pz
198 1.298379 9 C py 132 1.193874 6 N s
267 1.197135 12 H s 250 1.016668 11 N s
Vector 55 Occ=0.000000D+00 E=-1.481182D-01
MO Center= -6.0D-01, -2.8D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.749366 7 N s 41 4.317178 2 N s
132 -4.071499 6 N s 68 -2.621353 3 O s
44 2.137196 2 N pz 162 1.859732 7 N pz
135 1.419257 6 N pz 108 -1.379709 5 C pz
14 -1.347352 1 O s 85 -1.323219 4 H s
Vector 56 Occ=0.000000D+00 E=-1.290873D-01
MO Center= -6.1D-01, -8.2D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.262897 6 N s 105 2.071636 5 C s
107 1.840993 5 C py 44 1.331926 2 N pz
134 -1.233495 6 N py 159 -1.222128 7 N s
161 1.217071 7 N py 252 -1.095359 11 N py
199 -0.961100 9 C pz 276 -0.940895 13 H s
Vector 57 Occ=0.000000D+00 E=-1.254696D-01
MO Center= -3.9D-02, -8.1D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.401367 6 N s 159 -3.310125 7 N s
105 -2.873068 5 C s 161 1.858608 7 N py
107 1.837339 5 C py 176 -1.692851 8 H s
250 1.598475 11 N s 41 1.561248 2 N s
43 1.550834 2 N py 162 -1.437396 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152391D-01
MO Center= 5.1D-01, -3.9D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.150159 9 C s 267 -2.544497 12 H s
68 1.841163 3 O s 42 1.760415 2 N px
132 1.459826 6 N s 252 -1.325801 11 N py
159 -1.263491 7 N s 41 -1.221542 2 N s
15 -0.974923 1 O px 199 0.979139 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.135400D-01
MO Center= -6.5D-01, 3.6D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.636590 11 N s 43 -2.396703 2 N py
14 -2.247620 1 O s 107 1.908628 5 C py
267 1.827401 12 H s 176 -1.668362 8 H s
160 1.380851 7 N px 42 1.289602 2 N px
161 1.269104 7 N py 105 -1.225266 5 C s
Vector 60 Occ=0.000000D+00 E=-1.090859D-01
MO Center= 2.8D-01, 5.5D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.897759 9 C s 108 6.564436 5 C pz
105 -6.406867 5 C s 199 4.391048 9 C pz
132 4.153679 6 N s 41 -4.058828 2 N s
159 -3.725365 7 N s 106 -3.230283 5 C px
107 -2.113245 5 C py 198 -2.100141 9 C py
Vector 61 Occ=0.000000D+00 E=-1.020932D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.601138 5 C s 159 6.799423 7 N s
132 -6.178963 6 N s 196 -6.125505 9 C s
108 -4.058496 5 C pz 199 -3.586481 9 C pz
176 -2.352630 8 H s 106 2.280948 5 C px
107 1.831565 5 C py 135 1.750137 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011167D-01
MO Center= -2.4D-02, -7.8D-01, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.863160 9 C s 43 4.149007 2 N py
107 -4.159361 5 C py 14 3.234987 1 O s
41 -3.054070 2 N s 267 -2.556902 12 H s
132 -2.356646 6 N s 108 2.077580 5 C pz
134 2.051157 6 N py 42 -1.993221 2 N px
Vector 63 Occ=0.000000D+00 E=-9.240911D-02
MO Center= -3.2D-01, -7.9D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 7.981032 5 C s 196 -7.238294 9 C s
159 -4.559442 7 N s 132 3.516004 6 N s
135 -3.206592 6 N pz 250 -2.661259 11 N s
107 2.526554 5 C py 199 -2.307650 9 C pz
160 2.249596 7 N px 176 2.005681 8 H s
Vector 64 Occ=0.000000D+00 E=-8.443163D-02
MO Center= -1.3D-01, -7.7D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.982935 9 C s 108 6.688437 5 C pz
41 -5.797509 2 N s 105 -5.168944 5 C s
107 -5.094351 5 C py 44 -3.192640 2 N pz
159 -3.193861 7 N s 68 3.029684 3 O s
250 -3.040133 11 N s 199 2.984866 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.093107D-02
MO Center= 8.9D-02, -4.3D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.790968 5 C px 68 -2.893751 3 O s
14 2.791539 1 O s 42 -2.435568 2 N px
132 -2.424787 6 N s 43 2.129107 2 N py
133 -2.103239 6 N px 251 -2.027056 11 N px
108 1.666045 5 C pz 69 -1.194609 3 O px
Vector 66 Occ=0.000000D+00 E=-6.470125D-02
MO Center= -1.2D-01, -8.7D-01, -6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.365133 7 N s 105 -5.212949 5 C s
41 4.930816 2 N s 43 -3.572461 2 N py
276 -2.140759 13 H s 44 -1.998826 2 N pz
134 -1.867716 6 N py 14 -1.854361 1 O s
16 -1.801991 1 O py 198 -1.766621 9 C py
Vector 67 Occ=0.000000D+00 E=-5.452566D-02
MO Center= 3.7D-01, 2.6D-01, 1.0D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.011373 7 N s 105 -7.860321 5 C s
132 -6.750277 6 N s 41 5.176693 2 N s
107 -3.682497 5 C py 250 3.655008 11 N s
43 2.998791 2 N py 162 2.737344 7 N pz
101 -2.494219 5 C s 135 2.153339 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.249823D-02
MO Center= -1.4D-02, -3.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.118600 9 C s 250 -5.304243 11 N s
41 -4.459259 2 N s 132 -4.365911 6 N s
159 2.662500 7 N s 108 2.475869 5 C pz
106 -2.069260 5 C px 267 -2.075469 12 H s
199 2.017986 9 C pz 101 2.006371 5 C s
Vector 69 Occ=0.000000D+00 E=-4.871143D-02
MO Center= -6.9D-02, -8.4D-01, 2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.057071 9 C s 107 2.617439 5 C py
42 2.588578 2 N px 105 -2.507802 5 C s
159 2.486566 7 N s 253 2.362148 11 N pz
132 -2.342287 6 N s 15 -1.990692 1 O px
250 -1.956444 11 N s 43 -1.941103 2 N py
Vector 70 Occ=0.000000D+00 E=-3.882778D-02
MO Center= -6.4D-02, -6.3D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.039089 2 N px 276 -2.877863 13 H s
15 -2.538397 1 O px 267 2.386363 12 H s
161 -2.343269 7 N py 198 2.294651 9 C py
43 -2.115696 2 N py 132 -2.055025 6 N s
162 1.688846 7 N pz 106 -1.666651 5 C px
Vector 71 Occ=0.000000D+00 E=-3.680284D-02
MO Center= 3.4D-01, -1.1D-01, -7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.125354 5 C s 196 -13.567633 9 C s
159 8.094922 7 N s 41 -7.214651 2 N s
108 -5.327313 5 C pz 253 -5.340937 11 N pz
251 3.358456 11 N px 198 3.250555 9 C py
199 -3.189309 9 C pz 134 -3.133706 6 N py
Vector 72 Occ=0.000000D+00 E=-2.965571D-02
MO Center= -2.9D-01, -9.8D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.711412 7 N s 132 9.129326 6 N s
250 6.363295 11 N s 41 -6.139047 2 N s
44 5.072301 2 N pz 14 3.606156 1 O s
135 -3.500756 6 N pz 43 2.520182 2 N py
105 2.420402 5 C s 106 -2.060837 5 C px
Vector 73 Occ=0.000000D+00 E=-2.061648D-02
MO Center= 1.2D-01, 1.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.372853 2 N s 105 -5.720603 5 C s
107 5.431616 5 C py 132 -5.300909 6 N s
108 -5.189463 5 C pz 252 -4.400784 11 N py
198 4.139477 9 C py 159 -3.521595 7 N s
44 -3.466459 2 N pz 266 -2.837739 12 H s
Vector 74 Occ=0.000000D+00 E=-1.557253D-02
MO Center= -7.7D-01, -2.4D-01, 2.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.132891 2 N s 250 -9.553550 11 N s
108 -8.941428 5 C pz 196 -7.920850 9 C s
132 -6.606551 6 N s 105 6.180326 5 C s
159 6.090582 7 N s 106 5.420980 5 C px
135 4.501127 6 N pz 162 3.625790 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.467677D-03
MO Center= 2.0D-01, 3.6D-01, -3.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.515102 11 N s 132 -9.959015 6 N s
108 6.732913 5 C pz 105 -6.360196 5 C s
162 5.300523 7 N pz 196 4.810785 9 C s
198 4.332842 9 C py 159 3.871154 7 N s
161 -3.863011 7 N py 41 -3.675048 2 N s
Vector 76 Occ=0.000000D+00 E= 1.170416D-02
MO Center= -1.9D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.698022 2 N py 107 -8.143451 5 C py
14 7.992889 1 O s 159 7.219605 7 N s
42 -6.570015 2 N px 68 -6.544141 3 O s
250 -5.177154 11 N s 44 4.469094 2 N pz
106 3.943899 5 C px 41 -3.220577 2 N s
Vector 77 Occ=0.000000D+00 E= 1.737597D-02
MO Center= -1.8D-01, 3.3D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.201525 2 N s 132 -10.102578 6 N s
107 5.455609 5 C py 196 -5.160002 9 C s
105 4.697087 5 C s 84 -4.212654 4 H s
159 4.148368 7 N s 71 3.761554 3 O pz
133 -2.010959 6 N px 134 1.933449 6 N py
Vector 78 Occ=0.000000D+00 E= 2.997427D-02
MO Center= -9.1D-02, 5.6D-01, -8.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.456178 6 N s 196 22.223272 9 C s
159 -21.460196 7 N s 41 -16.853811 2 N s
108 16.674299 5 C pz 105 -16.014055 5 C s
107 -7.839167 5 C py 135 -7.339806 6 N pz
106 -6.262536 5 C px 250 4.925982 11 N s
Vector 79 Occ=0.000000D+00 E= 3.632240D-02
MO Center= 7.7D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.404527 7 N s 132 7.885927 6 N s
106 -3.721380 5 C px 197 2.570775 9 C px
41 -2.439625 2 N s 224 -2.193786 10 O px
199 2.145562 9 C pz 162 -2.128008 7 N pz
42 1.797206 2 N px 68 1.796218 3 O s
Vector 80 Occ=0.000000D+00 E= 4.134422D-02
MO Center= 8.6D-02, 3.8D-01, -2.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.384162 6 N py 43 4.974630 2 N py
266 4.679279 12 H s 252 4.454451 11 N py
250 -3.164430 11 N s 107 -3.124668 5 C py
14 2.930132 1 O s 105 2.827947 5 C s
192 -2.445447 9 C s 161 -2.370955 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630071D-02
MO Center= -2.1D-03, -2.7D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.086871 7 N s 132 30.184897 6 N s
41 22.485641 2 N s 108 -9.323716 5 C pz
196 -9.018312 9 C s 135 -8.918465 6 N pz
162 -8.361884 7 N pz 14 -7.964913 1 O s
68 -6.162595 3 O s 44 5.840319 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.537467D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.357825 2 N s 223 -7.669263 10 O s
134 4.961861 6 N py 196 -4.931154 9 C s
105 4.810061 5 C s 162 -4.722139 7 N pz
43 4.457821 2 N py 68 -3.840735 3 O s
160 3.529754 7 N px 108 -3.466653 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.271580D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.578064 7 N s 132 -19.436512 6 N s
161 -14.089772 7 N py 250 -10.518139 11 N s
252 -8.442725 11 N py 43 6.370225 2 N py
162 5.403622 7 N pz 44 -5.025560 2 N pz
175 4.860982 8 H s 107 -4.597439 5 C py
Vector 84 Occ=0.000000D+00 E= 8.806614D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.653731 7 N s 132 42.146981 6 N s
105 -22.444369 5 C s 196 21.010819 9 C s
135 -12.525448 6 N pz 162 -11.800304 7 N pz
199 10.269768 9 C pz 108 8.225258 5 C pz
134 8.029817 6 N py 160 7.060759 7 N px
Vector 85 Occ=0.000000D+00 E= 8.910359D-02
MO Center= 5.3D-01, 2.1D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -26.911243 7 N s 196 -25.986622 9 C s
105 25.578606 5 C s 132 19.184821 6 N s
108 -13.574435 5 C pz 14 11.073671 1 O s
135 -10.086741 6 N pz 134 9.314239 6 N py
106 8.810719 5 C px 42 -8.742207 2 N px
Vector 86 Occ=0.000000D+00 E= 9.411386D-02
MO Center= 5.6D-01, 7.3D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.590147 7 N s 252 -6.287061 11 N py
105 5.365103 5 C s 266 -4.914054 12 H s
198 -4.302885 9 C py 196 -3.881443 9 C s
107 3.295414 5 C py 132 -3.252621 6 N s
250 -3.108514 11 N s 14 3.019409 1 O s
Vector 87 Occ=0.000000D+00 E= 1.143900D-01
MO Center= 2.1D-01, 3.0D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831109 7 N s 132 -9.598087 6 N s
68 -5.058261 3 O s 135 3.089289 6 N pz
196 -2.956861 9 C s 162 2.736779 7 N pz
44 2.647713 2 N pz 105 2.597557 5 C s
134 -2.091027 6 N py 108 -1.770972 5 C pz
Vector 88 Occ=0.000000D+00 E= 1.196996D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.309266 2 N s 159 20.065880 7 N s
132 -19.554221 6 N s 68 -15.222413 3 O s
196 -15.183261 9 C s 14 -14.100552 1 O s
108 -10.994802 5 C pz 105 9.008370 5 C s
44 8.047714 2 N pz 107 7.324200 5 C py
Vector 89 Occ=0.000000D+00 E= 1.539012D-01
MO Center= 4.5D-02, -2.4D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.941807 1 O s 159 -10.003232 7 N s
196 9.066977 9 C s 68 -8.427414 3 O s
132 7.218306 6 N s 43 6.865678 2 N py
105 -6.436038 5 C s 223 -6.389557 10 O s
42 -4.719697 2 N px 108 4.651599 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716820D-01
MO Center= -3.2D-01, -8.8D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.859330 7 N s 132 -38.438993 6 N s
68 -15.293348 3 O s 135 12.708170 6 N pz
196 -12.112963 9 C s 14 11.164494 1 O s
105 9.330453 5 C s 162 8.874815 7 N pz
43 8.583544 2 N py 108 -6.305039 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.058264D-01
MO Center= -6.0D-01, -1.0D+00, 1.7D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.469502 7 N s 132 11.883368 6 N s
14 -6.205498 1 O s 43 -5.811682 2 N py
68 5.403130 3 O s 42 4.363887 2 N px
135 -4.047044 6 N pz 276 -3.501928 13 H s
162 -3.204315 7 N pz 84 2.985623 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157411D-01
MO Center= -5.1D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.374577 7 N s 41 12.086751 2 N s
132 -11.389483 6 N s 14 -6.755881 1 O s
196 -6.700262 9 C s 43 -6.467203 2 N py
108 -5.747355 5 C pz 135 5.583652 6 N pz
44 5.107401 2 N pz 134 -5.081339 6 N py
Vector 93 Occ=0.000000D+00 E= 2.420478D-01
MO Center= -1.1D-01, -3.6D-02, 3.7D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.630384 6 N s 159 -17.089455 7 N s
68 11.468442 3 O s 14 -8.269530 1 O s
41 -7.170046 2 N s 42 6.986425 2 N px
196 6.641040 9 C s 105 -6.328537 5 C s
43 -6.263101 2 N py 108 6.038609 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501802D-01
MO Center= 8.3D-02, -7.2D-01, -8.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.401865 11 N s 105 -7.265466 5 C s
14 6.016144 1 O s 252 -5.827287 11 N py
196 5.667880 9 C s 266 -5.565718 12 H s
159 -5.066483 7 N s 253 4.872340 11 N pz
103 4.808285 5 C py 43 4.273879 2 N py
Vector 95 Occ=0.000000D+00 E= 2.689964D-01
MO Center= 1.1D-01, 5.5D-01, -3.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.084544 6 N s 159 -10.845441 7 N s
250 8.083584 11 N s 14 6.022045 1 O s
135 -5.910796 6 N pz 42 -4.965100 2 N px
41 -4.900749 2 N s 175 -4.402367 8 H s
44 4.038730 2 N pz 162 -3.835926 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.736421D-01
MO Center= 4.1D-01, 1.8D-01, -7.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.242882 6 N s 276 -2.790459 13 H s
196 2.742853 9 C s 84 -2.647711 4 H s
108 2.610418 5 C pz 101 2.558806 5 C s
175 -2.532666 8 H s 253 2.407049 11 N pz
161 2.339425 7 N py 42 -2.221909 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760137D-01
MO Center= -1.0D-01, 8.2D-02, -1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.874734 3 O s 250 -4.009392 11 N s
14 -3.527142 1 O s 42 2.928502 2 N px
43 -2.915350 2 N py 101 2.830114 5 C s
159 -2.382447 7 N s 266 2.332035 12 H s
196 2.052767 9 C s 132 1.452803 6 N s
Vector 98 Occ=0.000000D+00 E= 2.857497D-01
MO Center= 3.9D-01, 4.7D-01, -7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.261376 11 N s 161 -7.612497 7 N py
175 7.397184 8 H s 266 -6.416328 12 H s
105 -6.007186 5 C s 159 -5.591200 7 N s
14 -3.703012 1 O s 104 3.589172 5 C pz
108 3.463546 5 C pz 246 3.393968 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001946D-01
MO Center= 3.8D-01, -1.6D-01, -4.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.523519 1 O s 43 4.884763 2 N py
42 -4.831199 2 N px 68 -4.820166 3 O s
105 4.566645 5 C s 196 -3.796729 9 C s
44 2.637178 2 N pz 175 -2.609995 8 H s
106 2.174118 5 C px 161 2.173724 7 N py
Vector 100 Occ=0.000000D+00 E= 3.171781D-01
MO Center= 1.6D-01, 9.4D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.624700 2 N s 101 -6.075028 5 C s
104 -5.536101 5 C pz 266 -4.617419 12 H s
159 -4.211688 7 N s 108 -4.137005 5 C pz
252 -4.066697 11 N py 37 3.844059 2 N s
192 3.733161 9 C s 251 3.471882 11 N px
Vector 101 Occ=0.000000D+00 E= 3.294224D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.492080 7 N s 105 -8.266327 5 C s
132 -5.986094 6 N s 196 5.560839 9 C s
135 4.892179 6 N pz 250 -4.482478 11 N s
134 -3.571413 6 N py 107 -3.409174 5 C py
198 -2.898277 9 C py 128 2.416374 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393240D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.561050 2 N s 162 1.451969 7 N pz
159 1.370068 7 N s 134 -1.018614 6 N py
160 0.966300 7 N px 266 -0.952036 12 H s
252 -0.889364 11 N py 84 -0.839890 4 H s
101 -0.743321 5 C s 128 0.724488 6 N s
Vector 103 Occ=0.000000D+00 E= 3.547588D-01
MO Center= 3.4D-02, 7.1D-02, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.465669 5 C s 250 6.721336 11 N s
159 -6.599769 7 N s 194 5.413561 9 C py
132 3.551656 6 N s 103 -3.168156 5 C py
68 -3.124354 3 O s 249 -2.938149 11 N pz
108 2.873134 5 C pz 37 -2.850711 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664623D-01
MO Center= -2.1D-01, -2.8D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.679925 1 O s 43 5.618301 2 N py
250 5.540867 11 N s 41 -4.747899 2 N s
132 -3.431505 6 N s 195 -3.332667 9 C pz
105 -3.142567 5 C s 107 -3.099097 5 C py
159 3.088426 7 N s 252 2.904413 11 N py
Vector 105 Occ=0.000000D+00 E= 3.749981D-01
MO Center= 8.0D-03, 1.7D-01, -7.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.003353 2 N s 196 -8.048358 9 C s
14 -6.914340 1 O s 68 -6.587495 3 O s
104 5.464217 5 C pz 105 5.023108 5 C s
192 4.662910 9 C s 108 -3.997648 5 C pz
102 -3.266635 5 C px 43 -3.145650 2 N py
Vector 106 Occ=0.000000D+00 E= 3.810589D-01
MO Center= -1.3D-01, 4.5D-01, -1.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.539254 5 C s 105 5.198485 5 C s
68 -3.966803 3 O s 103 -3.800165 5 C py
250 -3.687826 11 N s 44 3.104803 2 N pz
107 -2.973698 5 C py 162 2.946036 7 N pz
128 2.783396 6 N s 253 -2.741374 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.163194D-01
MO Center= 7.3D-02, -6.9D-02, -3.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.042866 5 C s 196 -13.117255 9 C s
101 11.030559 5 C s 108 -9.722285 5 C pz
250 -7.802911 11 N s 132 -7.226560 6 N s
44 5.871724 2 N pz 223 5.802491 10 O s
14 5.313814 1 O s 106 5.077338 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205029D-01
MO Center= 1.2D-01, 2.1D-01, -6.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.498706 2 N s 250 -2.897171 11 N s
104 -2.560899 5 C pz 161 -2.508167 7 N py
252 -2.484110 11 N py 105 -2.455194 5 C s
175 2.206262 8 H s 155 2.150169 7 N s
160 2.085315 7 N px 128 -1.921088 6 N s
Vector 109 Occ=0.000000D+00 E= 4.347401D-01
MO Center= -1.1D-01, 2.6D-01, 3.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.681770 2 N s 252 -7.157777 11 N py
161 -6.571206 7 N py 101 5.633590 5 C s
134 5.600216 6 N py 159 -5.555755 7 N s
175 5.082138 8 H s 250 -4.966111 11 N s
128 -4.843062 6 N s 68 -4.758346 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494635D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.934100 2 N py 41 4.857236 2 N s
159 -4.661438 7 N s 135 -3.777757 6 N pz
42 -3.176449 2 N px 101 -3.139513 5 C s
134 2.929554 6 N py 68 -2.903997 3 O s
132 2.729093 6 N s 192 -2.590084 9 C s
Vector 111 Occ=0.000000D+00 E= 4.592642D-01
MO Center= -1.7D-01, -2.7D-04, 7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.388639 9 C s 223 -6.271965 10 O s
192 5.899309 9 C s 43 -4.411805 2 N py
105 -4.373909 5 C s 68 4.111241 3 O s
101 4.070582 5 C s 132 -3.926173 6 N s
108 3.807517 5 C pz 195 -3.656351 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810335D-01
MO Center= 3.3D-01, -3.7D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.066148 9 C s 196 6.368842 9 C s
223 -6.327622 10 O s 250 -6.082005 11 N s
101 5.751080 5 C s 252 -3.661626 11 N py
103 3.598588 5 C py 219 -3.530845 10 O s
248 -3.015760 11 N py 195 -2.923844 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.853622D-01
MO Center= -5.7D-02, 2.1D-02, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.643278 2 N px 250 -1.510004 11 N s
10 -1.387703 1 O s 253 1.246796 11 N pz
252 -1.205003 11 N py 134 1.175018 6 N py
156 1.146339 7 N px 129 -1.124338 6 N px
161 -1.096181 7 N py 101 1.047325 5 C s
Vector 114 Occ=0.000000D+00 E= 4.923731D-01
MO Center= 1.2D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.371263 6 N s 159 -20.001310 7 N s
41 -12.008820 2 N s 196 8.306358 9 C s
135 -8.236590 6 N pz 108 5.780728 5 C pz
103 -5.709643 5 C py 162 -5.090001 7 N pz
105 -3.989021 5 C s 133 3.895108 6 N px
Vector 115 Occ=0.000000D+00 E= 5.091974D-01
MO Center= -7.0D-01, -2.9D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.513343 7 N s 132 -12.253850 6 N s
105 7.815495 5 C s 196 -5.048165 9 C s
41 -4.925642 2 N s 101 4.761695 5 C s
135 3.504182 6 N pz 161 -3.324291 7 N py
128 -3.243926 6 N s 68 -2.974960 3 O s
Vector 116 Occ=0.000000D+00 E= 5.197718D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 17.942880 6 N s 159 -17.477063 7 N s
223 -7.489587 10 O s 162 -5.964854 7 N pz
135 -5.196719 6 N pz 250 4.987863 11 N s
195 -4.775878 9 C pz 105 -4.746373 5 C s
134 4.185353 6 N py 41 4.104123 2 N s
Vector 117 Occ=0.000000D+00 E= 5.327450D-01
MO Center= 3.6D-01, 5.3D-02, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.337651 7 N s 132 -11.013585 6 N s
192 -8.342907 9 C s 41 -7.318187 2 N s
196 -7.230815 9 C s 250 6.923789 11 N s
105 4.098888 5 C s 161 -3.930603 7 N py
157 -3.856812 7 N py 195 -3.180472 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.501568D-01
MO Center= 2.7D-01, 2.4D-01, -4.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.005521 7 N s 132 -5.197200 6 N s
196 -2.374700 9 C s 192 -2.262625 9 C s
223 1.757456 10 O s 162 1.672032 7 N pz
135 1.637769 6 N pz 134 -1.404024 6 N py
102 -1.297668 5 C px 67 1.157781 3 O pz
Vector 119 Occ=0.000000D+00 E= 5.631502D-01
MO Center= -5.5D-02, -1.5D-01, 2.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.125685 7 N s 132 -3.503145 6 N s
196 -2.317655 9 C s 194 -2.174187 9 C py
248 1.576392 11 N py 249 1.415416 11 N pz
101 -1.390428 5 C s 192 -1.392524 9 C s
67 1.381762 3 O pz 156 1.370375 7 N px
Vector 120 Occ=0.000000D+00 E= 5.905421D-01
MO Center= 5.0D-02, -1.6D-02, 9.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.711689 7 N s 132 -11.989225 6 N s
41 -9.152847 2 N s 250 5.754437 11 N s
155 -5.456306 7 N s 162 3.860079 7 N pz
246 -3.442135 11 N s 68 3.322142 3 O s
108 3.194229 5 C pz 130 3.210033 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978446D-01
MO Center= -7.0D-01, -6.4D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.351508 7 N s 37 -3.041273 2 N s
196 -2.488184 9 C s 132 -2.451272 6 N s
101 2.182399 5 C s 68 -2.055410 3 O s
108 -1.629905 5 C pz 103 -1.578049 5 C py
71 -1.525227 3 O pz 106 1.481719 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267265D-01
MO Center= 9.2D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.527401 6 N s 159 -5.969523 7 N s
43 5.692170 2 N py 104 -5.330801 5 C pz
105 -5.003305 5 C s 14 4.912538 1 O s
196 4.844331 9 C s 250 -4.507389 11 N s
101 -3.938426 5 C s 252 -3.649634 11 N py
Vector 123 Occ=0.000000D+00 E= 6.422155D-01
MO Center= 7.1D-02, 2.3D-01, 2.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.441715 6 N s 161 -4.829357 7 N py
250 -4.726106 11 N s 155 -4.272466 7 N s
252 -4.161668 11 N py 175 3.620591 8 H s
266 -3.039044 12 H s 64 -2.741164 3 O s
68 -2.727498 3 O s 103 -2.498010 5 C py
Vector 124 Occ=0.000000D+00 E= 6.492570D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.581641 6 N s 159 -19.212404 7 N s
196 10.155497 9 C s 105 -8.688148 5 C s
192 6.163447 9 C s 246 -5.009389 11 N s
103 -4.493532 5 C py 108 4.349221 5 C pz
162 -4.252798 7 N pz 135 -4.070201 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.804836D-01
MO Center= -3.5D-01, -6.9D-01, 7.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.880281 2 N s 132 -4.339176 6 N s
68 3.935994 3 O s 107 3.202104 5 C py
103 3.161868 5 C py 38 2.699656 2 N px
67 -2.609186 3 O pz 14 -2.424907 1 O s
192 -2.413552 9 C s 155 2.397664 7 N s
Vector 126 Occ=0.000000D+00 E= 6.905008D-01
MO Center= 4.7D-01, 7.9D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.545438 11 N s 196 3.395979 9 C s
195 3.338076 9 C pz 155 -3.076224 7 N s
14 -2.547683 1 O s 105 -2.550149 5 C s
252 -2.546889 11 N py 246 -2.413002 11 N s
192 2.356130 9 C s 132 2.241978 6 N s
Vector 127 Occ=0.000000D+00 E= 6.969043D-01
MO Center= -1.7D-01, -2.8D-01, 2.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.699610 1 O s 41 -5.830283 2 N s
132 4.766057 6 N s 195 -4.651336 9 C pz
223 -4.381066 10 O s 43 4.093302 2 N py
103 -3.946466 5 C py 101 -3.657652 5 C s
39 3.613050 2 N py 107 -3.558963 5 C py
Vector 128 Occ=0.000000D+00 E= 7.021404D-01
MO Center= 7.3D-02, -4.8D-01, 2.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.862906 5 C s 246 -6.754784 11 N s
159 5.912606 7 N s 196 5.241272 9 C s
105 -3.841449 5 C s 132 -3.767921 6 N s
41 -3.502441 2 N s 108 2.754323 5 C pz
40 2.663966 2 N pz 175 -2.198509 8 H s
Vector 129 Occ=0.000000D+00 E= 7.171281D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.348554 7 N s 132 -12.563073 6 N s
196 -9.154715 9 C s 161 -6.972087 7 N py
105 6.424593 5 C s 101 5.964375 5 C s
41 4.926602 2 N s 250 -4.934520 11 N s
108 -4.885054 5 C pz 37 -4.290998 2 N s
Vector 130 Occ=0.000000D+00 E= 7.283706D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.694657 6 N s 41 5.180683 2 N s
108 -5.112019 5 C pz 159 -5.054047 7 N s
196 -4.712702 9 C s 192 -3.582635 9 C s
250 -3.484205 11 N s 68 -3.368373 3 O s
106 3.288336 5 C px 103 -3.049788 5 C py
Vector 131 Occ=0.000000D+00 E= 7.424938D-01
MO Center= -7.2D-02, -7.1D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.262752 1 O s 196 -5.664506 9 C s
68 -4.703956 3 O s 192 -4.371172 9 C s
105 3.769987 5 C s 39 3.600057 2 N py
43 3.515462 2 N py 108 -3.016995 5 C pz
132 -2.988176 6 N s 250 2.977938 11 N s
Vector 132 Occ=0.000000D+00 E= 7.706322D-01
MO Center= -3.6D-01, -2.3D-01, 7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.657659 7 N s 132 -11.222683 6 N s
101 6.471965 5 C s 135 5.635184 6 N pz
134 -4.353929 6 N py 162 3.686747 7 N pz
68 -3.328961 3 O s 38 -3.156397 2 N px
246 -2.913635 11 N s 160 -2.482690 7 N px
Vector 133 Occ=0.000000D+00 E= 7.866032D-01
MO Center= 1.8D-01, -6.1D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.297870 6 N s 159 -11.744916 7 N s
192 5.202816 9 C s 101 -4.599095 5 C s
68 4.365606 3 O s 14 -4.221977 1 O s
135 -3.597257 6 N pz 43 -3.031279 2 N py
38 2.652596 2 N px 162 -2.579568 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.961773D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.325098 6 N s 159 -10.568249 7 N s
101 6.276053 5 C s 246 -4.985566 11 N s
44 4.629409 2 N pz 68 -4.391955 3 O s
161 4.375874 7 N py 43 -2.889117 2 N py
155 2.768645 7 N s 42 -2.752272 2 N px
Vector 135 Occ=0.000000D+00 E= 8.124365D-01
MO Center= 8.3D-01, 4.5D-01, -1.7D+00, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.294057 3 O s 132 3.715234 6 N s
159 -3.406325 7 N s 42 2.653619 2 N px
41 -2.418450 2 N s 44 -2.000415 2 N pz
192 1.926496 9 C s 220 1.909476 10 O px
106 -1.712230 5 C px 37 -1.591754 2 N s
Vector 136 Occ=0.000000D+00 E= 8.153670D-01
MO Center= 1.8D-01, -5.2D-02, -5.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.845817 1 O s 37 -5.493544 2 N s
132 4.972534 6 N s 159 -4.718280 7 N s
41 -4.592231 2 N s 192 -2.617135 9 C s
43 2.495744 2 N py 101 2.391138 5 C s
10 2.293759 1 O s 39 2.169919 2 N py
Vector 137 Occ=0.000000D+00 E= 8.234566D-01
MO Center= 1.2D+00, 5.9D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.200702 9 C s 105 8.569138 5 C s
196 -7.054520 9 C s 159 6.235231 7 N s
223 -6.043654 10 O s 132 -5.763618 6 N s
219 -5.123242 10 O s 199 -4.494165 9 C pz
104 -4.392134 5 C pz 108 -4.410699 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.448157D-01
MO Center= 7.9D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.131607 5 C s 246 -3.555147 11 N s
196 -3.161190 9 C s 101 2.980353 5 C s
198 2.790182 9 C py 103 -2.401096 5 C py
192 2.188368 9 C s 108 -2.119746 5 C pz
132 -2.129739 6 N s 221 1.924315 10 O py
Vector 139 Occ=0.000000D+00 E= 8.607928D-01
MO Center= 2.0D-01, 5.7D-01, -4.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.369475 7 N s 132 -2.168064 6 N s
105 -2.026744 5 C s 196 1.860857 9 C s
14 -1.722624 1 O s 37 1.536443 2 N s
134 -1.405066 6 N py 135 1.303874 6 N pz
43 -1.218768 2 N py 102 -1.121129 5 C px
Vector 140 Occ=0.000000D+00 E= 9.001465D-01
MO Center= 1.1D-01, 7.1D-01, -4.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.638915 6 N s 159 -12.247475 7 N s
105 -6.809750 5 C s 196 6.457985 9 C s
155 6.398354 7 N s 128 -5.944241 6 N s
103 5.826436 5 C py 250 5.698950 11 N s
41 -4.922052 2 N s 108 4.713518 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.086485D-01
MO Center= -1.7D-01, -4.5D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.317613 7 N s 132 9.614860 6 N s
101 5.953165 5 C s 68 4.040650 3 O s
246 -3.751016 11 N s 135 -3.157423 6 N pz
37 -2.945677 2 N s 162 -2.268884 7 N pz
67 -2.147562 3 O pz 43 -2.065805 2 N py
Vector 142 Occ=0.000000D+00 E= 9.351813D-01
MO Center= -1.8D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.478703 5 C s 192 -5.968362 9 C s
104 -5.302371 5 C pz 249 -5.209176 11 N pz
128 -4.937957 6 N s 196 3.850753 9 C s
155 3.707897 7 N s 195 -3.572536 9 C pz
37 3.394816 2 N s 247 3.297340 11 N px
Vector 143 Occ=0.000000D+00 E= 9.590109D-01
MO Center= -2.5D-01, -6.3D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.662607 7 N s 37 -5.717037 2 N s
104 5.351161 5 C pz 132 -5.022755 6 N s
246 4.684980 11 N s 250 4.408715 11 N s
196 -4.308841 9 C s 105 3.778443 5 C s
192 -3.156864 9 C s 41 -3.122490 2 N s
Vector 144 Occ=0.000000D+00 E= 9.882786D-01
MO Center= -1.9D-01, -7.1D-01, 6.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.594639 7 N s 132 -5.581839 6 N s
192 -4.441354 9 C s 246 4.227058 11 N s
101 4.113086 5 C s 128 -3.144522 6 N s
250 2.880409 11 N s 155 2.346221 7 N s
37 -2.239678 2 N s 104 2.047384 5 C pz
Vector 145 Occ=0.000000D+00 E= 1.004523D+00
MO Center= 3.7D-03, -2.3D-01, 2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.491647 9 C s 101 8.292087 5 C s
159 7.374432 7 N s 132 -6.612141 6 N s
249 -5.919479 11 N pz 128 3.470164 6 N s
103 -3.409244 5 C py 41 -3.126934 2 N s
105 3.081760 5 C s 68 2.729825 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021647D+00
MO Center= 9.7D-02, 2.7D-01, -3.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.836384 7 N s 132 -6.156028 6 N s
128 5.962035 6 N s 194 -4.420430 9 C py
158 -4.379805 7 N pz 161 -4.178909 7 N py
156 2.913506 7 N px 155 -2.889208 7 N s
192 -2.902708 9 C s 252 -2.895267 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036638D+00
MO Center= 1.8D-01, 1.5D-01, -3.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.124208 7 N s 192 -2.594771 9 C s
175 -1.984344 8 H s 101 1.919265 5 C s
132 -1.787600 6 N s 252 1.717203 11 N py
266 1.685393 12 H s 42 -1.571893 2 N px
68 -1.578257 3 O s 161 1.531987 7 N py
Vector 148 Occ=0.000000D+00 E= 1.054423D+00
MO Center= 2.2D-01, 7.4D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.304117 6 N s 158 -5.457420 7 N pz
192 -4.061522 9 C s 41 -3.998643 2 N s
156 3.479459 7 N px 159 3.205853 7 N s
266 3.117805 12 H s 68 2.965141 3 O s
194 -2.909941 9 C py 252 2.788063 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074511D+00
MO Center= 2.6D-01, -3.6D-01, -3.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.006526 11 N s 246 5.955576 11 N s
194 4.771806 9 C py 266 -3.872258 12 H s
101 3.223586 5 C s 192 -2.766812 9 C s
253 -2.772290 11 N pz 175 2.555649 8 H s
41 -2.490129 2 N s 37 -2.290851 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083723D+00
MO Center= 9.8D-02, 1.4D-01, -8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.120755 5 C s 159 4.833956 7 N s
155 3.831981 7 N s 246 -3.623127 11 N s
128 -3.406447 6 N s 250 -3.278987 11 N s
132 -2.990110 6 N s 175 -2.517814 8 H s
249 -2.468037 11 N pz 266 2.476952 12 H s
Vector 151 Occ=0.000000D+00 E= 1.129441D+00
MO Center= -2.1D-01, -3.3D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.850661 9 C s 41 4.019709 2 N s
248 -3.982965 11 N py 68 -3.398238 3 O s
103 3.415076 5 C py 155 3.377788 7 N s
249 2.987530 11 N pz 194 -2.800937 9 C py
39 -2.770615 2 N py 101 -2.578841 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169708D+00
MO Center= 2.2D-01, 5.4D-01, -5.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.383023 6 N s 41 -5.240849 2 N s
159 -4.979068 7 N s 14 4.711708 1 O s
101 3.931852 5 C s 175 -3.628336 8 H s
103 -3.114381 5 C py 43 2.773643 2 N py
219 -2.754719 10 O s 249 -2.762057 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.179240D+00
MO Center= 1.7D-01, 5.8D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.320049 2 N s 132 2.282121 6 N s
68 -1.742444 3 O s 14 -1.641472 1 O s
44 1.562462 2 N pz 159 -1.504563 7 N s
175 -1.253347 8 H s 249 -1.244151 11 N pz
266 -1.203149 12 H s 219 -1.191822 10 O s
Vector 154 Occ=0.000000D+00 E= 1.232047D+00
MO Center= -4.1D-01, -1.5D-01, 5.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.455362 3 O s 41 -7.345585 2 N s
132 4.718555 6 N s 159 -3.678684 7 N s
64 -3.202252 3 O s 42 3.131771 2 N px
248 -2.991822 11 N py 250 -2.963003 11 N s
194 -2.661186 9 C py 44 -2.412039 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242329D+00
MO Center= -5.5D-02, -4.3D-01, 4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.741382 2 N s 14 -9.283107 1 O s
68 -3.569015 3 O s 10 3.481117 1 O s
132 -3.370650 6 N s 159 3.109772 7 N s
43 -3.059512 2 N py 108 -2.787818 5 C pz
196 -2.494208 9 C s 64 2.441179 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266726D+00
MO Center= 2.7D-01, 3.9D-01, -6.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.729765 2 N s 14 -3.941126 1 O s
159 3.265792 7 N s 157 -3.212298 7 N py
161 -3.179146 7 N py 250 -3.191689 11 N s
196 -3.055348 9 C s 192 -3.034471 9 C s
132 -2.934262 6 N s 10 2.794298 1 O s
Vector 157 Occ=0.000000D+00 E= 1.279292D+00
MO Center= -3.7D-02, -2.6D-01, 2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.459211 1 O s 192 -7.344236 9 C s
43 6.770740 2 N py 68 -5.912931 3 O s
41 -5.384800 2 N s 101 -4.949148 5 C s
155 4.178089 7 N s 42 -4.051885 2 N px
157 -3.540266 7 N py 248 3.349970 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308731D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.830621 9 C s 159 5.681868 7 N s
105 4.926132 5 C s 132 -4.601294 6 N s
175 -3.664705 8 H s 157 3.360905 7 N py
161 3.292963 7 N py 103 2.930738 5 C py
135 2.942943 6 N pz 195 2.877489 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.316840D+00
MO Center= -1.1D-01, -5.7D-01, 3.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.115133 9 C s 68 -4.613260 3 O s
246 -4.342798 11 N s 41 3.824955 2 N s
37 3.574599 2 N s 248 -3.148894 11 N py
219 -3.049185 10 O s 250 -2.250047 11 N s
252 -1.965060 11 N py 43 1.707806 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324284D+00
MO Center= -3.9D-01, -3.9D-01, 6.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.287362 2 N s 68 -7.361490 3 O s
132 -4.183472 6 N s 192 4.169827 9 C s
159 3.697822 7 N s 219 -3.278966 10 O s
104 -2.828382 5 C pz 64 2.512566 3 O s
108 -2.508043 5 C pz 252 -2.292745 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358948D+00
MO Center= 1.2D-01, 1.4D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.711374 2 N s 101 -7.240720 5 C s
192 6.934130 9 C s 104 -5.581154 5 C pz
103 5.158861 5 C py 219 -5.160454 10 O s
40 -4.572686 2 N pz 41 3.551923 2 N s
105 -3.288839 5 C s 195 -2.837297 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366346D+00
MO Center= -1.4D-01, -5.3D-01, 4.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.611867 2 N s 101 -8.324680 5 C s
104 -8.310728 5 C pz 68 5.486714 3 O s
105 -5.047837 5 C s 39 4.997839 2 N py
102 4.433268 5 C px 196 4.289425 9 C s
40 -3.888223 2 N pz 159 -3.805817 7 N s
Vector 163 Occ=0.000000D+00 E= 1.393408D+00
MO Center= 3.1D-01, 1.7D-01, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.422746 6 N s 68 6.889442 3 O s
219 -6.778673 10 O s 14 -6.377192 1 O s
159 -6.190033 7 N s 195 -5.821612 9 C pz
192 5.408755 9 C s 43 -5.310070 2 N py
128 -5.087465 6 N s 223 -4.580732 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395354D+00
MO Center= 2.9D-02, 1.3D-02, -7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.361975 5 C s 128 -5.170409 6 N s
14 4.615449 1 O s 68 -4.445137 3 O s
246 -3.325536 11 N s 248 -3.318330 11 N py
105 3.197350 5 C s 43 3.014642 2 N py
42 -2.954842 2 N px 266 -2.955834 12 H s
Vector 165 Occ=0.000000D+00 E= 1.444481D+00
MO Center= -2.7D-01, -6.5D-01, 7.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.259780 5 C s 246 -5.665046 11 N s
103 -4.660461 5 C py 40 3.614662 2 N pz
249 -3.581582 11 N pz 37 -3.271012 2 N s
38 -3.145537 2 N px 250 -3.126508 11 N s
102 2.744659 5 C px 104 -2.515846 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476588D+00
MO Center= -2.7D-01, -4.7D-02, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.365808 5 C s 128 -7.542089 6 N s
37 -5.566368 2 N s 155 3.999568 7 N s
41 -2.866479 2 N s 132 -2.807911 6 N s
131 2.752529 6 N pz 40 2.057544 2 N pz
252 -2.028506 11 N py 161 -1.963327 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504237D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.566732 6 N s 101 -5.514574 5 C s
155 -4.373514 7 N s 105 -3.402407 5 C s
196 3.201658 9 C s 246 -3.041780 11 N s
37 2.933833 2 N s 132 2.609529 6 N s
41 -2.542052 2 N s 219 -2.513206 10 O s
Vector 168 Occ=0.000000D+00 E= 1.542359D+00
MO Center= 1.8D-01, -2.3D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.126638 5 C s 37 6.749357 2 N s
41 5.629185 2 N s 265 -4.264538 12 H s
246 4.173826 11 N s 250 -3.779500 11 N s
155 3.705200 7 N s 159 -3.432332 7 N s
195 3.245612 9 C pz 248 -3.227382 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603724D+00
MO Center= -1.1D-01, 1.1D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.286927 5 C s 246 -7.931061 11 N s
192 6.696977 9 C s 132 -5.209028 6 N s
159 4.740536 7 N s 128 -4.665917 6 N s
103 3.275501 5 C py 248 -3.178538 11 N py
130 3.132704 6 N py 250 -2.808774 11 N s
Vector 170 Occ=0.000000D+00 E= 1.619612D+00
MO Center= -3.5D-01, -3.7D-01, 6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.913371 6 N s 128 5.679640 6 N s
103 -4.651951 5 C py 159 -4.531613 7 N s
246 -4.465259 11 N s 130 -2.764551 6 N py
192 2.777097 9 C s 37 -2.706180 2 N s
195 2.533333 9 C pz 14 -2.198081 1 O s
Vector 171 Occ=0.000000D+00 E= 1.628406D+00
MO Center= 5.0D-01, 4.0D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.553865 7 N s 192 -11.144006 9 C s
246 10.525038 11 N s 128 -7.506378 6 N s
195 -6.648039 9 C pz 132 -5.664524 6 N s
103 5.072165 5 C py 250 4.706870 11 N s
101 -3.943891 5 C s 193 3.860223 9 C px
Vector 172 Occ=0.000000D+00 E= 1.659845D+00
MO Center= 2.0D-01, -2.1D-01, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.550341 11 N s 159 7.009225 7 N s
132 -6.685582 6 N s 155 -4.367987 7 N s
192 -4.171253 9 C s 101 -3.530904 5 C s
105 -3.148886 5 C s 161 -2.936248 7 N py
265 -2.676424 12 H s 162 2.520461 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694765D+00
MO Center= -2.8D-01, 3.0D-01, 3.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.366124 7 N s 132 -15.435147 6 N s
155 -12.074939 7 N s 128 10.957722 6 N s
196 -5.533880 9 C s 135 5.463595 6 N pz
246 5.478984 11 N s 131 -5.000357 6 N pz
158 -4.523666 7 N pz 162 4.244400 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738610D+00
MO Center= -1.6D-01, 6.1D-01, 1.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.739724 11 N s 174 4.172478 8 H s
155 -3.258560 7 N s 195 -3.187672 9 C pz
157 -3.154784 7 N py 161 -3.154582 7 N py
101 -2.855973 5 C s 196 -2.815548 9 C s
132 2.718280 6 N s 192 -2.724498 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762059D+00
MO Center= 1.3D-02, -3.9D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.055110 2 N s 101 -2.666157 5 C s
250 -2.043671 11 N s 192 2.027021 9 C s
64 -1.890537 3 O s 104 -1.775880 5 C pz
44 -1.600869 2 N pz 39 1.501697 2 N py
10 -1.457828 1 O s 196 1.391834 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786436D+00
MO Center= 6.0D-01, 4.7D-02, -8.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.977346 13 H s 10 2.824784 1 O s
192 -2.359666 9 C s 101 2.063300 5 C s
37 -2.017036 2 N s 155 1.726351 7 N s
11 -1.640379 1 O px 207 -1.562988 9 C d 0
128 -1.276657 6 N s 196 -1.227205 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805624D+00
MO Center= -1.7D-01, -3.5D-01, 2.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.391284 6 N s 159 6.423183 7 N s
155 -5.240874 7 N s 132 -4.519046 6 N s
275 3.570538 13 H s 131 -3.113634 6 N pz
37 -3.011736 2 N s 68 -3.018360 3 O s
64 2.804858 3 O s 104 2.624949 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866559D+00
MO Center= -7.3D-03, 2.4D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.638579 6 N s 41 -4.337192 2 N s
250 4.102842 11 N s 83 3.982290 4 H s
64 -3.934544 3 O s 159 -3.647379 7 N s
108 3.563492 5 C pz 174 3.515319 8 H s
195 -3.487785 9 C pz 219 -3.501069 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907656D+00
MO Center= -1.6D-01, -3.0D-01, 3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.287159 5 C s 250 -5.018959 11 N s
37 -4.477968 2 N s 159 4.272861 7 N s
265 -4.177695 12 H s 105 3.713764 5 C s
10 3.630076 1 O s 103 -3.490550 5 C py
40 2.846277 2 N pz 275 -2.728913 13 H s
Vector 180 Occ=0.000000D+00 E= 1.949953D+00
MO Center= -4.2D-01, -7.5D-01, 9.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.295569 6 N s 83 3.912509 4 H s
275 3.674049 13 H s 10 -3.504798 1 O s
101 3.329956 5 C s 64 -3.259234 3 O s
155 2.279937 7 N s 67 -2.087481 3 O pz
104 -2.077600 5 C pz 265 -2.031525 12 H s
Vector 181 Occ=0.000000D+00 E= 2.006859D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.003361 1 O s 39 5.591080 2 N py
37 -3.712096 2 N s 41 3.501992 2 N s
12 3.089623 1 O py 38 -2.730750 2 N px
103 -2.725659 5 C py 128 2.485416 6 N s
159 2.301191 7 N s 64 -2.078511 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047112D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.383196 3 O s 41 6.864961 2 N s
37 -6.779243 2 N s 38 3.797445 2 N px
40 -3.703684 2 N pz 65 3.410299 3 O px
246 2.601613 11 N s 103 2.548988 5 C py
196 -2.502897 9 C s 39 -2.322204 2 N py
Vector 183 Occ=0.000000D+00 E= 2.145474D+00
MO Center= -3.3D-01, -1.1D+00, 9.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.040800 2 N s 37 -4.090650 2 N s
68 -3.305086 3 O s 196 -3.064037 9 C s
108 -2.740508 5 C pz 159 -2.335178 7 N s
12 2.274085 1 O py 10 2.187361 1 O s
83 2.121557 4 H s 132 2.033023 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170979D+00
MO Center= 3.9D-01, 4.5D-01, -8.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.789402 2 N s 132 -1.961492 6 N s
206 -1.819602 9 C d -1 249 1.634331 11 N pz
115 -1.594752 5 C d -1 174 -1.581622 8 H s
221 -1.566830 10 O py 107 1.555442 5 C py
14 -1.515325 1 O s 196 -1.366512 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210453D+00
MO Center= -7.2D-02, -4.4D-01, 2.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.410630 6 N s 159 -2.861529 7 N s
196 2.386084 9 C s 10 2.071430 1 O s
105 -1.922247 5 C s 246 -1.796793 11 N s
64 -1.744107 3 O s 118 1.728530 5 C d 2
103 -1.599918 5 C py 116 1.550296 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280267D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.783298 10 O s 192 9.431130 9 C s
195 -5.001360 9 C pz 159 -4.780945 7 N s
222 -4.680347 10 O pz 223 -4.654436 10 O s
132 4.101716 6 N s 104 -3.487258 5 C pz
128 -3.182494 6 N s 155 2.953860 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322626D+00
MO Center= -3.8D-01, -9.3D-01, 9.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.049820 1 O s 43 2.863787 2 N py
192 -2.492221 9 C s 68 -2.097594 3 O s
219 1.658037 10 O s 67 1.434186 3 O pz
44 1.396370 2 N pz 107 -1.355509 5 C py
41 -1.312546 2 N s 12 1.201898 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391292D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.417866 9 C px 192 1.104181 9 C s
14 -1.080352 1 O s 41 1.084304 2 N s
43 -0.973684 2 N py 185 -0.942754 9 C px
276 -0.855055 13 H s 42 0.764316 2 N px
191 0.721541 9 C pz 68 0.706608 3 O s
Vector 189 Occ=0.000000D+00 E= 2.441812D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.190695 2 N s 68 -3.493383 3 O s
14 -2.932374 1 O s 37 1.893020 2 N s
101 -1.887415 5 C s 83 1.836355 4 H s
108 -1.791728 5 C pz 44 1.702083 2 N pz
107 1.618176 5 C py 275 1.594407 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481910D+00
MO Center= -6.2D-02, -2.2D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.018403 3 O s 42 1.901906 2 N px
14 -1.730189 1 O s 43 -1.431029 2 N py
159 1.409323 7 N s 132 -1.269560 6 N s
98 1.131453 5 C px 250 -1.059004 11 N s
265 -1.000152 12 H s 130 0.778932 6 N py
Vector 191 Occ=0.000000D+00 E= 2.601820D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.623149 7 N s 265 4.411887 12 H s
132 4.278505 6 N s 248 4.178052 11 N py
105 -3.836803 5 C s 174 -3.769625 8 H s
101 -3.744611 5 C s 157 3.522355 7 N py
250 2.829233 11 N s 196 2.137848 9 C s
Vector 192 Occ=0.000000D+00 E= 2.775972D+00
MO Center= 2.7D-01, 9.2D-01, -8.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.546513 7 N s 132 -7.544518 6 N s
250 6.717887 11 N s 192 -6.021064 9 C s
246 4.914525 11 N s 174 4.517646 8 H s
41 -4.319167 2 N s 157 -4.284459 7 N py
248 3.421834 11 N py 101 -3.043417 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832370D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.793236 6 N s 159 -0.795250 7 N s
250 -0.762219 11 N s 128 0.743147 6 N s
200 -0.670912 9 C d -2 41 0.666066 2 N s
275 -0.510043 13 H s 109 0.496160 5 C d -2
195 0.444276 9 C pz 113 -0.424002 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858261D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.624466 11 N s 132 -1.213379 6 N s
159 1.096117 7 N s 192 -1.081883 9 C s
64 1.010220 3 O s 103 0.883937 5 C py
41 0.838466 2 N s 38 0.674764 2 N px
10 -0.666813 1 O s 130 0.654057 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876504D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.873539 11 N s 246 -3.088726 11 N s
159 -2.973910 7 N s 192 2.707636 9 C s
132 2.418972 6 N s 128 -2.401476 6 N s
155 2.357285 7 N s 105 -2.340879 5 C s
219 -2.070413 10 O s 196 1.902286 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912233D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.255655 7 N s 101 1.073141 5 C s
132 -0.941383 6 N s 192 -0.922251 9 C s
250 -0.668880 11 N s 135 0.634479 6 N pz
105 0.604606 5 C s 37 -0.575106 2 N s
200 -0.556371 9 C d -2 83 0.546987 4 H s
Vector 197 Occ=0.000000D+00 E= 2.942507D+00
MO Center= 3.2D-01, -1.2D-02, -5.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.429183 5 C s 128 -2.667515 6 N s
37 -2.331320 2 N s 41 2.267533 2 N s
246 -2.019166 11 N s 155 2.003466 7 N s
132 -1.457058 6 N s 190 -1.410291 9 C py
223 -1.355343 10 O s 250 1.348188 11 N s
Vector 198 Occ=0.000000D+00 E= 3.004504D+00
MO Center= 3.6D-01, 5.1D-01, -8.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.152878 7 N s 128 4.013895 6 N s
103 -2.706774 5 C py 37 -1.876519 2 N s
130 -1.719167 6 N py 249 -1.632946 11 N pz
250 -1.619190 11 N s 99 -1.588729 5 C py
190 1.496003 9 C py 41 1.406014 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009495D+00
MO Center= 4.5D-01, 4.7D-01, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.968299 7 N s 128 -2.336285 6 N s
103 1.486816 5 C py 190 -1.204140 9 C py
249 1.143715 11 N pz 37 1.136162 2 N s
41 -1.081750 2 N s 130 1.082946 6 N py
250 0.964140 11 N s 99 0.939296 5 C py
Vector 200 Occ=0.000000D+00 E= 3.082745D+00
MO Center= 5.0D-01, 4.1D-01, -1.0D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.876475 7 N s 250 -2.080995 11 N s
101 1.964882 5 C s 157 -1.704920 7 N py
206 -1.584003 9 C d -1 194 -1.565143 9 C py
132 -1.434337 6 N s 161 -1.316079 7 N py
198 -1.188303 9 C py 174 1.103148 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119252D+00
MO Center= 4.3D-01, 4.6D-03, -7.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -2.997047 9 C s 128 2.822507 6 N s
132 2.726142 6 N s 37 -2.279808 2 N s
265 2.210197 12 H s 103 -2.195203 5 C py
248 2.001404 11 N py 159 -1.813262 7 N s
99 -1.793155 5 C py 250 1.510531 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133553D+00
MO Center= 1.9D-01, 6.9D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.460155 5 C s 159 -3.453630 7 N s
192 -3.364110 9 C s 249 -3.197426 11 N pz
104 -2.341681 5 C pz 132 2.265425 6 N s
41 -2.159331 2 N s 196 1.814707 9 C s
246 -1.801565 11 N s 247 1.752024 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183345D+00
MO Center= 2.6D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.887718 7 N px 148 -0.732811 7 N px
159 -0.725415 7 N s 154 0.587314 7 N pz
132 0.559259 6 N s 14 -0.512480 1 O s
177 0.497811 8 H px 250 0.493888 11 N s
125 0.488848 6 N px 129 -0.479505 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224597D+00
MO Center= -3.3D-03, 6.0D-02, -2.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.248348 11 N s 250 3.231667 11 N s
248 2.847973 11 N py 101 -2.736061 5 C s
104 2.532654 5 C pz 37 -2.284891 2 N s
265 2.196192 12 H s 159 -2.079925 7 N s
132 1.975719 6 N s 40 1.860405 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.235126D+00
MO Center= -9.8D-03, 6.3D-02, 2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.042011 2 N s 250 -4.069655 11 N s
132 -3.800092 6 N s 248 -3.786322 11 N py
155 -2.728513 7 N s 196 -2.531716 9 C s
37 -2.503439 2 N s 161 -2.380703 7 N py
105 2.233760 5 C s 265 -2.199997 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302824D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.422403 11 N s 219 -3.952845 10 O s
37 -3.513013 2 N s 195 -2.971676 9 C pz
248 2.868170 11 N py 191 -2.550856 9 C pz
104 2.002804 5 C pz 100 1.761079 5 C pz
155 1.692501 7 N s 194 1.563206 9 C py
Vector 207 Occ=0.000000D+00 E= 3.333189D+00
MO Center= 6.8D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.775916 11 N px 268 0.687950 12 H px
246 0.649481 11 N s 41 -0.637897 2 N s
239 -0.639529 11 N px 38 -0.625133 2 N px
248 0.595704 11 N py 250 0.574355 11 N s
132 0.518536 6 N s 245 0.493189 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398562D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.790947 2 N s 14 -1.217975 1 O s
38 1.185782 2 N px 34 -1.010756 2 N px
43 -0.955573 2 N py 132 0.922425 6 N s
101 -0.887527 5 C s 246 0.844911 11 N s
159 -0.837415 7 N s 36 -0.792112 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425873D+00
MO Center= -4.8D-01, -2.4D-01, 8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.682799 2 N s 246 2.612179 11 N s
159 -2.543072 7 N s 132 2.189643 6 N s
101 -2.015827 5 C s 195 -1.118155 9 C pz
223 -1.121751 10 O s 135 -1.040508 6 N pz
68 -0.898483 3 O s 250 0.895710 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433428D+00
MO Center= -3.0D-01, 5.7D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.317966 2 N s 246 1.467079 11 N s
159 -1.323858 7 N s 132 1.174769 6 N s
101 -1.074471 5 C s 108 -0.849598 5 C pz
125 0.786899 6 N px 68 -0.772617 3 O s
196 -0.771629 9 C s 14 -0.695764 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466830D+00
MO Center= -6.3D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.715989 7 N s 132 -2.978758 6 N s
135 1.927995 6 N pz 101 1.718857 5 C s
39 -1.405475 2 N py 134 -1.410704 6 N py
43 -1.114908 2 N py 252 1.101203 11 N py
246 1.059641 11 N s 265 -1.058214 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500789D+00
MO Center= 8.7D-02, 2.9D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.150202 6 N s 159 -4.263252 7 N s
192 1.696742 9 C s 175 -1.516315 8 H s
161 1.497280 7 N py 162 -1.502801 7 N pz
219 -1.297743 10 O s 266 1.268951 12 H s
196 1.181352 9 C s 135 -1.135674 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537274D+00
MO Center= -6.9D-01, -5.5D-01, 1.7D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.512346 7 N s 41 -1.225538 2 N s
132 -0.971697 6 N s 250 -0.951737 11 N s
86 -0.864864 4 H px 44 -0.857653 2 N pz
266 0.859505 12 H s 104 0.804167 5 C pz
37 -0.755524 2 N s 249 0.749272 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565014D+00
MO Center= -2.0D-02, -2.6D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.757046 7 N s 132 -3.256720 6 N s
192 -1.416694 9 C s 249 1.322710 11 N pz
104 1.283821 5 C pz 266 1.220427 12 H s
247 -1.184871 11 N px 68 -1.120244 3 O s
219 1.050734 10 O s 135 1.009289 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575267D+00
MO Center= -1.0D-01, 2.4D-01, -2.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.023119 6 N s 159 -1.933087 7 N s
249 -1.014045 11 N pz 192 0.970886 9 C s
156 0.724810 7 N px 152 -0.711782 7 N px
68 0.689368 3 O s 246 -0.691433 11 N s
102 0.673019 5 C px 219 -0.647319 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629560D+00
MO Center= 6.6D-01, -3.9D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.105358 11 N px 249 0.849858 11 N pz
243 -0.831578 11 N px 268 0.722088 12 H px
239 0.639682 11 N px 159 0.600346 7 N s
132 -0.568822 6 N s 41 0.549301 2 N s
102 -0.529597 5 C px 271 -0.529368 12 H px
Vector 217 Occ=0.000000D+00 E= 3.635475D+00
MO Center= -3.1D-01, -3.8D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.848873 2 N s 132 3.257080 6 N s
159 -3.056873 7 N s 101 -2.864595 5 C s
105 -2.694109 5 C s 155 2.398566 7 N s
41 2.175016 2 N s 196 2.162372 9 C s
104 -1.991666 5 C pz 192 1.926175 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700502D+00
MO Center= -6.0D-03, -9.5D-02, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.006849 5 C s 37 -2.725798 2 N s
159 2.497603 7 N s 155 -2.264731 7 N s
192 2.113127 9 C s 266 -1.742960 12 H s
105 1.695300 5 C s 104 1.645902 5 C pz
115 -1.579028 5 C d -1 248 -1.586510 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719786D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.760794 7 N s 101 1.715482 5 C s
276 -1.647804 13 H s 14 1.355106 1 O s
246 -1.359660 11 N s 159 1.289337 7 N s
266 -1.254632 12 H s 41 -1.161334 2 N s
128 1.067859 6 N s 132 -1.044368 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730613D+00
MO Center= -3.4D-01, 4.9D-01, 5.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.727846 2 N s 246 -2.372807 11 N s
192 2.122973 9 C s 159 -1.813000 7 N s
196 1.776191 9 C s 105 -1.628729 5 C s
104 -1.565722 5 C pz 14 -1.410486 1 O s
101 -1.209992 5 C s 84 1.194546 4 H s
Vector 221 Occ=0.000000D+00 E= 3.743663D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.596334 11 N s 155 -2.531769 7 N s
132 2.486023 6 N s 192 2.375112 9 C s
159 -1.913085 7 N s 128 1.821964 6 N s
84 -1.704280 4 H s 101 1.481722 5 C s
103 -1.468959 5 C py 104 -1.370044 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835387D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.675469 9 C s 248 -2.811612 11 N py
246 -2.687421 11 N s 101 2.554490 5 C s
159 -2.111106 7 N s 196 1.969075 9 C s
132 1.957334 6 N s 157 1.851659 7 N py
128 -1.837218 6 N s 252 -1.731915 11 N py
Vector 223 Occ=0.000000D+00 E= 3.848585D+00
MO Center= 3.4D-01, -1.0D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.651924 7 N s 132 5.367855 6 N s
101 -4.486145 5 C s 105 -2.760532 5 C s
249 2.738967 11 N pz 250 2.210246 11 N s
196 2.053638 9 C s 246 1.920742 11 N s
158 -1.866427 7 N pz 135 -1.825768 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.915564D+00
MO Center= -4.3D-01, -4.1D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.969255 6 N s 159 -4.227463 7 N s
246 -2.187307 11 N s 250 -2.010576 11 N s
192 1.713068 9 C s 128 1.651093 6 N s
196 1.645459 9 C s 10 -1.528004 1 O s
155 -1.470078 7 N s 35 -1.451281 2 N py
Vector 225 Occ=0.000000D+00 E= 4.088047D+00
MO Center= -2.8D-01, -2.8D-04, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.232285 6 N s 101 -2.549207 5 C s
159 2.199924 7 N s 155 -2.146511 7 N s
132 -1.435590 6 N s 158 -1.425064 7 N pz
246 -1.305661 11 N s 103 -1.268569 5 C py
41 1.251701 2 N s 131 -1.178312 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262821D+00
MO Center= -3.3D-01, 2.0D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.757389 6 N s 159 5.021751 7 N s
155 -4.116469 7 N s 132 -3.921361 6 N s
37 -2.283957 2 N s 158 -2.039557 7 N pz
131 -1.680937 6 N pz 192 1.550194 9 C s
99 -1.502628 5 C py 41 1.387691 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316646D+00
MO Center= -6.9D-02, 1.4D+00, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.298805 6 N s 155 -1.297036 7 N s
128 1.276299 6 N s 159 1.242575 7 N s
192 1.018895 9 C s 196 -0.960360 9 C s
105 0.893388 5 C s 219 -0.701056 10 O s
165 0.662838 7 N d 0 246 -0.530472 11 N s
Vector 228 Occ=0.000000D+00 E= 4.325798D+00
MO Center= 2.9D-01, 1.1D+00, -9.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.345721 6 N s 159 -2.869002 7 N s
192 -2.366341 9 C s 196 2.123973 9 C s
105 -2.089897 5 C s 155 2.070009 7 N s
219 1.885421 10 O s 174 -1.486422 8 H s
128 -1.296817 6 N s 246 1.174365 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363190D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.802947 5 C s 37 -4.442297 2 N s
155 2.324628 7 N s 159 -2.144204 7 N s
103 -1.847655 5 C py 128 -1.733203 6 N s
40 1.469970 2 N pz 246 -1.448573 11 N s
158 1.437336 7 N pz 131 1.186713 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412746D+00
MO Center= -2.7D-01, 9.8D-01, 7.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.560057 6 N d -2 163 0.453623 7 N d -2
140 -0.427325 6 N d 2 137 0.420235 6 N d -1
42 0.392774 2 N px 141 -0.390260 6 N d -2
10 0.348437 1 O s 275 -0.333451 13 H s
47 0.325583 2 N d 0 101 0.307128 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459263D+00
MO Center= 8.4D-02, -3.2D-01, -2.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.582120 2 N py 256 0.584951 11 N d 0
102 0.563345 5 C px 67 0.543561 3 O pz
39 0.515698 2 N py 14 0.492964 1 O s
10 0.481339 1 O s 54 0.482583 2 N d 2
49 -0.476973 2 N d 2 38 -0.441655 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484092D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.652919 5 C s 41 0.642813 2 N s
45 0.554088 2 N d -2 50 -0.520631 2 N d -2
64 0.499848 3 O s 159 -0.365761 7 N s
46 0.363603 2 N d -1 40 -0.347817 2 N pz
136 0.326595 6 N d -2 167 0.319218 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.527106D+00
MO Center= -1.5D-01, 2.9D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.950818 5 C s 128 -4.768574 6 N s
103 1.836003 5 C py 155 1.804668 7 N s
246 -1.438843 11 N s 252 -1.239338 11 N py
130 1.096066 6 N py 37 -0.972795 2 N s
196 0.968842 9 C s 131 0.941854 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543049D+00
MO Center= -8.0D-02, 3.2D-01, 1.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.422650 5 C s 128 -1.077196 6 N s
41 -0.562790 2 N s 246 -0.556532 11 N s
129 -0.543420 6 N px 138 -0.489252 6 N d 0
47 0.486615 2 N d 0 170 0.474176 7 N d 0
10 0.468351 1 O s 158 0.467417 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573129D+00
MO Center= -1.0D-01, -9.4D-01, 7.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.073023 5 C s 37 -2.147726 2 N s
246 -2.079501 11 N s 128 -2.056047 6 N s
105 1.695321 5 C s 14 -1.272098 1 O s
9 -1.080546 1 O pz 192 1.021540 9 C s
250 -1.016358 11 N s 43 -0.999898 2 N py
Vector 236 Occ=0.000000D+00 E= 4.576541D+00
MO Center= -5.9D-02, 6.4D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.191249 5 C s 105 1.281938 5 C s
41 1.230649 2 N s 196 -1.176171 9 C s
68 -1.111741 3 O s 128 -1.017786 6 N s
37 -0.940106 2 N s 108 -0.893984 5 C pz
42 -0.803642 2 N px 44 0.739290 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605480D+00
MO Center= -6.3D-01, -3.7D-01, 1.0D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.393987 5 C s 128 -2.806189 6 N s
105 2.543987 5 C s 196 -2.227442 9 C s
155 2.174397 7 N s 68 -1.711169 3 O s
159 -1.580824 7 N s 108 -1.425425 5 C pz
37 -1.399628 2 N s 42 -1.356292 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625786D+00
MO Center= 3.5D-01, 5.1D-01, -8.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.331284 6 N s 159 -2.889014 7 N s
155 2.697979 7 N s 246 -2.203707 11 N s
130 -1.588892 6 N py 134 1.535812 6 N py
135 -1.426517 6 N pz 131 1.373120 6 N pz
158 1.263877 7 N pz 195 -1.266303 9 C pz
Vector 239 Occ=0.000000D+00 E= 4.651172D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.962741 10 O px 212 -0.771624 10 O px
220 -0.694260 10 O px 101 -0.661109 5 C s
218 0.578574 10 O pz 214 -0.466405 10 O pz
43 0.432344 2 N py 222 -0.427061 10 O pz
52 0.403268 2 N d 0 224 0.396340 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676344D+00
MO Center= 3.2D-02, -1.2D-01, -1.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.630651 11 N s 101 -0.570238 5 C s
105 -0.554256 5 C s 108 0.543710 5 C pz
250 0.543771 11 N s 196 0.525213 9 C s
52 0.520504 2 N d 0 141 -0.510158 6 N d -2
114 -0.495612 5 C d -2 192 -0.494863 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691585D+00
MO Center= -2.8D-01, 1.1D+00, 5.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.209396 6 N s 159 -5.174704 7 N s
155 -2.075434 7 N s 37 -2.047945 2 N s
192 1.952261 9 C s 103 -1.590458 5 C py
130 -1.579343 6 N py 128 1.501617 6 N s
195 1.351572 9 C pz 162 -1.298006 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735331D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.016416 5 C s 216 0.779642 10 O px
105 0.646366 5 C s 37 -0.612574 2 N s
212 -0.608910 10 O px 132 -0.540365 6 N s
116 -0.519441 5 C d 0 259 -0.515121 11 N d -2
263 0.495871 11 N d 2 128 -0.490026 6 N s
Vector 243 Occ=0.000000D+00 E= 4.769164D+00
MO Center= -4.2D-01, -5.8D-01, 9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.138084 5 C s 105 1.297495 5 C s
246 -1.215107 11 N s 41 -1.062828 2 N s
159 0.987161 7 N s 104 -0.874952 5 C pz
132 -0.865671 6 N s 250 -0.704233 11 N s
44 0.685731 2 N pz 61 -0.620866 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806009D+00
MO Center= 1.5D-01, 1.1D+00, -6.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.556012 7 N s 132 2.505697 6 N s
105 -2.271792 5 C s 128 -1.977303 6 N s
159 -1.900581 7 N s 192 -1.845470 9 C s
104 -1.418784 5 C pz 196 1.367624 9 C s
195 -1.266351 9 C pz 250 1.259418 11 N s
Vector 245 Occ=0.000000D+00 E= 4.830294D+00
MO Center= 4.2D-01, -1.9D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.670024 5 C s 41 -2.272096 2 N s
37 -1.950967 2 N s 128 -1.710491 6 N s
132 1.631531 6 N s 104 1.480467 5 C pz
40 1.318802 2 N pz 103 -1.147825 5 C py
155 1.144060 7 N s 260 1.029031 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.883101D+00
MO Center= 6.2D-01, -3.4D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.231712 5 C s 246 -1.559563 11 N s
41 -1.322409 2 N s 248 1.174036 11 N py
266 1.125999 12 H s 261 -0.982747 11 N d 0
37 -0.964849 2 N s 196 0.957539 9 C s
262 -0.867868 11 N d 1 249 -0.818079 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.944396D+00
MO Center= -3.4D-01, 4.7D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.006687 2 N s 159 -1.881128 7 N s
128 -1.865114 6 N s 132 1.842833 6 N s
10 1.250926 1 O s 131 1.177344 6 N pz
104 -1.049665 5 C pz 39 0.951775 2 N py
103 0.931942 5 C py 135 -0.830443 6 N pz
Vector 248 Occ=0.000000D+00 E= 4.992422D+00
MO Center= -2.9D-01, 4.9D-01, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.491343 6 N s 159 -3.411858 7 N s
155 2.176771 7 N s 246 2.068541 11 N s
158 1.892596 7 N pz 131 1.801151 6 N pz
128 -1.511599 6 N s 101 -1.465260 5 C s
130 -1.467138 6 N py 64 -1.301265 3 O s
Vector 249 Occ=0.000000D+00 E= 4.996728D+00
MO Center= -2.1D-01, -8.3D-01, 6.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.515999 6 N s 159 -1.359088 7 N s
132 1.277955 6 N s 10 -1.183305 1 O s
103 -1.039555 5 C py 130 -1.011422 6 N py
260 -0.989630 11 N d -1 118 0.974464 5 C d 2
194 0.979020 9 C py 249 -0.975839 11 N pz
Vector 250 Occ=0.000000D+00 E= 5.085998D+00
MO Center= 5.5D-02, 2.4D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.469166 5 C pz 265 2.244184 12 H s
155 -2.212462 7 N s 250 2.058739 11 N s
41 -2.040199 2 N s 37 -1.965052 2 N s
105 -1.649770 5 C s 248 1.639518 11 N py
108 1.452498 5 C pz 246 1.436877 11 N s
Vector 251 Occ=0.000000D+00 E= 5.139599D+00
MO Center= 4.8D-01, 5.0D-01, -1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.522114 7 N s 132 -2.591134 6 N s
194 -1.734668 9 C py 157 -1.684392 7 N py
174 1.602310 8 H s 37 -1.415664 2 N s
206 -1.343269 9 C d -1 250 -1.333618 11 N s
245 1.251656 11 N pz 161 -1.206268 7 N py
Vector 252 Occ=0.000000D+00 E= 5.211742D+00
MO Center= -6.5D-01, -7.2D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.044455 3 O s 159 1.837127 7 N s
132 -1.660169 6 N s 68 -1.638359 3 O s
100 -1.118035 5 C pz 36 -1.083723 2 N pz
83 -1.018144 4 H s 61 0.896902 3 O px
265 -0.867003 12 H s 115 0.857103 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329525D+00
MO Center= -7.1D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933612 9 C s 14 1.764857 1 O s
155 -1.636104 7 N s 10 -1.575770 1 O s
68 -1.568835 3 O s 101 1.118188 5 C s
174 1.116004 8 H s 196 1.064618 9 C s
37 -1.041535 2 N s 64 1.034968 3 O s
Vector 254 Occ=0.000000D+00 E= 5.421449D+00
MO Center= 9.2D-02, 4.0D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.907974 7 N s 265 2.770794 12 H s
174 -2.544765 8 H s 128 -2.428199 6 N s
250 2.419033 11 N s 249 1.540285 11 N pz
248 1.521437 11 N py 14 1.434471 1 O s
172 -1.437422 7 N d 2 101 -1.402673 5 C s
Vector 255 Occ=0.000000D+00 E= 5.559979D+00
MO Center= 2.3D-01, -4.5D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.113365 7 N s 132 -4.647400 6 N s
246 4.649642 11 N s 68 -2.219635 3 O s
196 -1.760207 9 C s 161 -1.716179 7 N py
192 -1.588583 9 C s 14 1.451442 1 O s
128 -1.348207 6 N s 155 -1.325951 7 N s
Vector 256 Occ=0.000000D+00 E= 5.597195D+00
MO Center= -2.1D-01, 7.9D-01, 2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.114330 6 N s 246 -1.807982 11 N s
159 -1.536189 7 N s 103 -1.500310 5 C py
154 -1.069395 7 N pz 132 1.052170 6 N s
14 -1.004031 1 O s 127 -0.987500 6 N pz
153 0.991984 7 N py 68 0.976026 3 O s
Vector 257 Occ=0.000000D+00 E= 5.768076D+00
MO Center= 6.2D-01, 2.2D-01, -1.1D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.299131 7 N s 132 5.165537 6 N s
219 -4.907730 10 O s 192 3.736936 9 C s
196 3.019858 9 C s 41 -2.273002 2 N s
105 -2.239105 5 C s 191 -2.201202 9 C pz
195 -1.920296 9 C pz 218 -1.683400 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822288D+00
MO Center= -7.8D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.457131 3 O pz 159 -1.389917 7 N s
132 1.297311 6 N s 219 1.262431 10 O s
68 1.194930 3 O s 34 -1.074727 2 N px
41 -1.007102 2 N s 36 0.927820 2 N pz
8 0.916748 1 O py 59 -0.857839 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858542D+00
MO Center= 2.4D-01, -4.8D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.643439 10 O s 192 -2.493660 9 C s
159 2.467352 7 N s 104 2.245933 5 C pz
132 -2.143749 6 N s 105 2.021417 5 C s
196 -1.912571 9 C s 191 1.818760 9 C pz
37 -1.806517 2 N s 246 1.682027 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411406D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.853628 10 O d -2 228 0.560984 10 O d -1
231 -0.474669 10 O d 2 232 -0.456212 10 O d -2
233 -0.299856 10 O d -1 236 0.254312 10 O d 2
205 0.221026 9 C d -2 206 0.143846 9 C d -1
247 0.122816 11 N px 230 0.121699 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454545D+00
MO Center= -8.9D-01, -9.9D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.836733 7 N s 10 0.698897 1 O s
40 0.696992 2 N pz 39 0.688917 2 N py
103 -0.671589 5 C py 72 0.599932 3 O d -2
38 -0.569439 2 N px 128 0.555482 6 N s
73 0.526340 3 O d -1 37 -0.515380 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467656D+00
MO Center= 8.0D-01, 2.5D-02, -1.3D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.352658 9 C s 101 1.271810 5 C s
159 -1.268987 7 N s 132 1.111760 6 N s
41 -1.050083 2 N s 155 1.005082 7 N s
195 -0.975663 9 C pz 219 -0.946330 10 O s
128 -0.802386 6 N s 105 -0.788424 5 C s
Vector 263 Occ=0.000000D+00 E= 6.478317D+00
MO Center= 2.3D-01, -1.1D+00, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.100808 5 C s 105 1.754847 5 C s
246 -1.396338 11 N s 196 -1.212848 9 C s
37 -1.161443 2 N s 195 1.154252 9 C pz
219 1.080425 10 O s 155 -0.792674 7 N s
250 -0.769668 11 N s 41 -0.739525 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505972D+00
MO Center= -6.1D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.058396 11 N s 41 -0.832623 2 N s
155 0.778133 7 N s 159 -0.759669 7 N s
19 0.727121 1 O d -1 73 -0.708401 3 O d -1
10 -0.652671 1 O s 128 -0.612425 6 N s
246 0.549030 11 N s 108 0.533428 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.523683D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.890907 5 C s 37 1.742247 2 N s
41 1.292952 2 N s 105 -1.181648 5 C s
196 0.784332 9 C s 39 0.758667 2 N py
104 -0.681585 5 C pz 132 0.670508 6 N s
14 -0.661242 1 O s 76 0.651029 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.626885D+00
MO Center= -1.2D+00, -7.7D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.582843 3 O s 159 -1.109139 7 N s
128 -0.993314 6 N s 68 0.968476 3 O s
65 0.963174 3 O px 246 0.888812 11 N s
103 0.833943 5 C py 40 -0.736214 2 N pz
72 0.725795 3 O d -2 83 -0.728090 4 H s
Vector 267 Occ=0.000000D+00 E= 6.676996D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.856031 10 O d 0 234 -0.659646 10 O d 0
230 -0.538119 10 O d 1 220 -0.493543 10 O px
10 0.489203 1 O s 207 -0.478203 9 C d 0
159 -0.423881 7 N s 231 -0.425685 10 O d 2
235 0.413967 10 O d 1 14 0.341336 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690535D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.787169 7 N s 10 1.705011 1 O s
41 1.450806 2 N s 39 1.355516 2 N py
101 -1.169971 5 C s 14 1.160928 1 O s
104 -1.112356 5 C pz 132 1.091056 6 N s
40 -1.079226 2 N pz 11 -1.059054 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765612D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.735168 3 O s 68 2.709532 3 O s
39 -1.642604 2 N py 159 -1.636186 7 N s
14 -1.531434 1 O s 37 -1.526157 2 N s
38 1.403556 2 N px 10 -1.250401 1 O s
65 1.228012 3 O px 83 -1.156209 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777584D+00
MO Center= -2.6D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.222098 2 N s 10 -2.227874 1 O s
14 -1.889620 1 O s 43 -1.069966 2 N py
192 1.058007 9 C s 196 0.999014 9 C s
132 0.934829 6 N s 103 0.843368 5 C py
12 -0.836113 1 O py 275 0.819166 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853366D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.535243 9 C s 219 -2.560167 10 O s
132 2.315816 6 N s 159 -2.143901 7 N s
223 -1.695961 10 O s 222 -1.511073 10 O pz
196 1.195630 9 C s 250 -1.094310 11 N s
246 -1.052958 11 N s 230 0.884516 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898745D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.301258 9 C d -1 221 1.067628 10 O py
228 -0.964572 10 O d -1 233 0.942613 10 O d -1
246 0.828364 11 N s 248 0.824865 11 N py
205 -0.631178 9 C d -2 192 -0.616236 9 C s
157 0.520127 7 N py 155 -0.502169 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990249D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481771 1 O s 68 -2.412545 3 O s
275 1.721622 13 H s 12 1.648802 1 O py
43 1.618356 2 N py 39 1.262656 2 N py
67 1.254850 3 O pz 159 1.192029 7 N s
38 -1.174850 2 N px 132 -1.098232 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033549D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.822722 2 N s 83 -1.657303 4 H s
67 1.551527 3 O pz 159 1.503121 7 N s
132 -1.180603 6 N s 68 -1.065966 3 O s
12 -0.959710 1 O py 64 0.833865 3 O s
275 -0.829200 13 H s 91 0.765465 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.352794D+01
MO Center= 8.9D-02, 1.2D-02, -1.4D-01, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.037430 5 C s 92 -1.841288 5 C s
101 -1.690437 5 C s 246 1.276371 11 N s
192 -1.185120 9 C s 37 1.051142 2 N s
184 0.974910 9 C s 183 -0.881148 9 C s
97 -0.875008 5 C s 219 0.854620 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372848D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.058257 9 C s 183 -1.845317 9 C s
219 1.747491 10 O s 192 -1.251348 9 C s
196 1.105755 9 C s 188 -1.069415 9 C s
105 -1.021426 5 C s 93 -0.985755 5 C s
195 0.938433 9 C pz 92 0.883395 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498791D+01
MO Center= -2.0D-01, 6.3D-01, 7.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423570 5 C s 147 -1.384664 7 N s
146 1.302803 7 N s 29 -1.289148 2 N s
28 1.210324 2 N s 120 -1.154904 6 N s
119 1.087176 6 N s 128 -0.892702 6 N s
250 -0.857500 11 N s 192 0.804482 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517103D+01
MO Center= -2.5D-01, 1.5D-01, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.730461 2 N s 28 1.615611 2 N s
147 1.382712 7 N s 146 -1.293838 7 N s
192 -0.636485 9 C s 250 0.636541 11 N s
104 0.565878 5 C pz 41 -0.540058 2 N s
33 0.507103 2 N s 37 -0.490203 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520573D+01
MO Center= 3.7D-02, 5.1D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.374837 6 N s 238 -1.354868 11 N s
119 1.286045 6 N s 237 1.269308 11 N s
147 0.993094 7 N s 146 -0.928486 7 N s
128 -0.870110 6 N s 103 0.760890 5 C py
29 0.755397 2 N s 159 -0.724666 7 N s
Vector 280 Occ=0.000000D+00 E= 3.528663D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.721251 11 N s 237 1.608576 11 N s
120 1.354700 6 N s 119 -1.264105 6 N s
246 -1.028186 11 N s 128 0.892590 6 N s
147 -0.668269 7 N s 195 0.640829 9 C pz
146 0.623308 7 N s 105 0.618985 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953008D+01
MO Center= -6.1D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.204305 2 N s 2 1.798477 1 O s
1 -1.720359 1 O s 56 1.507300 3 O s
55 -1.442087 3 O s 14 -1.095563 1 O s
68 -0.835382 3 O s 10 0.695348 1 O s
64 0.536745 3 O s 108 -0.538793 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956549D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.786788 3 O s 55 1.707994 3 O s
2 1.513097 1 O s 1 -1.446116 1 O s
68 1.087611 3 O s 14 -0.887799 1 O s
64 -0.782716 3 O s 10 0.673037 1 O s
132 0.655502 6 N s 43 -0.642272 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967051D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339809 10 O s 210 2.235196 10 O s
195 -0.744548 9 C pz 219 -0.702132 10 O s
128 -0.533523 6 N s 223 -0.443772 10 O s
215 0.423937 10 O s 155 0.407581 7 N s
193 0.401909 9 C px 105 -0.391821 5 C s
center of mass
--------------
x = 0.06074575 y = -0.01658272 z = -0.13191820
moments of inertia (a.u.)
------------------
1722.889648279862 -130.045039297579 531.561445306394
-130.045039297579 1365.229166224441 504.465701988436
531.561445306394 504.465701988436 981.946268900603
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.427807 -1.829318 -1.829318 3.230828
1 0 1 0 -0.500146 1.225008 1.225008 -2.950162
1 0 0 1 1.119758 3.791447 3.791447 -6.463136
2 2 0 0 -31.005927 -96.188852 -96.188852 161.371777
2 1 1 0 3.034554 -32.044335 -32.044335 67.123224
2 1 0 1 -6.766022 134.715518 134.715518 -276.197057
2 0 2 0 -10.257254 -187.625019 -187.625019 364.992784
2 0 1 1 -11.534889 126.805952 126.805952 -265.146793
2 0 0 2 -14.772861 -283.413731 -283.413731 552.054601
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096931 -4.052591 2.359706 0.000051 -0.000083 -0.000156
2 N -0.962717 -1.682953 2.255610 0.000032 -0.000270 0.000028
3 O -2.698090 -0.855451 3.884981 -0.000191 0.000284 0.000451
4 H -2.049283 -1.037620 5.620679 -0.000160 0.000014 -0.000047
5 C -0.164210 -0.254395 0.394731 0.000263 -0.000413 -0.000276
6 N -0.784835 2.351342 0.391802 0.000004 0.000384 0.000106
7 N 0.152761 3.208283 -1.573759 -0.000097 -0.000518 -0.000150
8 H -0.033618 5.098309 -2.026348 0.000249 -0.000085 -0.000121
9 C 1.597784 1.250336 -3.161191 -0.000227 0.000162 0.000180
10 O 2.646812 1.635255 -5.053153 -0.000152 -0.000162 0.000363
11 N 1.221397 -0.880867 -1.632923 0.000107 0.000814 -0.000492
12 H 1.958464 -2.605771 -2.065872 0.000071 -0.000087 0.000100
13 H -1.446751 -5.169060 2.989781 0.000051 -0.000041 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.00 |
----------------------------------------
| WALL | 0.03 | 27.05 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -522.55942630 -1.2D-05 0.00060 0.00016 0.00712 0.01720 4305.0
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33617 0.00015
2 Stretch 1 13 0.98511 -0.00001
3 Stretch 2 3 1.33360 0.00060
4 Stretch 2 5 1.31138 0.00034
5 Stretch 3 4 0.98529 -0.00010
6 Stretch 5 6 1.41747 0.00010
7 Stretch 5 11 1.34121 -0.00008
8 Stretch 6 7 1.23842 -0.00005
9 Stretch 7 8 1.03315 -0.00008
10 Stretch 7 9 1.53749 -0.00041
11 Stretch 9 10 1.16276 -0.00041
12 Stretch 9 11 1.40200 -0.00048
13 Stretch 11 12 1.01872 0.00008
14 Bend 1 2 3 121.17203 0.00014
15 Bend 1 2 5 117.48165 -0.00011
16 Bend 2 1 13 109.15765 0.00006
17 Bend 2 3 4 109.30704 0.00012
18 Bend 2 5 6 119.13950 0.00005
19 Bend 2 5 11 129.37632 0.00014
20 Bend 3 2 5 121.20422 -0.00003
21 Bend 5 6 7 105.32539 -0.00026
22 Bend 5 11 9 109.89603 0.00012
23 Bend 5 11 12 127.64070 -0.00010
24 Bend 6 5 11 111.48404 -0.00018
25 Bend 6 7 8 120.72580 0.00006
26 Bend 6 7 9 114.29165 0.00013
27 Bend 7 9 10 126.14521 -0.00004
28 Bend 7 9 11 98.99016 0.00020
29 Bend 8 7 9 124.97311 -0.00019
30 Bend 9 11 12 122.45501 -0.00001
31 Bend 10 9 11 134.86328 -0.00016
32 Torsion 1 2 3 4 58.58705 -0.00002
33 Torsion 1 2 5 6 -172.20657 -0.00001
34 Torsion 1 2 5 11 7.93812 -0.00002
35 Torsion 2 5 6 7 -178.69395 0.00002
36 Torsion 2 5 11 9 178.97685 -0.00002
37 Torsion 2 5 11 12 -2.05900 -0.00003
38 Torsion 3 2 1 13 31.23714 -0.00002
39 Torsion 3 2 5 6 12.07791 -0.00001
40 Torsion 3 2 5 11 -167.77739 -0.00001
41 Torsion 4 3 2 5 -125.85569 -0.00003
42 Torsion 5 2 1 13 -144.47984 -0.00001
43 Torsion 5 6 7 8 -179.94218 0.00004
44 Torsion 5 6 7 9 -1.00569 -0.00002
45 Torsion 5 11 9 7 0.27166 0.00002
46 Torsion 5 11 9 10 179.84968 -0.00001
47 Torsion 6 5 11 9 -0.88733 -0.00003
48 Torsion 6 5 11 12 178.07682 -0.00003
49 Torsion 6 7 9 10 -179.12182 0.00003
50 Torsion 6 7 9 11 0.50780 0.00001
51 Torsion 7 6 5 11 1.18585 0.00003
52 Torsion 7 9 11 12 -178.75628 0.00002
53 Torsion 8 7 9 10 -0.23751 -0.00003
54 Torsion 8 7 9 11 179.39211 -0.00005
55 Torsion 10 9 11 12 0.82174 -0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4307.0
Time prior to 1st pass: 4307.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594196088 -9.92D+02 5.35D-05 7.02D-05 4320.2
d= 0,ls=0.0,diis 2 -522.5594297822 -1.02D-05 1.35D-05 5.67D-06 4333.0
d= 0,ls=0.0,diis 3 -522.5594278279 1.95D-06 9.15D-06 2.36D-05 4346.3
d= 0,ls=0.0,diis 4 -522.5594303707 -2.54D-06 2.20D-06 6.53D-07 4359.5
d= 0,ls=0.0,diis 5 -522.5594304273 -5.66D-08 1.13D-06 1.73D-07 4372.9
Total DFT energy = -522.559430427339
One electron energy = -1615.669687654922
Coulomb energy = 688.992162953717
Exchange-Corr. energy = -65.101693138499
Nuclear repulsion energy = 469.219787412365
Numeric. integr. density = 65.999998458669
Total iterative time = 65.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962495D+01
MO Center= -5.2D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029952 1 O s 41 -0.027412 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961771D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032663 2 N s 68 0.029829 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953997D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495153D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487721D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485665D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031516 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480119D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075202D+01
MO Center= -8.7D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073571D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633313D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362992 2 N s 6 0.279759 1 O s
60 0.265672 3 O s 41 0.241424 2 N s
10 0.216948 1 O s 64 0.200143 3 O s
37 0.169895 2 N s 14 -0.157734 1 O s
68 -0.138561 3 O s 29 -0.130000 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568928D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330035 7 N s 124 0.310879 6 N s
128 0.177315 6 N s 155 0.174604 7 N s
188 0.134572 9 C s 97 0.130539 5 C s
242 0.126652 11 N s 246 0.125753 11 N s
147 -0.119551 7 N s 120 -0.112903 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495323D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377747 3 O s 6 0.367365 1 O s
64 -0.319924 3 O s 10 0.310191 1 O s
68 0.174555 3 O s 14 -0.162422 1 O s
56 0.130392 3 O s 2 -0.126649 1 O s
35 -0.108709 2 N py 43 -0.104111 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487035D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456692 10 O s 219 0.316210 10 O s
188 0.261609 9 C s 211 -0.158717 10 O s
124 -0.118802 6 N s 218 0.103220 10 O pz
184 -0.099278 9 C s 210 -0.099304 10 O s
191 -0.090844 9 C pz 187 -0.086018 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402754D+00
MO Center= 3.1D-01, -5.4D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.379990 11 N s 246 0.252607 11 N s
97 0.239632 5 C s 151 -0.198809 7 N s
238 -0.139189 11 N s 6 -0.115711 1 O s
124 -0.109193 6 N s 10 -0.099529 1 O s
215 -0.098781 10 O s 93 -0.089530 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320423D+00
MO Center= -2.1D-01, -4.6D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252139 2 N s 97 0.214590 5 C s
242 -0.212271 11 N s 37 0.209137 2 N s
60 -0.197391 3 O s 246 -0.179706 11 N s
64 -0.173258 3 O s 6 -0.168444 1 O s
41 -0.148160 2 N s 10 -0.136304 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214276D+00
MO Center= -7.6D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309061 7 N s 124 -0.266805 6 N s
155 0.267994 7 N s 128 -0.255011 6 N s
33 0.186821 2 N s 37 0.142083 2 N s
196 0.134597 9 C s 99 -0.130704 5 C py
41 -0.122617 2 N s 6 -0.120311 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110279D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.360989 7 N s 132 -0.286540 6 N s
188 -0.219600 9 C s 196 -0.206339 9 C s
244 -0.153792 11 N py 242 0.150987 11 N s
105 0.143165 5 C s 154 0.143015 7 N pz
126 0.133639 6 N py 192 -0.129337 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085799D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235393 5 C s 33 -0.176545 2 N s
63 0.168371 3 O pz 37 -0.141244 2 N s
245 0.140710 11 N pz 60 0.135757 3 O s
64 0.126753 3 O s 101 0.117050 5 C s
36 -0.114755 2 N pz 59 0.113593 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061942D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241195 1 O py 35 -0.179956 2 N py
4 0.161495 1 O py 12 0.142554 1 O py
63 0.140262 3 O pz 34 0.137332 2 N px
31 -0.117802 2 N py 275 -0.117842 13 H s
153 -0.108098 7 N py 274 -0.106795 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024111D+00
MO Center= -4.4D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194946 5 C pz 245 -0.194917 11 N pz
63 0.156375 3 O pz 188 0.152027 9 C s
34 0.148980 2 N px 96 0.132724 5 C pz
243 0.132536 11 N px 241 -0.131445 11 N pz
59 0.105233 3 O pz 36 -0.101975 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808861D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184722 7 N py 36 0.170649 2 N pz
99 0.167772 5 C py 127 0.165491 6 N pz
128 0.137162 6 N s 126 -0.135580 6 N py
174 0.132402 8 H s 149 0.128120 7 N py
154 -0.120395 7 N pz 32 0.115485 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529903D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158087 2 N py 98 0.151863 5 C px
125 0.135159 6 N px 36 0.133156 2 N pz
154 0.124835 7 N pz 61 0.118547 3 O px
31 0.103335 2 N py 40 0.097533 2 N pz
94 0.097907 5 C px 129 0.096601 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425828D-01
MO Center= 5.6D-01, 3.0D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258450 11 N py 153 0.198258 7 N py
190 -0.189046 9 C py 265 -0.187562 12 H s
240 0.175951 11 N py 159 0.143570 7 N s
149 0.132403 7 N py 264 -0.131902 12 H s
186 -0.128962 9 C py 248 0.114001 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122741D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183628 7 N px 61 -0.147337 3 O px
64 0.140322 3 O s 125 0.129376 6 N px
36 -0.128644 2 N pz 156 0.126804 7 N px
148 0.118618 7 N px 127 0.108841 6 N pz
189 0.105614 9 C px 35 -0.104750 2 N py
Vector 25 Occ=2.000000D+00 E=-8.817349D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274687 1 O px 10 0.268536 1 O s
11 0.197700 1 O px 6 0.195234 1 O s
3 0.190406 1 O px 63 -0.177131 3 O pz
64 0.173917 3 O s 37 -0.149719 2 N s
60 0.142504 3 O s 275 -0.132874 13 H s
Vector 26 Occ=2.000000D+00 E=-8.549976D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432918 10 O s 215 0.294615 10 O s
218 -0.286853 10 O pz 188 -0.222938 9 C s
214 -0.207529 10 O pz 192 -0.184400 9 C s
216 0.168964 10 O px 191 0.163148 9 C pz
222 -0.148899 10 O pz 212 0.121818 10 O px
Vector 27 Occ=2.000000D+00 E=-8.196666D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185635 10 O px 189 0.178913 9 C px
125 -0.161691 6 N px 243 0.160844 11 N px
152 -0.151271 7 N px 220 0.141307 10 O px
212 0.125056 10 O px 247 0.124761 11 N px
185 0.120858 9 C px 129 -0.119487 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012606D-01
MO Center= -4.7D-01, -7.2D-01, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.222398 3 O px 9 0.212365 1 O pz
64 0.202796 3 O s 13 0.180289 1 O pz
65 -0.159273 3 O px 57 -0.154122 3 O px
5 0.145768 1 O pz 10 -0.139517 1 O s
34 0.129950 2 N px 60 0.114468 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933334D-01
MO Center= -1.7D-01, 8.9D-01, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372609 6 N s 124 0.215901 6 N s
126 0.180474 6 N py 127 0.167975 6 N pz
217 0.165390 10 O py 125 -0.152178 6 N px
101 -0.149276 5 C s 155 -0.141298 7 N s
130 0.129236 6 N py 221 0.123698 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751207D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273727 1 O pz 13 0.241823 1 O pz
5 0.187497 1 O pz 243 -0.147880 11 N px
98 -0.144594 5 C px 7 0.125793 1 O px
216 0.118520 10 O px 247 -0.111126 11 N px
102 -0.110267 5 C px 152 0.104182 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677196D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362866 3 O py 66 0.314483 3 O py
58 0.249623 3 O py 7 -0.144468 1 O px
105 -0.136484 5 C s 132 -0.135006 6 N s
128 -0.125374 6 N s 101 -0.123989 5 C s
159 0.120799 7 N s 11 -0.115898 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039331D-01
MO Center= 9.3D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355295 10 O py 221 0.286929 10 O py
213 0.244340 10 O py 128 -0.165384 6 N s
159 -0.162907 7 N s 41 0.146759 2 N s
216 -0.117983 10 O px 127 -0.115931 6 N pz
154 0.110501 7 N pz 153 0.092347 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803977D-01
MO Center= 7.5D-02, -5.4D-01, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194303 11 N px 34 0.183604 2 N px
247 -0.170765 11 N px 9 -0.166565 1 O pz
13 -0.162926 1 O pz 38 0.162700 2 N px
216 0.150424 10 O px 239 -0.128880 11 N px
245 -0.125668 11 N pz 36 0.124065 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.651451D-01
MO Center= -1.2D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240556 6 N px 125 0.236016 6 N px
156 -0.231890 7 N px 152 -0.221260 7 N px
34 -0.178576 2 N px 38 -0.169403 2 N px
121 0.155494 6 N px 148 -0.144334 7 N px
131 0.140027 6 N pz 158 -0.139968 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087762D-01
MO Center= -6.6D-02, 2.2D-01, 4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415392 5 C px 98 0.304753 5 C px
129 -0.276459 6 N px 104 0.264369 5 C pz
125 -0.211546 6 N px 94 0.193063 5 C px
100 0.186240 5 C pz 156 0.180702 7 N px
38 -0.177333 2 N px 40 -0.177487 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677821D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493490 9 C px 189 0.326747 9 C px
195 0.288536 9 C pz 247 -0.261583 11 N px
220 -0.248075 10 O px 102 0.223334 5 C px
216 -0.210121 10 O px 185 0.208640 9 C px
191 0.191717 9 C pz 243 -0.168788 11 N px
Vector 37 Occ=0.000000D+00 E=-3.490534D-01
MO Center= -6.2D-01, -9.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.371864 2 N s 68 -0.740439 3 O s
37 0.627248 2 N s 64 -0.512378 3 O s
132 -0.453317 6 N s 84 0.410823 4 H s
10 -0.315711 1 O s 14 -0.311759 1 O s
60 -0.241703 3 O s 65 -0.239048 3 O px
Vector 38 Occ=0.000000D+00 E=-3.425543D-01
MO Center= -3.8D-01, -9.1D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.586762 6 N s 14 0.548618 1 O s
276 -0.462815 13 H s 10 0.452777 1 O s
68 -0.430159 3 O s 246 0.381029 11 N s
159 0.352976 7 N s 128 -0.309242 6 N s
103 0.287575 5 C py 43 0.283673 2 N py
Vector 39 Occ=0.000000D+00 E=-3.235042D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.851856 6 N s 196 -0.666593 9 C s
41 0.658063 2 N s 155 0.567779 7 N s
37 0.499465 2 N s 192 -0.493091 9 C s
246 0.493672 11 N s 266 -0.413060 12 H s
162 -0.407769 7 N pz 14 -0.364276 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086774D-01
MO Center= -4.6D-01, -4.1D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.151205 2 N s 37 0.887612 2 N s
105 -0.768908 5 C s 159 -0.744799 7 N s
175 0.491822 8 H s 33 0.357955 2 N s
84 -0.357596 4 H s 155 -0.349635 7 N s
250 -0.316809 11 N s 276 -0.314274 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897471D-01
MO Center= -1.0D-02, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.673236 2 N s 175 -0.643787 8 H s
105 0.520291 5 C s 159 0.497997 7 N s
132 -0.481990 6 N s 84 -0.430703 4 H s
155 0.368568 7 N s 176 -0.356202 8 H s
267 0.338895 12 H s 37 0.319590 2 N s
Vector 42 Occ=0.000000D+00 E=-2.850843D-01
MO Center= 7.3D-02, -5.1D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723727 5 C s 276 -0.581549 13 H s
196 0.549826 9 C s 266 -0.532054 12 H s
192 -0.509069 9 C s 108 0.377644 5 C pz
223 -0.377638 10 O s 41 0.370523 2 N s
101 -0.313480 5 C s 135 -0.313084 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581730D-01
MO Center= -3.7D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.311153 6 N s 196 -0.975509 9 C s
159 -0.831184 7 N s 84 0.676101 4 H s
276 -0.591491 13 H s 266 0.557135 12 H s
68 -0.477728 3 O s 250 -0.473987 11 N s
14 0.469308 1 O s 106 0.455996 5 C px
Vector 44 Occ=0.000000D+00 E=-2.428443D-01
MO Center= 1.9D-01, 1.9D-01, -7.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.657249 9 C s 105 -0.851152 5 C s
192 0.832646 9 C s 132 -0.795424 6 N s
108 0.632467 5 C pz 162 0.500024 7 N pz
253 0.477242 11 N pz 250 0.446502 11 N s
199 0.421693 9 C pz 106 0.377790 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385260D-01
MO Center= 2.2D-01, 5.5D-01, 6.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.160140 9 C s 105 -0.985398 5 C s
192 0.851419 9 C s 68 -0.822224 3 O s
14 0.776905 1 O s 84 0.713868 4 H s
107 -0.644535 5 C py 276 -0.636847 13 H s
108 -0.466274 5 C pz 44 0.462908 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.310152D-01
MO Center= 5.0D-01, 3.5D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.469675 5 C pz 41 -1.256097 2 N s
106 -0.960122 5 C px 199 0.643682 9 C pz
276 -0.642612 13 H s 107 -0.627015 5 C py
196 0.608423 9 C s 159 -0.580852 7 N s
223 0.545263 10 O s 14 0.494722 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134562D-01
MO Center= 1.4D-02, -1.7D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.099169 2 N s 132 -1.982758 6 N s
107 1.760520 5 C py 159 1.300294 7 N s
14 -1.146253 1 O s 101 0.979579 5 C s
196 -0.877781 9 C s 108 -0.725679 5 C pz
42 0.445966 2 N px 267 -0.422584 12 H s
Vector 48 Occ=0.000000D+00 E=-1.925108D-01
MO Center= 4.2D-02, 6.2D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.433040 6 N s 159 -6.106866 7 N s
162 -1.921002 7 N pz 135 -1.770092 6 N pz
105 1.660022 5 C s 107 -1.366422 5 C py
161 1.271361 7 N py 41 1.143015 2 N s
196 -1.027983 9 C s 252 0.974881 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899226D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.595275 7 N s 132 3.417861 6 N s
160 1.092671 7 N px 135 -1.028328 6 N pz
162 -0.935827 7 N pz 107 -0.893967 5 C py
134 0.893980 6 N py 253 -0.876890 11 N pz
133 0.825566 6 N px 106 -0.701743 5 C px
Vector 50 Occ=0.000000D+00 E=-1.799983D-01
MO Center= -1.3D-01, -5.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.397458 6 N s 159 -2.339207 7 N s
162 -1.138788 7 N pz 196 -1.119836 9 C s
41 0.970465 2 N s 105 0.931500 5 C s
42 -0.901491 2 N px 276 0.867025 13 H s
251 0.805365 11 N px 14 -0.758255 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718239D-01
MO Center= 2.4D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.820711 5 C pz 159 -2.450326 7 N s
250 1.921811 11 N s 132 1.483965 6 N s
68 1.430440 3 O s 134 1.334362 6 N py
84 -1.311145 4 H s 41 -1.117497 2 N s
162 -1.044814 7 N pz 199 -0.940624 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606908D-01
MO Center= 1.8D-01, -6.7D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.178490 9 C s 159 -1.801240 7 N s
108 1.585352 5 C pz 101 -1.398486 5 C s
198 -1.390949 9 C py 276 1.282790 13 H s
132 1.247083 6 N s 199 0.976755 9 C pz
14 -0.956617 1 O s 161 0.844858 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568447D-01
MO Center= 8.7D-01, -6.2D-01, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.977671 2 N s 252 -1.954564 11 N py
132 1.285699 6 N s 196 -1.179758 9 C s
198 1.167741 9 C py 14 -1.044682 1 O s
108 -1.045621 5 C pz 107 1.010147 5 C py
42 -0.989212 2 N px 68 -0.985642 3 O s
Vector 54 Occ=0.000000D+00 E=-1.529091D-01
MO Center= -2.1D-01, 2.9D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.777944 5 C pz 41 -3.178205 2 N s
196 3.184638 9 C s 106 -2.871183 5 C px
159 -2.801284 7 N s 135 -1.502556 6 N pz
198 1.270720 9 C py 267 1.213728 12 H s
132 1.138849 6 N s 250 1.028643 11 N s
Vector 55 Occ=0.000000D+00 E=-1.481021D-01
MO Center= -6.0D-01, -1.9D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.779023 7 N s 41 4.352877 2 N s
132 -4.095827 6 N s 68 -2.631837 3 O s
44 2.135733 2 N pz 162 1.867243 7 N pz
135 1.427382 6 N pz 108 -1.401620 5 C pz
14 -1.346300 1 O s 85 -1.322641 4 H s
Vector 56 Occ=0.000000D+00 E=-1.290958D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.265982 6 N s 105 2.092278 5 C s
107 1.834391 5 C py 44 1.329994 2 N pz
134 -1.232535 6 N py 159 -1.225388 7 N s
161 1.211407 7 N py 252 -1.101396 11 N py
199 -0.960861 9 C pz 276 -0.942377 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255509D-01
MO Center= -4.3D-02, -8.8D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.395994 6 N s 159 -3.312451 7 N s
105 -2.865852 5 C s 161 1.854275 7 N py
107 1.827299 5 C py 176 -1.688535 8 H s
250 1.573242 11 N s 43 1.563015 2 N py
41 1.538829 2 N s 162 -1.429777 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152254D-01
MO Center= 5.3D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.133969 9 C s 267 -2.560539 12 H s
68 1.827600 3 O s 42 1.738055 2 N px
132 1.441429 6 N s 252 -1.329571 11 N py
159 -1.254902 7 N s 41 -1.224225 2 N s
15 -0.983764 1 O px 199 0.967664 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.135013D-01
MO Center= -6.6D-01, 3.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.653743 11 N s 43 -2.401587 2 N py
14 -2.252349 1 O s 107 1.894827 5 C py
267 1.803816 12 H s 176 -1.685949 8 H s
160 1.363507 7 N px 42 1.315980 2 N px
105 -1.273607 5 C s 161 1.278722 7 N py
Vector 60 Occ=0.000000D+00 E=-1.091168D-01
MO Center= 2.8D-01, 5.5D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.921343 9 C s 108 6.572148 5 C pz
105 -6.383137 5 C s 199 4.392051 9 C pz
132 4.133526 6 N s 41 -4.082523 2 N s
159 -3.727898 7 N s 106 -3.234182 5 C px
107 -2.129454 5 C py 198 -2.104729 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021486D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.570216 5 C s 159 6.839386 7 N s
132 -6.180269 6 N s 196 -6.185084 9 C s
108 -4.069483 5 C pz 199 -3.591293 9 C pz
176 -2.370119 8 H s 106 2.275145 5 C px
107 1.880230 5 C py 135 1.760443 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011337D-01
MO Center= -2.6D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.777659 9 C s 43 4.132381 2 N py
107 -4.138940 5 C py 14 3.237635 1 O s
41 -3.051416 2 N s 267 -2.557159 12 H s
132 -2.452272 6 N s 134 2.046397 6 N py
108 2.010363 5 C pz 42 -1.994666 2 N px
Vector 63 Occ=0.000000D+00 E=-9.223530D-02
MO Center= -3.3D-01, -9.0D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.059235 5 C s 196 -7.285140 9 C s
159 -4.556436 7 N s 132 3.490095 6 N s
135 -3.193149 6 N pz 250 -2.651522 11 N s
107 2.547340 5 C py 199 -2.330449 9 C pz
160 2.257068 7 N px 176 1.987802 8 H s
Vector 64 Occ=0.000000D+00 E=-8.435780D-02
MO Center= -1.3D-01, -8.5D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.933061 9 C s 108 6.676435 5 C pz
41 -5.817766 2 N s 105 -5.110082 5 C s
107 -5.075028 5 C py 44 -3.202277 2 N pz
159 -3.213949 7 N s 68 3.038232 3 O s
250 -3.052749 11 N s 199 2.973732 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.095366D-02
MO Center= 1.0D-01, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.808204 5 C px 68 -2.913405 3 O s
14 2.803435 1 O s 132 -2.505133 6 N s
42 -2.448361 2 N px 43 2.151219 2 N py
133 -2.115896 6 N px 251 -2.033257 11 N px
108 1.609420 5 C pz 69 -1.199673 3 O px
Vector 66 Occ=0.000000D+00 E=-6.473683D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.399134 7 N s 105 -5.162716 5 C s
41 4.877450 2 N s 43 -3.588616 2 N py
276 -2.151877 13 H s 44 -1.975062 2 N pz
134 -1.893013 6 N py 14 -1.827062 1 O s
16 -1.793783 1 O py 198 -1.782250 9 C py
Vector 67 Occ=0.000000D+00 E=-5.442511D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.050551 7 N s 105 -7.900508 5 C s
132 -6.772920 6 N s 41 5.088085 2 N s
107 -3.692913 5 C py 250 3.585221 11 N s
43 2.958431 2 N py 162 2.753530 7 N pz
101 -2.471364 5 C s 135 2.154483 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.246672D-02
MO Center= -1.3D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.130380 9 C s 250 -5.346399 11 N s
41 -4.544562 2 N s 132 -4.322164 6 N s
159 2.555271 7 N s 108 2.454941 5 C pz
106 -2.070716 5 C px 267 -2.074585 12 H s
101 2.045388 5 C s 199 2.015801 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.865354D-02
MO Center= -7.2D-02, -8.5D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.022233 9 C s 107 2.701857 5 C py
42 2.576827 2 N px 105 -2.441150 5 C s
253 2.375265 11 N pz 159 2.294424 7 N s
132 -2.279372 6 N s 15 -1.995977 1 O px
250 -1.994307 11 N s 43 -1.968942 2 N py
Vector 70 Occ=0.000000D+00 E=-3.885912D-02
MO Center= -5.9D-02, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.013749 2 N px 276 -2.878698 13 H s
15 -2.527485 1 O px 161 -2.403469 7 N py
267 2.405991 12 H s 198 2.212950 9 C py
43 -2.095891 2 N py 132 -2.019650 6 N s
105 -1.733955 5 C s 106 -1.709135 5 C px
Vector 71 Occ=0.000000D+00 E=-3.681296D-02
MO Center= 3.3D-01, -1.1D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.072307 5 C s 196 -13.575401 9 C s
159 8.149457 7 N s 41 -7.106385 2 N s
108 -5.347313 5 C pz 253 -5.347011 11 N pz
251 3.380571 11 N px 198 3.297333 9 C py
199 -3.190639 9 C pz 134 -3.153719 6 N py
Vector 72 Occ=0.000000D+00 E=-2.956109D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.665144 7 N s 132 9.092430 6 N s
250 6.368949 11 N s 41 -6.154880 2 N s
44 5.094423 2 N pz 14 3.610178 1 O s
135 -3.484483 6 N pz 105 2.510837 5 C s
43 2.493407 2 N py 106 -2.029832 5 C px
Vector 73 Occ=0.000000D+00 E=-2.056444D-02
MO Center= 1.2D-01, 1.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.336746 2 N s 105 -5.805737 5 C s
107 5.440385 5 C py 132 -5.296575 6 N s
108 -5.097819 5 C pz 252 -4.417018 11 N py
198 4.131257 9 C py 159 -3.550793 7 N s
44 -3.487816 2 N pz 266 -2.854957 12 H s
Vector 74 Occ=0.000000D+00 E=-1.560437D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.262396 2 N s 250 -9.561137 11 N s
108 -8.967069 5 C pz 196 -7.888432 9 C s
132 -6.567068 6 N s 105 6.116845 5 C s
159 6.018975 7 N s 106 5.432151 5 C px
135 4.480004 6 N pz 162 3.612550 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.414004D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.536362 11 N s 132 -9.934540 6 N s
108 6.784585 5 C pz 105 -6.417295 5 C s
162 5.274390 7 N pz 196 4.839304 9 C s
198 4.324055 9 C py 161 -3.888937 7 N py
159 3.864589 7 N s 41 -3.753624 2 N s
Vector 76 Occ=0.000000D+00 E= 1.175682D-02
MO Center= -1.9D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.698117 2 N py 107 -8.186937 5 C py
14 8.002491 1 O s 159 7.315672 7 N s
42 -6.560613 2 N px 68 -6.541038 3 O s
250 -5.052533 11 N s 44 4.458677 2 N pz
106 3.884382 5 C px 196 3.389718 9 C s
Vector 77 Occ=0.000000D+00 E= 1.751809D-02
MO Center= -1.8D-01, 3.3D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.195558 2 N s 132 -10.194022 6 N s
107 5.378605 5 C py 196 -5.045230 9 C s
105 4.597941 5 C s 84 -4.246900 4 H s
159 4.193891 7 N s 71 3.781139 3 O pz
133 -2.012631 6 N px 134 1.959848 6 N py
Vector 78 Occ=0.000000D+00 E= 2.991659D-02
MO Center= -1.0D-01, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.657346 6 N s 196 22.221353 9 C s
159 -21.700113 7 N s 41 -16.835373 2 N s
108 16.686574 5 C pz 105 -15.999645 5 C s
107 -7.841840 5 C py 135 -7.416117 6 N pz
106 -6.312284 5 C px 250 4.948640 11 N s
Vector 79 Occ=0.000000D+00 E= 3.630425D-02
MO Center= 7.7D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.073018 7 N s 132 7.470904 6 N s
106 -3.655747 5 C px 197 2.613119 9 C px
41 -2.257352 2 N s 224 -2.192158 10 O px
199 2.108100 9 C pz 162 -2.088957 7 N pz
42 1.808463 2 N px 68 1.749766 3 O s
Vector 80 Occ=0.000000D+00 E= 4.142090D-02
MO Center= 8.7D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.381672 6 N py 43 4.988399 2 N py
266 4.675073 12 H s 252 4.431635 11 N py
250 -3.217435 11 N s 107 -3.145823 5 C py
14 2.941910 1 O s 105 2.809324 5 C s
192 -2.443650 9 C s 161 -2.399002 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630326D-02
MO Center= 3.7D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.020543 7 N s 132 30.129099 6 N s
41 22.509009 2 N s 108 -9.328542 5 C pz
196 -9.004762 9 C s 135 -8.883838 6 N pz
162 -8.345602 7 N pz 14 -7.996084 1 O s
68 -6.180323 3 O s 44 5.868167 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.525825D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.319713 2 N s 223 -7.664564 10 O s
134 4.951620 6 N py 196 -4.843790 9 C s
105 4.716326 5 C s 162 -4.726786 7 N pz
43 4.437915 2 N py 68 -3.832500 3 O s
160 3.512798 7 N px 108 -3.417266 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.277086D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.009810 7 N s 132 -18.875635 6 N s
161 -14.100921 7 N py 250 -10.565188 11 N s
252 -8.517405 11 N py 43 6.410491 2 N py
162 5.173279 7 N pz 44 -4.957380 2 N pz
175 4.880702 8 H s 107 -4.554199 5 C py
Vector 84 Occ=0.000000D+00 E= 8.806096D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.314306 7 N s 132 41.905925 6 N s
105 -22.883049 5 C s 196 21.440424 9 C s
135 -12.365613 6 N pz 162 -11.669588 7 N pz
199 10.407983 9 C pz 108 8.433430 5 C pz
134 7.875686 6 N py 160 6.975487 7 N px
Vector 85 Occ=0.000000D+00 E= 8.915285D-02
MO Center= 5.2D-01, 2.1D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.024638 7 N s 196 25.624372 9 C s
105 -25.163226 5 C s 132 -20.209389 6 N s
108 13.463879 5 C pz 14 -11.048555 1 O s
135 10.398589 6 N pz 134 -9.520848 6 N py
42 8.849487 2 N px 106 -8.777300 5 C px
Vector 86 Occ=0.000000D+00 E= 9.407703D-02
MO Center= 5.6D-01, 6.9D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.686230 7 N s 252 -6.239708 11 N py
105 5.362445 5 C s 266 -4.903934 12 H s
198 -4.295840 9 C py 196 -3.865983 9 C s
132 -3.337094 6 N s 107 3.307381 5 C py
250 -3.015664 11 N s 14 2.993614 1 O s
Vector 87 Occ=0.000000D+00 E= 1.142759D-01
MO Center= 2.1D-01, 3.0D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.834486 7 N s 132 -9.585038 6 N s
68 -4.954920 3 O s 135 3.052835 6 N pz
196 -2.925784 9 C s 162 2.702645 7 N pz
105 2.598579 5 C s 44 2.562023 2 N pz
134 -2.012282 6 N py 14 1.758126 1 O s
Vector 88 Occ=0.000000D+00 E= 1.197189D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.327123 2 N s 159 20.118993 7 N s
132 -19.588836 6 N s 68 -15.271660 3 O s
196 -15.255035 9 C s 14 -14.115355 1 O s
108 -11.039092 5 C pz 105 9.056349 5 C s
44 8.092934 2 N pz 107 7.368215 5 C py
Vector 89 Occ=0.000000D+00 E= 1.537597D-01
MO Center= 5.0D-02, -1.8D-02, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.928420 1 O s 159 -10.164659 7 N s
196 9.106558 9 C s 68 -8.347054 3 O s
132 7.378112 6 N s 43 6.844034 2 N py
105 -6.451681 5 C s 223 -6.410634 10 O s
42 -4.683700 2 N px 108 4.687977 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716364D-01
MO Center= -3.2D-01, -9.2D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.847251 7 N s 132 -38.457994 6 N s
68 -15.295036 3 O s 135 12.699021 6 N pz
196 -12.122492 9 C s 14 11.218736 1 O s
105 9.347577 5 C s 162 8.869291 7 N pz
43 8.611335 2 N py 108 -6.310878 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057514D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.684823 7 N s 132 12.067387 6 N s
14 -6.219839 1 O s 43 -5.786753 2 N py
68 5.434742 3 O s 42 4.382861 2 N px
135 -4.115841 6 N pz 276 -3.454626 13 H s
162 -3.264833 7 N pz 84 3.018129 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157504D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.369941 7 N s 41 12.067673 2 N s
132 -11.362170 6 N s 14 -6.812605 1 O s
196 -6.601158 9 C s 43 -6.521043 2 N py
108 -5.683946 5 C pz 135 5.577796 6 N pz
44 5.085420 2 N pz 134 -5.092216 6 N py
Vector 93 Occ=0.000000D+00 E= 2.421825D-01
MO Center= -1.2D-01, -2.9D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.741660 6 N s 159 -17.250657 7 N s
68 11.438009 3 O s 14 -8.191597 1 O s
41 -7.190942 2 N s 42 6.967159 2 N px
196 6.744411 9 C s 105 -6.408715 5 C s
43 -6.183592 2 N py 108 6.091032 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501030D-01
MO Center= 8.2D-02, -7.3D-01, -7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.350875 11 N s 105 -7.194556 5 C s
14 6.100861 1 O s 252 -5.839338 11 N py
196 5.597368 9 C s 266 -5.558919 12 H s
159 -4.861715 7 N s 253 4.858855 11 N pz
103 4.827575 5 C py 43 4.347297 2 N py
Vector 95 Occ=0.000000D+00 E= 2.689811D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.100371 6 N s 159 -10.877644 7 N s
250 8.074967 11 N s 14 5.923384 1 O s
135 -5.913341 6 N pz 41 -4.916331 2 N s
42 -4.901154 2 N px 175 -4.415584 8 H s
44 4.015677 2 N pz 162 -3.834480 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.735335D-01
MO Center= 4.2D-01, 1.9D-01, -8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.270423 6 N s 276 -2.778692 13 H s
196 2.759129 9 C s 84 -2.654877 4 H s
108 2.592397 5 C pz 175 -2.574459 8 H s
101 2.540477 5 C s 253 2.431537 11 N pz
161 2.387911 7 N py 42 -2.326484 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760351D-01
MO Center= -1.1D-01, 7.0D-02, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.875192 3 O s 250 -4.053699 11 N s
14 -3.571003 1 O s 42 2.940544 2 N px
43 -2.928535 2 N py 101 2.880152 5 C s
266 2.328103 12 H s 159 -2.286569 7 N s
196 2.085655 9 C s 16 -1.388809 1 O py
Vector 98 Occ=0.000000D+00 E= 2.858817D-01
MO Center= 3.9D-01, 4.6D-01, -7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.319425 11 N s 161 -7.581184 7 N py
175 7.387531 8 H s 266 -6.421114 12 H s
105 -6.044663 5 C s 159 -5.843830 7 N s
14 -3.736011 1 O s 104 3.610255 5 C pz
108 3.525374 5 C pz 246 3.400148 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001640D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.540877 1 O s 43 4.901497 2 N py
42 -4.844506 2 N px 68 -4.790016 3 O s
105 4.510229 5 C s 196 -3.761433 9 C s
44 2.635526 2 N pz 175 -2.596136 8 H s
106 2.164514 5 C px 161 2.151768 7 N py
Vector 100 Occ=0.000000D+00 E= 3.171590D-01
MO Center= 1.7D-01, 9.0D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.677014 2 N s 101 -6.094650 5 C s
104 -5.536663 5 C pz 266 -4.644336 12 H s
159 -4.179353 7 N s 108 -4.121328 5 C pz
252 -4.088369 11 N py 37 3.847518 2 N s
192 3.723976 9 C s 251 3.474605 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293543D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.551798 7 N s 105 -8.251335 5 C s
132 -6.043501 6 N s 196 5.537482 9 C s
135 4.910973 6 N pz 250 -4.431742 11 N s
134 -3.576162 6 N py 107 -3.414011 5 C py
198 -2.897904 9 C py 128 2.407874 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393541D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.546429 2 N s 162 1.442699 7 N pz
159 1.357479 7 N s 134 -1.000977 6 N py
160 0.970213 7 N px 266 -0.939230 12 H s
252 -0.872955 11 N py 84 -0.831844 4 H s
128 0.702911 6 N s 101 -0.672934 5 C s
Vector 103 Occ=0.000000D+00 E= 3.547889D-01
MO Center= 3.4D-02, 7.9D-02, -3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.427050 5 C s 250 6.722208 11 N s
159 -6.520745 7 N s 194 5.409260 9 C py
132 3.499037 6 N s 103 -3.142212 5 C py
68 -3.112819 3 O s 249 -2.934910 11 N pz
108 2.860053 5 C pz 37 -2.836051 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664074D-01
MO Center= -2.1D-01, -2.8D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.787936 1 O s 43 5.663117 2 N py
250 5.545165 11 N s 41 -4.888650 2 N s
132 -3.431850 6 N s 195 -3.340003 9 C pz
105 -3.167704 5 C s 107 -3.113715 5 C py
159 3.013640 7 N s 252 2.912744 11 N py
Vector 105 Occ=0.000000D+00 E= 3.751751D-01
MO Center= 3.4D-03, 2.0D-01, -7.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.877701 2 N s 196 -8.058244 9 C s
14 -6.818952 1 O s 68 -6.581807 3 O s
104 5.465178 5 C pz 105 4.990318 5 C s
192 4.632720 9 C s 108 -3.970064 5 C pz
102 -3.280434 5 C px 107 3.121535 5 C py
Vector 106 Occ=0.000000D+00 E= 3.810857D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.649894 5 C s 105 5.262853 5 C s
68 -4.075709 3 O s 103 -3.839817 5 C py
250 -3.632994 11 N s 44 3.183077 2 N pz
107 -2.960380 5 C py 162 2.898061 7 N pz
128 2.768796 6 N s 253 -2.748192 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.161879D-01
MO Center= 7.7D-02, -6.8D-02, -2.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.070772 5 C s 196 -13.126624 9 C s
101 11.028721 5 C s 108 -9.706938 5 C pz
250 -7.740894 11 N s 132 -7.275124 6 N s
44 5.884241 2 N pz 223 5.774903 10 O s
14 5.316932 1 O s 106 5.086900 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205342D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.591091 2 N s 250 -3.079113 11 N s
104 -2.655582 5 C pz 252 -2.590465 11 N py
161 -2.520535 7 N py 175 2.192042 8 H s
155 2.167543 7 N s 160 2.106918 7 N px
105 -2.055493 5 C s 128 -1.951799 6 N s
Vector 109 Occ=0.000000D+00 E= 4.345096D-01
MO Center= -1.1D-01, 2.5D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.727638 2 N s 252 -7.157445 11 N py
161 -6.574172 7 N py 159 -5.701093 7 N s
134 5.636479 6 N py 101 5.564868 5 C s
175 5.094741 8 H s 250 -4.917272 11 N s
128 -4.829093 6 N s 68 -4.769039 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494087D-01
MO Center= -1.7D-01, 6.9D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.931113 2 N py 159 -4.635975 7 N s
41 4.580528 2 N s 135 -3.755538 6 N pz
101 -3.228277 5 C s 42 -3.179433 2 N px
134 2.881087 6 N py 68 -2.841488 3 O s
132 2.800492 6 N s 192 -2.593783 9 C s
Vector 111 Occ=0.000000D+00 E= 4.592560D-01
MO Center= -1.7D-01, 3.0D-03, 8.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.323696 9 C s 223 -6.233801 10 O s
192 5.843569 9 C s 43 -4.401127 2 N py
105 -4.349339 5 C s 68 4.101586 3 O s
101 4.004824 5 C s 132 -3.937433 6 N s
108 3.790173 5 C pz 195 -3.631662 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.809971D-01
MO Center= 3.4D-01, -3.9D-01, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.105890 9 C s 196 6.440071 9 C s
223 -6.354714 10 O s 250 -6.105700 11 N s
101 5.776410 5 C s 252 -3.688420 11 N py
103 3.641546 5 C py 219 -3.549875 10 O s
248 -3.040478 11 N py 195 -2.956228 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852319D-01
MO Center= -6.2D-02, 4.2D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.657799 2 N px 10 -1.372833 1 O s
250 -1.311593 11 N s 253 1.167594 11 N pz
156 1.145032 7 N px 129 -1.129038 6 N px
161 -1.067989 7 N py 132 -1.044388 6 N s
134 1.048485 6 N py 252 -1.047640 11 N py
Vector 114 Occ=0.000000D+00 E= 4.922415D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.446638 6 N s 159 -20.113078 7 N s
41 -12.033752 2 N s 196 8.405824 9 C s
135 -8.262832 6 N pz 108 5.814166 5 C pz
103 -5.686243 5 C py 162 -5.103758 7 N pz
105 -4.052298 5 C s 133 3.925553 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089024D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.275601 7 N s 132 -12.008561 6 N s
105 7.776042 5 C s 41 -4.969971 2 N s
196 -4.953834 9 C s 101 4.795619 5 C s
135 3.438672 6 N pz 161 -3.319872 7 N py
128 -3.227910 6 N s 68 -3.002788 3 O s
Vector 116 Occ=0.000000D+00 E= 5.197064D-01
MO Center= -1.5D-01, 8.5D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.055097 6 N s 159 -17.574331 7 N s
223 -7.505315 10 O s 162 -5.983809 7 N pz
135 -5.245773 6 N pz 250 4.991950 11 N s
105 -4.791408 5 C s 195 -4.798180 9 C pz
134 4.234467 6 N py 41 4.054304 2 N s
Vector 117 Occ=0.000000D+00 E= 5.328332D-01
MO Center= 3.6D-01, 5.7D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.382184 7 N s 132 -11.040950 6 N s
192 -8.336848 9 C s 41 -7.368458 2 N s
196 -7.196871 9 C s 250 6.911150 11 N s
105 4.093635 5 C s 161 -3.954590 7 N py
157 -3.866274 7 N py 195 -3.183785 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.500010D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.918710 7 N s 132 -5.083322 6 N s
196 -2.362789 9 C s 192 -2.230437 9 C s
223 1.674628 10 O s 162 1.622051 7 N pz
135 1.589229 6 N pz 134 -1.363418 6 N py
102 -1.291338 5 C px 41 -1.158065 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633151D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.991136 7 N s 132 -3.406295 6 N s
196 -2.291837 9 C s 194 -2.155054 9 C py
248 1.579716 11 N py 101 -1.414977 5 C s
249 1.418775 11 N pz 67 1.394146 3 O pz
108 -1.380396 5 C pz 156 1.360291 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906322D-01
MO Center= 5.2D-02, -1.9D-02, 8.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.652886 7 N s 132 -11.905131 6 N s
41 -9.200380 2 N s 250 5.783409 11 N s
155 -5.471153 7 N s 162 3.838078 7 N pz
246 -3.445822 11 N s 68 3.321066 3 O s
108 3.223217 5 C pz 130 3.207061 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978114D-01
MO Center= -7.1D-01, -6.3D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.382061 7 N s 37 -3.070584 2 N s
196 -2.551844 9 C s 132 -2.524958 6 N s
101 2.186631 5 C s 68 -2.076388 3 O s
108 -1.699229 5 C pz 103 -1.572668 5 C py
71 -1.532300 3 O pz 106 1.513145 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267740D-01
MO Center= 9.6D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.460960 6 N s 159 -5.939364 7 N s
43 5.695714 2 N py 104 -5.324616 5 C pz
105 -4.978795 5 C s 14 4.932190 1 O s
196 4.813431 9 C s 250 -4.490736 11 N s
101 -3.918095 5 C s 252 -3.632464 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419487D-01
MO Center= 7.1D-02, 2.4D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.511084 6 N s 161 -4.840025 7 N py
250 -4.767902 11 N s 155 -4.266654 7 N s
252 -4.205956 11 N py 175 3.619598 8 H s
266 -3.069946 12 H s 68 -2.773205 3 O s
64 -2.732785 3 O s 103 -2.494193 5 C py
Vector 124 Occ=0.000000D+00 E= 6.492134D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.684271 6 N s 159 -19.301576 7 N s
196 10.204648 9 C s 105 -8.710683 5 C s
192 6.179874 9 C s 246 -5.004881 11 N s
103 -4.496181 5 C py 108 4.371690 5 C pz
162 -4.266833 7 N pz 135 -4.100050 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805785D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.054090 2 N s 132 -4.341224 6 N s
68 3.931890 3 O s 103 3.238497 5 C py
107 3.248390 5 C py 38 2.737414 2 N px
67 -2.604991 3 O pz 14 -2.510344 1 O s
11 -2.378968 1 O px 192 -2.368881 9 C s
Vector 126 Occ=0.000000D+00 E= 6.902601D-01
MO Center= 4.7D-01, 7.5D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.497799 11 N s 196 3.453144 9 C s
195 3.311475 9 C pz 155 -3.051459 7 N s
105 -2.579477 5 C s 14 -2.503057 1 O s
252 -2.508655 11 N py 192 2.385516 9 C s
246 -2.380740 11 N s 132 2.325144 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968066D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.703242 1 O s 41 -5.631363 2 N s
132 4.722094 6 N s 195 -4.723055 9 C pz
223 -4.431392 10 O s 43 4.099367 2 N py
103 -3.907581 5 C py 101 -3.692575 5 C s
39 3.643958 2 N py 107 -3.478367 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022647D-01
MO Center= 7.0D-02, -5.1D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.811125 5 C s 246 -6.722445 11 N s
159 5.779568 7 N s 196 5.256825 9 C s
105 -3.851974 5 C s 132 -3.633624 6 N s
41 -3.553100 2 N s 108 2.774874 5 C pz
40 2.672263 2 N pz 175 -2.185543 8 H s
Vector 129 Occ=0.000000D+00 E= 7.171383D-01
MO Center= 1.7D-01, 4.2D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.264653 7 N s 132 -12.438892 6 N s
196 -9.091806 9 C s 161 -6.968451 7 N py
105 6.375916 5 C s 101 5.991015 5 C s
250 -4.977001 11 N s 41 4.901639 2 N s
108 -4.860466 5 C pz 37 -4.294034 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284968D-01
MO Center= -1.0D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.821670 6 N s 41 5.173873 2 N s
159 -5.141894 7 N s 108 -5.103529 5 C pz
196 -4.660362 9 C s 250 -3.535926 11 N s
192 -3.498505 9 C s 68 -3.290553 3 O s
106 3.278512 5 C px 103 -3.043001 5 C py
Vector 131 Occ=0.000000D+00 E= 7.424252D-01
MO Center= -7.1D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.247607 1 O s 196 -5.714341 9 C s
68 -4.727608 3 O s 192 -4.405680 9 C s
105 3.804259 5 C s 39 3.589741 2 N py
43 3.507606 2 N py 132 -3.085214 6 N s
108 -3.062759 5 C pz 250 2.943033 11 N s
Vector 132 Occ=0.000000D+00 E= 7.706930D-01
MO Center= -3.6D-01, -2.4D-01, 7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.686205 7 N s 132 -11.231596 6 N s
101 6.559447 5 C s 135 5.658357 6 N pz
134 -4.394057 6 N py 162 3.694124 7 N pz
68 -3.330204 3 O s 38 -3.160225 2 N px
246 -2.941091 11 N s 160 -2.502806 7 N px
Vector 133 Occ=0.000000D+00 E= 7.863464D-01
MO Center= 1.8D-01, -6.6D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.292048 6 N s 159 -11.749933 7 N s
192 5.181334 9 C s 101 -4.639290 5 C s
68 4.303143 3 O s 14 -4.212002 1 O s
135 -3.583549 6 N pz 43 -3.029800 2 N py
38 2.636558 2 N px 162 -2.573227 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.965439D-01
MO Center= -3.5D-01, -3.3D-01, 6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.261803 6 N s 159 -10.522081 7 N s
101 6.302659 5 C s 246 -4.999641 11 N s
44 4.633965 2 N pz 68 -4.409953 3 O s
161 4.359966 7 N py 43 -2.868906 2 N py
42 -2.771775 2 N px 155 2.766430 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125351D-01
MO Center= 8.6D-01, 4.7D-01, -1.8D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.266653 3 O s 132 3.608021 6 N s
159 -3.314174 7 N s 42 2.669852 2 N px
41 -2.329673 2 N s 44 -1.993548 2 N pz
220 1.919219 10 O px 192 1.909294 9 C s
106 -1.734272 5 C px 250 -1.523169 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154664D-01
MO Center= 1.5D-01, -8.2D-02, 3.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.892549 1 O s 37 -5.488420 2 N s
132 4.936706 6 N s 159 -4.669383 7 N s
41 -4.616474 2 N s 43 2.533794 2 N py
192 -2.402369 9 C s 10 2.313854 1 O s
101 2.320964 5 C s 39 2.209064 2 N py
Vector 137 Occ=0.000000D+00 E= 8.234217D-01
MO Center= 1.2D+00, 6.0D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.228079 9 C s 105 8.575338 5 C s
196 -7.062581 9 C s 159 6.375301 7 N s
223 -6.055966 10 O s 132 -5.895540 6 N s
219 -5.133969 10 O s 199 -4.500289 9 C pz
104 -4.408259 5 C pz 108 -4.417043 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446674D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.118387 5 C s 246 -3.559203 11 N s
196 -3.150216 9 C s 101 2.994969 5 C s
198 2.793981 9 C py 103 -2.387840 5 C py
192 2.176712 9 C s 108 -2.108109 5 C pz
132 -2.115338 6 N s 221 1.929170 10 O py
Vector 139 Occ=0.000000D+00 E= 8.606993D-01
MO Center= 2.0D-01, 5.7D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.342763 7 N s 132 -2.149435 6 N s
105 -2.041779 5 C s 196 1.877576 9 C s
14 -1.715343 1 O s 37 1.543667 2 N s
134 -1.392515 6 N py 135 1.293064 6 N pz
43 -1.208816 2 N py 102 -1.126521 5 C px
Vector 140 Occ=0.000000D+00 E= 9.004563D-01
MO Center= 1.0D-01, 7.3D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.850552 6 N s 159 -12.491873 7 N s
105 -6.789860 5 C s 196 6.477995 9 C s
155 6.416892 7 N s 128 -6.022234 6 N s
103 5.843279 5 C py 250 5.685342 11 N s
41 -4.953663 2 N s 108 4.728314 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084605D-01
MO Center= -1.7D-01, -4.6D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.153639 7 N s 132 9.417250 6 N s
101 5.917685 5 C s 68 4.009366 3 O s
246 -3.844729 11 N s 135 -3.100152 6 N pz
37 -3.010808 2 N s 162 -2.197447 7 N pz
67 -2.144758 3 O pz 43 -2.039099 2 N py
Vector 142 Occ=0.000000D+00 E= 9.350825D-01
MO Center= -1.7D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.498977 5 C s 192 -5.928734 9 C s
104 -5.322797 5 C pz 249 -5.206599 11 N pz
128 -4.963109 6 N s 196 3.876387 9 C s
155 3.703869 7 N s 195 -3.554662 9 C pz
37 3.410416 2 N s 247 3.304743 11 N px
Vector 143 Occ=0.000000D+00 E= 9.589043D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.627301 7 N s 37 -5.716239 2 N s
104 5.344585 5 C pz 132 -4.999075 6 N s
246 4.674004 11 N s 250 4.411468 11 N s
196 -4.276400 9 C s 105 3.760617 5 C s
192 -3.140606 9 C s 41 -3.115733 2 N s
Vector 144 Occ=0.000000D+00 E= 9.884637D-01
MO Center= -1.8D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.728156 7 N s 132 -5.696898 6 N s
192 -4.566388 9 C s 101 4.288288 5 C s
246 4.183116 11 N s 128 -3.073947 6 N s
250 2.836524 11 N s 155 2.303807 7 N s
37 -2.286690 2 N s 276 -2.049005 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004933D+00
MO Center= -9.0D-03, -2.4D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.399945 9 C s 101 8.218021 5 C s
159 7.151318 7 N s 132 -6.427989 6 N s
249 -5.897610 11 N pz 128 3.487594 6 N s
103 -3.423798 5 C py 41 -3.133563 2 N s
105 3.056444 5 C s 68 2.723674 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021795D+00
MO Center= 1.1D-01, 2.8D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.837316 7 N s 132 -6.153335 6 N s
128 5.966729 6 N s 194 -4.414510 9 C py
158 -4.368589 7 N pz 161 -4.193208 7 N py
156 2.914402 7 N px 192 -2.912624 9 C s
155 -2.884378 7 N s 252 -2.892801 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036550D+00
MO Center= 1.8D-01, 1.4D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.293051 7 N s 192 -2.717474 9 C s
175 -1.992548 8 H s 101 1.955923 5 C s
132 -1.892881 6 N s 252 1.729585 11 N py
266 1.714204 12 H s 42 -1.568185 2 N px
44 1.513831 2 N pz 68 -1.520910 3 O s
Vector 148 Occ=0.000000D+00 E= 1.053899D+00
MO Center= 2.2D-01, 7.4D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.294955 6 N s 158 -5.436545 7 N pz
192 -4.048693 9 C s 41 -4.022428 2 N s
156 3.483843 7 N px 159 3.147310 7 N s
266 3.060864 12 H s 68 2.993115 3 O s
194 -2.899855 9 C py 252 2.749525 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074510D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.093955 11 N s 246 6.062620 11 N s
194 4.740544 9 C py 266 -3.952633 12 H s
101 3.121110 5 C s 192 -2.784253 9 C s
253 -2.763206 11 N pz 175 2.633801 8 H s
41 -2.442635 2 N s 37 -2.308492 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083526D+00
MO Center= 7.1D-02, 1.1D-01, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.233969 5 C s 159 4.761334 7 N s
155 3.764477 7 N s 128 -3.422596 6 N s
246 -3.432082 11 N s 250 -3.091058 11 N s
132 -3.001582 6 N s 249 -2.525642 11 N pz
158 2.468396 7 N pz 175 -2.479638 8 H s
Vector 151 Occ=0.000000D+00 E= 1.130076D+00
MO Center= -2.1D-01, -3.2D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.825190 9 C s 41 4.052866 2 N s
248 -3.975029 11 N py 68 -3.424920 3 O s
103 3.383571 5 C py 155 3.381623 7 N s
249 2.936972 11 N pz 39 -2.772999 2 N py
194 -2.775867 9 C py 101 -2.480419 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169629D+00
MO Center= 2.2D-01, 5.3D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.347169 6 N s 41 -5.272299 2 N s
159 -4.970787 7 N s 14 4.743675 1 O s
101 3.873613 5 C s 175 -3.599120 8 H s
103 -3.107835 5 C py 43 2.796631 2 N py
249 -2.749337 11 N pz 219 -2.734038 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179626D+00
MO Center= 1.7D-01, 5.8D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.281337 2 N s 132 2.368384 6 N s
68 -1.748735 3 O s 14 -1.585918 1 O s
159 -1.586358 7 N s 44 1.572621 2 N pz
175 -1.284229 8 H s 249 -1.247600 11 N pz
219 -1.231518 10 O s 266 -1.219282 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232009D+00
MO Center= -4.0D-01, -1.4D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.410290 3 O s 41 -7.139782 2 N s
132 4.677525 6 N s 159 -3.635053 7 N s
42 3.155339 2 N px 64 -3.166589 3 O s
248 -3.025952 11 N py 250 -2.993217 11 N s
194 -2.672810 9 C py 44 -2.404193 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242421D+00
MO Center= -6.6D-02, -4.3D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.812425 2 N s 14 -9.180680 1 O s
68 -3.762398 3 O s 10 3.472668 1 O s
132 -3.422278 6 N s 159 3.143681 7 N s
43 -2.997380 2 N py 108 -2.796639 5 C pz
196 -2.515176 9 C s 64 2.491050 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266647D+00
MO Center= 2.8D-01, 4.3D-01, -6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.548569 2 N s 14 -3.682777 1 O s
157 -3.278996 7 N py 159 3.265503 7 N s
192 -3.268552 9 C s 161 -3.198689 7 N py
196 -3.091829 9 C s 250 -3.089651 11 N s
132 -2.971391 6 N s 10 2.739967 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278950D+00
MO Center= -3.7D-02, -3.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.629384 1 O s 192 -7.250067 9 C s
43 6.784895 2 N py 68 -5.829980 3 O s
41 -5.667866 2 N s 101 -4.961064 5 C s
155 4.105535 7 N s 42 -4.047508 2 N px
157 -3.453343 7 N py 248 3.397163 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308645D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.847014 9 C s 159 5.755508 7 N s
105 4.924147 5 C s 132 -4.706646 6 N s
175 -3.675839 8 H s 157 3.393144 7 N py
161 3.300116 7 N py 103 2.964952 5 C py
135 2.979408 6 N pz 246 2.949240 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316637D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.019128 9 C s 68 -4.593409 3 O s
246 -4.229825 11 N s 41 3.733268 2 N s
37 3.598369 2 N s 248 -3.111919 11 N py
219 -2.948453 10 O s 250 -2.191246 11 N s
252 -1.885020 11 N py 43 1.673939 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324870D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.385166 2 N s 68 -7.352239 3 O s
192 4.271923 9 C s 132 -4.177923 6 N s
159 3.674451 7 N s 219 -3.348031 10 O s
104 -2.911197 5 C pz 64 2.518592 3 O s
108 -2.505046 5 C pz 252 -2.336865 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358783D+00
MO Center= 1.2D-01, 1.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.891438 2 N s 101 -7.416468 5 C s
192 6.923400 9 C s 104 -5.730695 5 C pz
103 5.186670 5 C py 219 -5.167839 10 O s
40 -4.628953 2 N pz 41 3.582796 2 N s
105 -3.383024 5 C s 195 -2.846442 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366236D+00
MO Center= -1.4D-01, -5.2D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.431680 2 N s 104 -8.218900 5 C pz
101 -8.163055 5 C s 68 5.518484 3 O s
105 -4.986521 5 C s 39 4.952279 2 N py
102 4.414285 5 C px 196 4.275097 9 C s
159 -3.819621 7 N s 40 -3.782449 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393387D+00
MO Center= 3.3D-01, 9.8D-02, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.706036 6 N s 68 7.335427 3 O s
14 -6.805482 1 O s 219 -6.695461 10 O s
159 -6.408071 7 N s 195 -5.838702 9 C pz
43 -5.596880 2 N py 192 5.156731 9 C s
128 -4.562776 6 N s 223 -4.576980 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395213D+00
MO Center= 7.0D-03, 8.0D-02, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.209334 5 C s 128 -5.639172 6 N s
14 3.970589 1 O s 68 -3.707195 3 O s
246 -3.015198 11 N s 248 -2.987740 11 N py
192 2.962079 9 C s 158 2.927853 7 N pz
266 -2.904976 12 H s 252 -2.861779 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444566D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.392407 5 C s 246 -5.690739 11 N s
103 -4.676105 5 C py 40 3.651339 2 N pz
249 -3.575057 11 N pz 37 -3.351665 2 N s
38 -3.156444 2 N px 250 -3.140179 11 N s
102 2.725331 5 C px 104 -2.481486 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476411D+00
MO Center= -2.7D-01, -4.6D-02, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.423376 5 C s 128 -7.550181 6 N s
37 -5.591032 2 N s 155 3.989912 7 N s
41 -2.901305 2 N s 132 -2.784983 6 N s
131 2.751861 6 N pz 40 2.068745 2 N pz
252 -2.023064 11 N py 161 -1.955608 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504038D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.557295 6 N s 101 -5.534227 5 C s
155 -4.360836 7 N s 105 -3.415694 5 C s
196 3.206147 9 C s 246 -3.026460 11 N s
37 2.966757 2 N s 132 2.605823 6 N s
41 -2.521363 2 N s 219 -2.527451 10 O s
Vector 168 Occ=0.000000D+00 E= 1.542167D+00
MO Center= 1.8D-01, -2.3D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.106496 5 C s 37 6.737816 2 N s
41 5.636026 2 N s 265 -4.259889 12 H s
246 4.147781 11 N s 250 -3.788432 11 N s
155 3.704473 7 N s 159 -3.445314 7 N s
195 3.249745 9 C pz 248 -3.231706 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603661D+00
MO Center= -1.0D-01, 1.3D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.344115 5 C s 246 -8.010226 11 N s
192 6.801544 9 C s 132 -5.205360 6 N s
159 4.733060 7 N s 128 -4.646138 6 N s
103 3.288286 5 C py 248 -3.224167 11 N py
130 3.151780 6 N py 250 -2.851159 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620487D+00
MO Center= -3.3D-01, -3.6D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.165336 6 N s 128 5.849668 6 N s
246 -5.009842 11 N s 103 -4.816397 5 C py
159 -4.719021 7 N s 192 3.280799 9 C s
37 -2.842548 2 N s 130 -2.812236 6 N py
195 2.759172 9 C pz 155 -2.533775 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628367D+00
MO Center= 4.8D-01, 3.8D-01, -9.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.506392 7 N s 192 -10.873896 9 C s
246 10.122495 11 N s 128 -7.395687 6 N s
195 -6.503213 9 C pz 132 -5.397565 6 N s
103 4.929433 5 C py 250 4.580075 11 N s
193 3.794017 9 C px 101 -3.773644 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659579D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.643883 11 N s 159 6.911852 7 N s
132 -6.639699 6 N s 192 -4.286058 9 C s
155 -4.126799 7 N s 101 -3.518039 5 C s
105 -3.175417 5 C s 161 -2.938465 7 N py
265 -2.684324 12 H s 162 2.479075 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694866D+00
MO Center= -2.8D-01, 3.1D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.350818 7 N s 132 -15.398086 6 N s
155 -12.135464 7 N s 128 11.025188 6 N s
246 5.609544 11 N s 196 -5.552509 9 C s
135 5.442213 6 N pz 131 -4.998463 6 N pz
158 -4.507676 7 N pz 162 4.233349 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738475D+00
MO Center= -1.7D-01, 6.0D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.658371 11 N s 174 4.158120 8 H s
195 -3.209550 9 C pz 155 -3.153515 7 N s
157 -3.159655 7 N py 161 -3.114770 7 N py
132 2.926421 6 N s 101 -2.886053 5 C s
196 -2.735332 9 C s 192 -2.666755 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762078D+00
MO Center= 2.0D-02, -3.8D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.036686 2 N s 101 -2.579448 5 C s
250 -2.077785 11 N s 192 2.039515 9 C s
64 -1.899301 3 O s 104 -1.786618 5 C pz
44 -1.597813 2 N pz 39 1.481002 2 N py
10 -1.425316 1 O s 196 1.382151 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786151D+00
MO Center= 5.9D-01, 3.5D-02, -8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.991544 13 H s 10 2.847775 1 O s
192 -2.340025 9 C s 101 2.131409 5 C s
37 -2.058514 2 N s 155 1.725189 7 N s
11 -1.654570 1 O px 207 -1.559872 9 C d 0
128 -1.283735 6 N s 196 -1.261138 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805481D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.447159 7 N s 128 6.369256 6 N s
155 -5.249881 7 N s 132 -4.528820 6 N s
275 3.572636 13 H s 131 -3.103451 6 N pz
37 -3.011997 2 N s 68 -3.006996 3 O s
64 2.790602 3 O s 104 2.637079 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866161D+00
MO Center= -9.8D-03, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.679862 6 N s 41 -4.403280 2 N s
250 4.127581 11 N s 83 3.984027 4 H s
64 -3.949076 3 O s 159 -3.700365 7 N s
108 3.607489 5 C pz 174 3.508021 8 H s
195 -3.513132 9 C pz 219 -3.515299 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907913D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.271309 5 C s 250 -5.021595 11 N s
37 -4.465395 2 N s 159 4.222047 7 N s
265 -4.172033 12 H s 105 3.691110 5 C s
10 3.629411 1 O s 103 -3.503209 5 C py
40 2.843144 2 N pz 275 -2.714166 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950097D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.283128 6 N s 83 3.921102 4 H s
275 3.682644 13 H s 10 -3.537025 1 O s
101 3.315769 5 C s 64 -3.256063 3 O s
155 2.281851 7 N s 67 -2.097544 3 O pz
104 -2.074130 5 C pz 265 -2.012737 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007002D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994942 1 O s 39 5.576615 2 N py
37 -3.727299 2 N s 41 3.518546 2 N s
12 3.092905 1 O py 38 -2.710685 2 N px
103 -2.712484 5 C py 128 2.468198 6 N s
159 2.273972 7 N s 64 -2.064958 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047034D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.386699 3 O s 41 6.861891 2 N s
37 -6.761472 2 N s 38 3.818779 2 N px
40 -3.714386 2 N pz 65 3.417959 3 O px
246 2.609335 11 N s 103 2.562185 5 C py
196 -2.486621 9 C s 39 -2.336427 2 N py
Vector 183 Occ=0.000000D+00 E= 2.146067D+00
MO Center= -2.9D-01, -1.0D+00, 8.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.939126 2 N s 37 -4.076899 2 N s
68 -3.289661 3 O s 196 -3.032642 9 C s
108 -2.705665 5 C pz 159 -2.344200 7 N s
12 2.269663 1 O py 10 2.191786 1 O s
83 2.111486 4 H s 132 2.072653 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170440D+00
MO Center= 3.8D-01, 4.3D-01, -8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.994401 2 N s 132 -1.829064 6 N s
206 -1.810064 9 C d -1 249 1.605726 11 N pz
14 -1.578124 1 O s 107 1.582422 5 C py
115 -1.583890 5 C d -1 174 -1.562322 8 H s
221 -1.565965 10 O py 196 -1.397304 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210834D+00
MO Center= -9.6D-02, -4.6D-01, 3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.481496 6 N s 159 -2.915702 7 N s
196 2.393619 9 C s 10 2.075171 1 O s
105 -1.931166 5 C s 246 -1.807060 11 N s
64 -1.754385 3 O s 118 1.749041 5 C d 2
103 -1.613659 5 C py 116 1.564805 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280158D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.773609 10 O s 192 9.423128 9 C s
195 -4.998464 9 C pz 159 -4.786393 7 N s
222 -4.675477 10 O pz 223 -4.650611 10 O s
132 4.104514 6 N s 104 -3.489187 5 C pz
128 -3.185729 6 N s 155 2.960299 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322663D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.057519 1 O s 43 2.867359 2 N py
192 -2.536217 9 C s 68 -2.098942 3 O s
219 1.695100 10 O s 67 1.428742 3 O pz
44 1.393458 2 N pz 107 -1.360196 5 C py
41 -1.326293 2 N s 12 1.197844 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391049D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.416143 9 C px 41 1.088209 2 N s
14 -1.075137 1 O s 192 1.072096 9 C s
43 -0.962008 2 N py 185 -0.942928 9 C px
276 -0.852941 13 H s 42 0.757555 2 N px
191 0.725442 9 C pz 68 0.697053 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442309D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.167732 2 N s 68 -3.498133 3 O s
14 -2.932729 1 O s 37 1.903014 2 N s
101 -1.885311 5 C s 83 1.851038 4 H s
108 -1.777847 5 C pz 44 1.706589 2 N pz
107 1.618671 5 C py 275 1.599592 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481967D+00
MO Center= -6.3D-02, -2.2D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.022467 3 O s 42 1.906977 2 N px
14 -1.723927 1 O s 43 -1.424562 2 N py
159 1.421442 7 N s 132 -1.280591 6 N s
98 1.133511 5 C px 250 -1.076460 11 N s
265 -1.008035 12 H s 130 0.779025 6 N py
Vector 191 Occ=0.000000D+00 E= 2.601673D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.611124 7 N s 265 4.414417 12 H s
132 4.267765 6 N s 248 4.175873 11 N py
105 -3.824055 5 C s 174 -3.770873 8 H s
101 -3.748933 5 C s 157 3.520939 7 N py
250 2.826414 11 N s 196 2.116739 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776082D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.540072 7 N s 132 -7.517446 6 N s
250 6.689063 11 N s 192 -6.050532 9 C s
246 4.935818 11 N s 174 4.522618 8 H s
41 -4.344942 2 N s 157 -4.273375 7 N py
248 3.431599 11 N py 101 -3.043400 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832393D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.778469 6 N s 159 -0.779783 7 N s
250 -0.763279 11 N s 128 0.742135 6 N s
41 0.680232 2 N s 200 -0.668905 9 C d -2
275 -0.510433 13 H s 109 0.499286 5 C d -2
195 0.450868 9 C pz 113 -0.422635 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858321D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.652383 11 N s 132 -1.203978 6 N s
159 1.094638 7 N s 192 -1.097154 9 C s
64 1.012359 3 O s 103 0.883782 5 C py
41 0.835299 2 N s 38 0.679927 2 N px
10 -0.665846 1 O s 102 -0.652126 5 C px
Vector 195 Occ=0.000000D+00 E= 2.876529D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.914136 11 N s 246 -3.049497 11 N s
159 -2.908415 7 N s 192 2.662283 9 C s
128 -2.432320 6 N s 132 2.374915 6 N s
155 2.370403 7 N s 105 -2.340662 5 C s
219 -2.068216 10 O s 196 1.892587 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912190D+00
MO Center= 3.0D-01, 1.1D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.227846 7 N s 101 1.099094 5 C s
132 -0.928537 6 N s 192 -0.912345 9 C s
250 -0.683421 11 N s 135 0.638102 6 N pz
105 0.603114 5 C s 37 -0.585195 2 N s
200 -0.556720 9 C d -2 219 0.557661 10 O s
Vector 197 Occ=0.000000D+00 E= 2.942395D+00
MO Center= 3.2D-01, -1.2D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.426870 5 C s 128 -2.741050 6 N s
37 -2.305949 2 N s 41 2.232366 2 N s
155 2.044726 7 N s 246 -2.010980 11 N s
132 -1.511943 6 N s 190 -1.427312 9 C py
250 1.387158 11 N s 223 -1.351020 10 O s
Vector 198 Occ=0.000000D+00 E= 3.004090D+00
MO Center= 3.5D-01, 5.1D-01, -8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.222927 7 N s 128 4.081084 6 N s
103 -2.748353 5 C py 37 -1.925191 2 N s
130 -1.756627 6 N py 249 -1.660068 11 N pz
250 -1.655149 11 N s 99 -1.624894 5 C py
190 1.521034 9 C py 41 1.459182 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009158D+00
MO Center= 4.6D-01, 4.6D-01, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.807508 7 N s 128 -2.195706 6 N s
103 1.385950 5 C py 190 -1.141184 9 C py
37 1.080484 2 N s 249 1.079017 11 N pz
41 -1.056000 2 N s 130 1.022252 6 N py
250 0.927809 11 N s 99 0.884332 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083232D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.861739 7 N s 250 -2.078633 11 N s
101 1.988006 5 C s 157 -1.702140 7 N py
206 -1.576008 9 C d -1 194 -1.555114 9 C py
132 -1.430856 6 N s 161 -1.319249 7 N py
198 -1.183303 9 C py 174 1.094807 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119256D+00
MO Center= 4.3D-01, 9.7D-03, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.028623 9 C s 128 2.836824 6 N s
132 2.760716 6 N s 37 -2.285006 2 N s
103 -2.213969 5 C py 265 2.203728 12 H s
248 2.000582 11 N py 159 -1.845995 7 N s
99 -1.796725 5 C py 250 1.478364 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133843D+00
MO Center= 1.9D-01, 7.0D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.449598 5 C s 159 -3.474118 7 N s
192 -3.329922 9 C s 249 -3.197075 11 N pz
104 -2.337052 5 C pz 132 2.281074 6 N s
41 -2.180926 2 N s 196 1.818661 9 C s
246 -1.784740 11 N s 247 1.752413 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183270D+00
MO Center= 2.3D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.887483 7 N px 148 -0.732509 7 N px
159 -0.716739 7 N s 154 0.587820 7 N pz
132 0.564978 6 N s 14 -0.513289 1 O s
177 0.498063 8 H px 125 0.486823 6 N px
250 0.486467 11 N s 129 -0.475688 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224650D+00
MO Center= -1.3D-03, 7.0D-02, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.221899 11 N s 250 3.139882 11 N s
248 2.766515 11 N py 101 -2.702281 5 C s
104 2.540660 5 C pz 37 -2.326803 2 N s
265 2.157512 12 H s 159 -2.059024 7 N s
132 1.923319 6 N s 40 1.869377 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.234796D+00
MO Center= -1.1D-02, 5.8D-02, 3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.031714 2 N s 250 -4.114597 11 N s
132 -3.829666 6 N s 248 -3.831213 11 N py
155 -2.694957 7 N s 196 -2.530061 9 C s
37 -2.457646 2 N s 161 -2.368616 7 N py
105 2.260013 5 C s 265 -2.241511 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302521D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435392 11 N s 219 -3.949072 10 O s
37 -3.524210 2 N s 195 -2.971866 9 C pz
248 2.881440 11 N py 191 -2.546917 9 C pz
104 2.013425 5 C pz 100 1.767999 5 C pz
155 1.690019 7 N s 194 1.569477 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332924D+00
MO Center= 6.8D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776155 11 N px 268 0.688361 12 H px
239 -0.639944 11 N px 246 0.639923 11 N s
38 -0.624175 2 N px 41 -0.619126 2 N s
248 0.581861 11 N py 250 0.559006 11 N s
132 0.504991 6 N s 245 0.494714 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398377D+00
MO Center= -4.8D-01, -7.4D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.845949 2 N s 14 -1.220414 1 O s
38 1.178312 2 N px 34 -1.006003 2 N px
43 -0.945328 2 N py 132 0.934176 6 N s
101 -0.915151 5 C s 246 0.866172 11 N s
159 -0.850040 7 N s 36 -0.791417 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425537D+00
MO Center= -4.8D-01, -2.3D-01, 8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.667171 2 N s 246 2.597818 11 N s
159 -2.552073 7 N s 132 2.196404 6 N s
101 -2.016738 5 C s 195 -1.110634 9 C pz
223 -1.115725 10 O s 135 -1.043149 6 N pz
68 -0.897818 3 O s 250 0.901325 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433221D+00
MO Center= -3.0D-01, 5.7D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.308327 2 N s 246 1.470754 11 N s
159 -1.285441 7 N s 132 1.142029 6 N s
101 -1.061579 5 C s 108 -0.848910 5 C pz
125 0.786052 6 N px 68 -0.769629 3 O s
196 -0.773402 9 C s 14 -0.697864 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466695D+00
MO Center= -6.3D-01, -5.5D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.750676 7 N s 132 -3.015369 6 N s
135 1.938534 6 N pz 101 1.735392 5 C s
134 -1.418543 6 N py 39 -1.405957 2 N py
43 -1.122003 2 N py 252 1.098789 11 N py
246 1.068067 11 N s 265 -1.054603 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500648D+00
MO Center= 9.2D-02, 3.0D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.099857 6 N s 159 -4.211944 7 N s
192 1.694714 9 C s 175 -1.515894 8 H s
161 1.494820 7 N py 162 -1.485825 7 N pz
219 -1.297268 10 O s 266 1.273890 12 H s
196 1.175424 9 C s 135 -1.117171 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537491D+00
MO Center= -6.8D-01, -5.3D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.590068 7 N s 41 -1.241979 2 N s
132 -1.041199 6 N s 250 -0.953140 11 N s
266 0.873565 12 H s 44 -0.864018 2 N pz
86 -0.867754 4 H px 104 0.825922 5 C pz
37 -0.770334 2 N s 249 0.769260 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564921D+00
MO Center= -2.2D-02, -2.6D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.720449 7 N s 132 -3.226841 6 N s
192 -1.417207 9 C s 249 1.315684 11 N pz
104 1.280849 5 C pz 266 1.216711 12 H s
247 -1.182774 11 N px 68 -1.122594 3 O s
219 1.048659 10 O s 135 0.998303 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575457D+00
MO Center= -1.1D-01, 2.3D-01, 6.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.046696 6 N s 159 -1.951686 7 N s
249 -1.011016 11 N pz 192 0.987642 9 C s
156 0.720516 7 N px 68 0.706775 3 O s
152 -0.708931 7 N px 246 -0.694290 11 N s
102 0.672658 5 C px 219 -0.653272 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629571D+00
MO Center= 6.6D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.098855 11 N px 249 0.851728 11 N pz
243 -0.832438 11 N px 268 0.723084 12 H px
239 0.640054 11 N px 159 0.626385 7 N s
132 -0.604963 6 N s 102 -0.539014 5 C px
271 -0.530146 12 H px 41 0.519059 2 N s
Vector 217 Occ=0.000000D+00 E= 3.635360D+00
MO Center= -3.1D-01, -3.8D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.853014 2 N s 132 3.217612 6 N s
159 -3.017694 7 N s 101 -2.872681 5 C s
105 -2.680098 5 C s 155 2.393078 7 N s
41 2.195179 2 N s 196 2.146650 9 C s
104 -1.997739 5 C pz 192 1.933102 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700427D+00
MO Center= 8.1D-04, -8.0D-02, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.013502 5 C s 37 -2.731812 2 N s
159 2.515674 7 N s 155 -2.250861 7 N s
192 2.093347 9 C s 266 -1.747590 12 H s
105 1.703224 5 C s 104 1.654494 5 C pz
115 -1.584749 5 C d -1 248 -1.589328 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719721D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.771823 7 N s 101 1.706713 5 C s
276 -1.643416 13 H s 246 -1.366755 11 N s
14 1.359809 1 O s 159 1.261197 7 N s
266 -1.249209 12 H s 41 -1.173463 2 N s
128 1.085094 6 N s 132 -1.021616 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730538D+00
MO Center= -3.5D-01, 4.8D-01, 5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.718801 2 N s 246 -2.364342 11 N s
192 2.107746 9 C s 159 -1.816869 7 N s
196 1.765371 9 C s 105 -1.622453 5 C s
104 -1.550002 5 C pz 14 -1.423685 1 O s
84 1.205814 4 H s 101 -1.188391 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743576D+00
MO Center= -5.6D-01, -6.6D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.572927 11 N s 155 -2.517873 7 N s
132 2.501490 6 N s 192 2.334444 9 C s
159 -1.934113 7 N s 128 1.827244 6 N s
84 -1.703512 4 H s 103 -1.479459 5 C py
101 1.461895 5 C s 104 -1.364232 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835070D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.687236 9 C s 248 -2.814973 11 N py
246 -2.703698 11 N s 101 2.580119 5 C s
159 -2.082198 7 N s 196 1.959500 9 C s
132 1.934181 6 N s 157 1.862186 7 N py
128 -1.818928 6 N s 252 -1.737137 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849211D+00
MO Center= 3.4D-01, -1.1D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.637311 7 N s 132 5.344142 6 N s
101 -4.473834 5 C s 105 -2.754371 5 C s
249 2.742003 11 N pz 250 2.218703 11 N s
196 2.050663 9 C s 246 1.937600 11 N s
158 -1.856606 7 N pz 135 -1.821252 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916090D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.008430 6 N s 159 -4.269338 7 N s
246 -2.173210 11 N s 250 -2.002063 11 N s
192 1.704172 9 C s 196 1.661335 9 C s
128 1.644574 6 N s 10 -1.525153 1 O s
35 -1.449246 2 N py 155 -1.454276 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088460D+00
MO Center= -2.8D-01, 2.8D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.256242 6 N s 101 -2.572941 5 C s
159 2.224692 7 N s 155 -2.166281 7 N s
132 -1.448564 6 N s 158 -1.428388 7 N pz
246 -1.299090 11 N s 103 -1.272870 5 C py
41 1.238634 2 N s 131 -1.183583 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262847D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.749726 6 N s 159 5.010408 7 N s
155 -4.115613 7 N s 132 -3.913164 6 N s
37 -2.271971 2 N s 158 -2.025873 7 N pz
131 -1.672628 6 N pz 192 1.560915 9 C s
99 -1.502408 5 C py 41 1.401183 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316263D+00
MO Center= -5.4D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.439389 6 N s 155 -1.388801 7 N s
159 1.362877 7 N s 128 1.319756 6 N s
192 1.136277 9 C s 196 -1.051039 9 C s
105 0.982331 5 C s 219 -0.789664 10 O s
165 0.659677 7 N d 0 174 0.586021 8 H s
Vector 228 Occ=0.000000D+00 E= 4.324017D+00
MO Center= 2.7D-01, 1.1D+00, -8.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.264655 6 N s 159 -2.803247 7 N s
192 -2.318558 9 C s 196 2.077790 9 C s
105 -2.045643 5 C s 155 2.022396 7 N s
219 1.850628 10 O s 174 -1.461181 8 H s
128 -1.253581 6 N s 246 1.152953 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363145D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.773314 5 C s 37 -4.446325 2 N s
155 2.282015 7 N s 159 -2.117004 7 N s
103 -1.863877 5 C py 128 -1.667174 6 N s
40 1.469120 2 N pz 246 -1.460567 11 N s
158 1.417084 7 N pz 131 1.169254 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412777D+00
MO Center= -2.7D-01, 9.8D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559635 6 N d -2 163 0.452893 7 N d -2
140 -0.426995 6 N d 2 137 0.421608 6 N d -1
42 0.394694 2 N px 141 -0.389939 6 N d -2
10 0.349888 1 O s 275 -0.333762 13 H s
47 0.325942 2 N d 0 101 0.298958 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459285D+00
MO Center= 8.2D-02, -3.2D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.581957 2 N py 256 0.584261 11 N d 0
102 0.566717 5 C px 67 0.544026 3 O pz
39 0.520041 2 N py 14 0.493866 1 O s
10 0.482612 1 O s 54 0.483790 2 N d 2
49 -0.477812 2 N d 2 38 -0.446052 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484180D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.657733 5 C s 41 0.654375 2 N s
45 0.552386 2 N d -2 50 -0.518768 2 N d -2
64 0.497959 3 O s 46 0.362365 2 N d -1
159 -0.360583 7 N s 40 -0.350563 2 N pz
136 0.327095 6 N d -2 167 0.318682 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.526828D+00
MO Center= -1.5D-01, 2.9D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.972600 5 C s 128 -4.776024 6 N s
103 1.832230 5 C py 155 1.802761 7 N s
246 -1.452792 11 N s 252 -1.239527 11 N py
130 1.094170 6 N py 37 -0.980062 2 N s
196 0.971255 9 C s 131 0.944932 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543105D+00
MO Center= -7.9D-02, 3.2D-01, -7.6D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.458795 5 C s 128 -1.093881 6 N s
41 -0.567796 2 N s 246 -0.563634 11 N s
129 -0.546695 6 N px 138 -0.490025 6 N d 0
47 0.486199 2 N d 0 170 0.475453 7 N d 0
10 0.471617 1 O s 158 0.470831 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573037D+00
MO Center= -9.9D-02, -9.1D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.993149 5 C s 37 -2.115578 2 N s
246 -2.054049 11 N s 128 -2.007224 6 N s
105 1.652429 5 C s 14 -1.267578 1 O s
9 -1.075730 1 O pz 192 1.008023 9 C s
43 -0.996814 2 N py 250 -0.995402 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576537D+00
MO Center= -6.0D-02, 6.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.314319 5 C s 105 1.312260 5 C s
41 1.244954 2 N s 196 -1.183567 9 C s
68 -1.109939 3 O s 128 -1.066373 6 N s
37 -0.992679 2 N s 108 -0.906082 5 C pz
42 -0.799412 2 N px 44 0.761228 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605594D+00
MO Center= -6.3D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.438272 5 C s 128 -2.831539 6 N s
105 2.565837 5 C s 196 -2.242244 9 C s
155 2.208653 7 N s 68 -1.717699 3 O s
159 -1.636638 7 N s 108 -1.435656 5 C pz
37 -1.417060 2 N s 42 -1.366673 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625232D+00
MO Center= 3.4D-01, 5.0D-01, -7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.373167 6 N s 159 -2.929745 7 N s
155 2.679344 7 N s 246 -2.200562 11 N s
130 -1.588527 6 N py 134 1.533825 6 N py
135 -1.430268 6 N pz 131 1.356272 6 N pz
195 -1.261320 9 C pz 158 1.249169 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651098D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.965964 10 O px 212 -0.774184 10 O px
220 -0.695332 10 O px 101 -0.687839 5 C s
218 0.580602 10 O pz 214 -0.467998 10 O pz
43 0.443649 2 N py 222 -0.430091 10 O pz
52 0.405261 2 N d 0 224 0.399104 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676313D+00
MO Center= 3.2D-02, -1.2D-01, -1.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.635498 11 N s 101 -0.566195 5 C s
105 -0.545268 5 C s 108 0.538407 5 C pz
250 0.539165 11 N s 52 0.520185 2 N d 0
196 0.518843 9 C s 141 -0.507175 6 N d -2
114 -0.497002 5 C d -2 192 -0.493702 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691372D+00
MO Center= -2.9D-01, 1.1D+00, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.197481 6 N s 159 -5.158971 7 N s
155 -2.074575 7 N s 37 -2.040465 2 N s
192 1.944485 9 C s 103 -1.582262 5 C py
130 -1.572968 6 N py 128 1.500329 6 N s
195 1.354851 9 C pz 162 -1.289137 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735263D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.023093 5 C s 216 0.777572 10 O px
105 0.650459 5 C s 37 -0.619889 2 N s
212 -0.607268 10 O px 132 -0.528101 6 N s
116 -0.519342 5 C d 0 259 -0.516441 11 N d -2
263 0.494633 11 N d 2 128 -0.487174 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770016D+00
MO Center= -4.2D-01, -5.9D-01, 9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.123651 5 C s 105 1.303560 5 C s
246 -1.211159 11 N s 41 -1.054884 2 N s
159 0.998875 7 N s 132 -0.885693 6 N s
104 -0.867410 5 C pz 250 -0.712447 11 N s
44 0.684361 2 N pz 61 -0.621864 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806627D+00
MO Center= 1.5D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.577852 7 N s 132 2.545896 6 N s
105 -2.254103 5 C s 128 -2.002408 6 N s
159 -1.939612 7 N s 192 -1.829513 9 C s
104 -1.421073 5 C pz 196 1.365065 9 C s
195 -1.269816 9 C pz 250 1.251258 11 N s
Vector 245 Occ=0.000000D+00 E= 4.830388D+00
MO Center= 4.2D-01, -2.0D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.678064 5 C s 41 -2.274208 2 N s
37 -1.956451 2 N s 128 -1.700605 6 N s
132 1.622573 6 N s 104 1.483572 5 C pz
40 1.320540 2 N pz 103 -1.150885 5 C py
155 1.121073 7 N s 260 1.030368 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882371D+00
MO Center= 6.2D-01, -3.4D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.221563 5 C s 246 -1.546770 11 N s
41 -1.323436 2 N s 248 1.170339 11 N py
266 1.124863 12 H s 261 -0.983455 11 N d 0
37 -0.950835 2 N s 196 0.953719 9 C s
262 -0.865756 11 N d 1 249 -0.821362 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945162D+00
MO Center= -3.4D-01, 4.6D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.997538 2 N s 159 -1.888944 7 N s
128 -1.867222 6 N s 132 1.853675 6 N s
10 1.261697 1 O s 131 1.168554 6 N pz
104 -1.044209 5 C pz 39 0.954851 2 N py
103 0.940309 5 C py 100 -0.829106 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992534D+00
MO Center= -2.4D-01, 5.4D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.551916 6 N s 159 -3.487787 7 N s
155 2.117114 7 N s 246 2.104663 11 N s
158 1.930060 7 N pz 131 1.810594 6 N pz
130 -1.543498 6 N py 101 -1.508968 5 C s
128 -1.389884 6 N s 64 -1.307498 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997019D+00
MO Center= -2.5D-01, -8.6D-01, 7.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.619223 6 N s 159 -1.111291 7 N s
10 -1.097784 1 O s 132 1.027749 6 N s
155 -0.984917 7 N s 103 -0.969901 5 C py
118 0.965417 5 C d 2 260 -0.956606 11 N d -1
249 -0.940740 11 N pz 53 0.903488 2 N d 1
Vector 250 Occ=0.000000D+00 E= 5.085833D+00
MO Center= 6.3D-02, 2.6D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.459686 5 C pz 265 2.256832 12 H s
155 -2.188983 7 N s 250 2.086865 11 N s
41 -2.051473 2 N s 37 -1.949481 2 N s
248 1.661083 11 N py 105 -1.643815 5 C s
108 1.445677 5 C pz 246 1.444339 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138441D+00
MO Center= 4.7D-01, 5.0D-01, -9.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.487086 7 N s 132 -2.549853 6 N s
194 -1.715235 9 C py 157 -1.692821 7 N py
174 1.608120 8 H s 37 -1.454042 2 N s
206 -1.325854 9 C d -1 250 -1.287998 11 N s
245 1.261328 11 N pz 161 -1.230858 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212588D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.045598 3 O s 159 1.856742 7 N s
132 -1.676556 6 N s 68 -1.641580 3 O s
100 -1.113858 5 C pz 36 -1.082765 2 N pz
83 -1.018456 4 H s 61 0.899441 3 O px
265 -0.865431 12 H s 115 0.853051 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329393D+00
MO Center= -9.7D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933437 9 C s 14 1.771821 1 O s
155 -1.633161 7 N s 10 -1.580706 1 O s
68 -1.580621 3 O s 101 1.118443 5 C s
174 1.114819 8 H s 196 1.054175 9 C s
64 1.041164 3 O s 37 -1.031984 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420982D+00
MO Center= 9.4D-02, 4.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.910421 7 N s 265 2.772681 12 H s
174 -2.545718 8 H s 128 -2.436893 6 N s
250 2.416153 11 N s 249 1.541799 11 N pz
248 1.519719 11 N py 14 1.435223 1 O s
172 -1.437164 7 N d 2 103 1.415909 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559861D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.109219 7 N s 132 4.646007 6 N s
246 -4.660869 11 N s 68 2.222378 3 O s
196 1.753150 9 C s 161 1.708969 7 N py
192 1.596452 9 C s 14 -1.460007 1 O s
128 1.381559 6 N s 64 -1.305391 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597052D+00
MO Center= -2.2D-01, 7.9D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.101988 6 N s 246 -1.771772 11 N s
159 -1.505212 7 N s 103 -1.496693 5 C py
154 -1.067869 7 N pz 132 1.027717 6 N s
14 -0.987769 1 O s 153 0.992380 7 N py
127 -0.987115 6 N pz 68 0.962391 3 O s
Vector 257 Occ=0.000000D+00 E= 5.767697D+00
MO Center= 6.2D-01, 2.3D-01, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.332721 7 N s 132 5.195637 6 N s
219 -4.923151 10 O s 192 3.752575 9 C s
196 3.033517 9 C s 41 -2.264796 2 N s
105 -2.253084 5 C s 191 -2.208186 9 C pz
195 -1.923314 9 C pz 218 -1.689429 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822441D+00
MO Center= -7.7D-01, -7.9D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.457610 3 O pz 159 -1.352087 7 N s
219 1.315261 10 O s 132 1.264689 6 N s
68 1.185648 3 O s 34 -1.077333 2 N px
41 -1.028190 2 N s 36 0.937919 2 N pz
8 0.900710 1 O py 59 -0.858240 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858702D+00
MO Center= 2.3D-01, -5.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.589348 10 O s 159 2.458120 7 N s
192 -2.459049 9 C s 104 2.248602 5 C pz
132 -2.136114 6 N s 105 2.008582 5 C s
196 -1.898179 9 C s 37 -1.808435 2 N s
191 1.791843 9 C pz 246 1.692413 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411156D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854118 10 O d -2 228 0.561139 10 O d -1
231 -0.473731 10 O d 2 232 -0.456320 10 O d -2
233 -0.299940 10 O d -1 236 0.253733 10 O d 2
205 0.221242 9 C d -2 206 0.142584 9 C d -1
247 0.122443 11 N px 230 0.120995 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454367D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.837623 7 N s 10 0.701035 1 O s
40 0.694948 2 N pz 39 0.683323 2 N py
103 -0.672621 5 C py 72 0.601406 3 O d -2
38 -0.568171 2 N px 128 0.566892 6 N s
73 0.538868 3 O d -1 37 -0.518165 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467445D+00
MO Center= 8.2D-01, 4.4D-02, -1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.363903 9 C s 159 -1.266716 7 N s
101 1.249067 5 C s 132 1.109586 6 N s
41 -1.041332 2 N s 155 1.006437 7 N s
195 -0.985614 9 C pz 219 -0.955579 10 O s
105 -0.805023 5 C s 128 -0.792331 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478285D+00
MO Center= 2.2D-01, -1.1D+00, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.106531 5 C s 105 1.748203 5 C s
246 -1.398193 11 N s 196 -1.202909 9 C s
37 -1.164025 2 N s 195 1.147027 9 C pz
219 1.070924 10 O s 155 -0.794296 7 N s
250 -0.781873 11 N s 41 -0.741353 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505774D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.044479 11 N s 41 -0.855280 2 N s
155 0.760671 7 N s 19 0.731320 1 O d -1
159 -0.732425 7 N s 73 -0.704622 3 O d -1
10 -0.640229 1 O s 128 -0.601549 6 N s
246 0.535138 11 N s 108 0.527944 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524315D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.892453 5 C s 37 1.736540 2 N s
41 1.293307 2 N s 105 -1.177813 5 C s
196 0.777681 9 C s 39 0.763032 2 N py
104 -0.682636 5 C pz 132 0.669370 6 N s
14 -0.659748 1 O s 76 0.652521 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627140D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.588559 3 O s 159 -1.120805 7 N s
128 -0.997245 6 N s 65 0.967343 3 O px
68 0.963853 3 O s 246 0.884000 11 N s
103 0.835684 5 C py 40 -0.741209 2 N pz
83 -0.732238 4 H s 72 0.726588 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676703D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858306 10 O d 0 234 -0.661066 10 O d 0
230 -0.539473 10 O d 1 220 -0.493966 10 O px
10 0.478408 1 O s 207 -0.475995 9 C d 0
231 -0.426010 10 O d 2 235 0.415021 10 O d 1
159 -0.404869 7 N s 14 0.334213 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690864D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.783278 7 N s 10 1.718485 1 O s
41 1.450286 2 N s 39 1.366695 2 N py
14 1.176192 1 O s 101 -1.175431 5 C s
104 -1.115924 5 C pz 132 1.088446 6 N s
40 -1.075829 2 N pz 11 -1.066480 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765098D+00
MO Center= -1.2D+00, -6.8D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.754592 3 O s 68 2.703046 3 O s
159 -1.637525 7 N s 39 -1.628423 2 N py
37 -1.591050 2 N s 14 -1.489162 1 O s
38 1.399613 2 N px 65 1.237508 3 O px
10 -1.208138 1 O s 83 -1.161127 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777225D+00
MO Center= -2.4D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.194430 2 N s 10 -2.250011 1 O s
14 -1.924554 1 O s 43 -1.092671 2 N py
192 1.055606 9 C s 196 0.995683 9 C s
132 0.948348 6 N s 103 0.861400 5 C py
12 -0.841725 1 O py 275 0.829350 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853155D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.536678 9 C s 219 -2.564972 10 O s
132 2.313923 6 N s 159 -2.141930 7 N s
223 -1.697387 10 O s 222 -1.512537 10 O pz
196 1.198684 9 C s 250 -1.092640 11 N s
246 -1.053065 11 N s 230 0.884369 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898333D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299351 9 C d -1 221 1.066404 10 O py
228 -0.964387 10 O d -1 233 0.941932 10 O d -1
246 0.828860 11 N s 248 0.825055 11 N py
205 -0.630406 9 C d -2 192 -0.617243 9 C s
157 0.519379 7 N py 155 -0.505047 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990328D+00
MO Center= -4.2D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.480423 1 O s 68 -2.405039 3 O s
275 1.727193 13 H s 12 1.648314 1 O py
43 1.615570 2 N py 39 1.258266 2 N py
67 1.246708 3 O pz 159 1.197634 7 N s
38 -1.172571 2 N px 132 -1.103294 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033461D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.833976 2 N s 83 -1.661406 4 H s
67 1.556504 3 O pz 159 1.518955 7 N s
132 -1.194036 6 N s 68 -1.072638 3 O s
12 -0.957089 1 O py 64 0.833524 3 O s
275 -0.820993 13 H s 80 -0.766560 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352829D+01
MO Center= 9.2D-02, 1.4D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034391 5 C s 92 -1.838516 5 C s
101 -1.693373 5 C s 246 1.274272 11 N s
192 -1.185492 9 C s 37 1.051141 2 N s
184 0.981335 9 C s 183 -0.886938 9 C s
97 -0.873829 5 C s 219 0.860127 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372769D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055073 9 C s 183 -1.842514 9 C s
219 1.743783 10 O s 192 -1.243166 9 C s
196 1.105484 9 C s 188 -1.067102 9 C s
105 -1.020262 5 C s 93 -0.992186 5 C s
195 0.938943 9 C pz 92 0.889187 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498774D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423894 5 C s 147 -1.385060 7 N s
146 1.303182 7 N s 29 -1.288410 2 N s
28 1.209637 2 N s 120 -1.155338 6 N s
119 1.087595 6 N s 128 -0.891547 6 N s
250 -0.857245 11 N s 192 0.803625 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517122D+01
MO Center= -2.5D-01, 1.6D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.722216 2 N s 28 1.607903 2 N s
147 1.393688 7 N s 146 -1.304103 7 N s
250 0.632298 11 N s 192 -0.628952 9 C s
104 0.558441 5 C pz 41 -0.539399 2 N s
33 0.504706 2 N s 37 -0.482633 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520584D+01
MO Center= 3.1D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.379252 6 N s 238 -1.350918 11 N s
119 1.290172 6 N s 237 1.265602 11 N s
147 0.976749 7 N s 146 -0.913204 7 N s
128 -0.871434 6 N s 29 0.775641 2 N s
103 0.766356 5 C py 28 -0.723407 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528678D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.720630 11 N s 237 1.607988 11 N s
120 1.355489 6 N s 119 -1.264840 6 N s
246 -1.028025 11 N s 128 0.893360 6 N s
147 -0.668681 7 N s 195 0.640741 9 C pz
146 0.623689 7 N s 105 0.619505 5 C s
Vector 281 Occ=0.000000D+00 E= 4.952996D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.208795 2 N s 2 1.792870 1 O s
1 -1.715001 1 O s 56 1.513885 3 O s
55 -1.448393 3 O s 14 -1.094449 1 O s
68 -0.839314 3 O s 10 0.694472 1 O s
64 0.539880 3 O s 108 -0.540226 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956586D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.780929 3 O s 55 1.702380 3 O s
2 1.519698 1 O s 1 -1.452413 1 O s
68 1.083633 3 O s 14 -0.890911 1 O s
64 -0.780018 3 O s 10 0.675028 1 O s
132 0.657115 6 N s 43 -0.642779 2 N py
Vector 283 Occ=0.000000D+00 E= 4.966993D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339528 10 O s 210 2.234950 10 O s
195 -0.744521 9 C pz 219 -0.703146 10 O s
128 -0.533472 6 N s 223 -0.443634 10 O s
215 0.423693 10 O s 155 0.407541 7 N s
193 0.402184 9 C px 105 -0.392452 5 C s
center of mass
--------------
x = 0.06106506 y = -0.01727875 z = -0.13236721
moments of inertia (a.u.)
------------------
1722.794328584535 -130.349220462384 531.846388148752
-130.349220462384 1365.394248325791 504.762826822325
531.846388148752 504.762826822325 982.528716939733
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.425993 -1.838110 -1.838110 3.250226
1 0 1 0 -0.496527 1.248167 1.248167 -2.992861
1 0 0 1 1.118750 3.804669 3.804669 -6.490587
2 2 0 0 -31.014057 -96.294147 -96.294147 161.574236
2 1 1 0 3.025685 -32.117162 -32.117162 67.260009
2 1 0 1 -6.757987 134.786626 134.786626 -276.331239
2 0 2 0 -10.263774 -187.667694 -187.667694 365.071613
2 0 1 1 -11.516502 126.876128 126.876128 -265.268759
2 0 0 2 -14.775055 -283.350143 -283.350143 551.925230
Line search:
step= 1.00 grad=-7.5D-06 hess= 3.3D-06 energy= -522.559430 mode=accept
new step= 1.00 predicted energy= -522.559430
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 20
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05155799 -2.14478853 1.24922289
2 N 7.0000 -0.50905248 -0.89080666 1.19298937
3 O 8.0000 -1.42822516 -0.45462865 2.05463693
4 H 1.0000 -1.08251846 -0.54671393 2.97287780
5 C 6.0000 -0.08691770 -0.13472914 0.20857295
6 N 7.0000 -0.41609429 1.24302164 0.20684761
7 N 7.0000 0.08084796 1.69813613 -0.83223204
8 H 1.0000 -0.01959823 2.69874069 -1.06986475
9 C 6.0000 0.84702163 0.66177236 -1.67293317
10 O 8.0000 1.40230555 0.86576595 -2.67424130
11 N 7.0000 0.64606741 -0.46675579 -0.86456850
12 H 1.0000 1.03499300 -1.37975592 -1.09404834
13 H 1.0000 -0.76611359 -2.73424123 1.58432245
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2197874124
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2502260212 -2.9928606290 -6.4905867734
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4378.8
Time prior to 1st pass: 4378.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594304455 -9.92D+02 8.11D-07 1.50D-08 4392.0
d= 0,ls=0.0,diis 2 -522.5594304383 7.12D-09 6.10D-07 7.29D-08 4405.5
Total DFT energy = -522.559430438349
One electron energy = -1615.669656668001
Coulomb energy = 688.992138899980
Exchange-Corr. energy = -65.101700082693
Nuclear repulsion energy = 469.219787412365
Numeric. integr. density = 65.999998458622
Total iterative time = 26.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962494D+01
MO Center= -5.2D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029953 1 O s 41 -0.027412 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961771D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032663 2 N s 68 0.029829 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953999D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495154D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487719D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485666D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031516 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480119D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075201D+01
MO Center= -8.7D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073574D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633309D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.362993 2 N s 6 0.279751 1 O s
60 0.265676 3 O s 41 0.241423 2 N s
10 0.216943 1 O s 64 0.200147 3 O s
37 0.169895 2 N s 14 -0.157730 1 O s
68 -0.138563 3 O s 29 -0.130000 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568927D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330025 7 N s 124 0.310872 6 N s
128 0.177311 6 N s 155 0.174602 7 N s
188 0.134589 9 C s 97 0.130536 5 C s
242 0.126660 11 N s 246 0.125758 11 N s
147 -0.119548 7 N s 120 -0.112901 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495320D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377713 3 O s 6 0.367342 1 O s
64 -0.319894 3 O s 10 0.310172 1 O s
68 0.174538 3 O s 14 -0.162409 1 O s
56 0.130380 3 O s 2 -0.126641 1 O s
35 -0.108704 2 N py 43 -0.104103 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487047D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456658 10 O s 219 0.316186 10 O s
188 0.261584 9 C s 211 -0.158705 10 O s
124 -0.118802 6 N s 218 0.103214 10 O pz
184 -0.099267 9 C s 210 -0.099297 10 O s
191 -0.090842 9 C pz 187 -0.086016 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402756D+00
MO Center= 3.1D-01, -5.4D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380002 11 N s 246 0.252615 11 N s
97 0.239615 5 C s 151 -0.198808 7 N s
238 -0.139193 11 N s 6 -0.115707 1 O s
124 -0.109206 6 N s 10 -0.099526 1 O s
215 -0.098779 10 O s 93 -0.089524 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320423D+00
MO Center= -2.1D-01, -4.6D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252137 2 N s 97 0.214606 5 C s
242 -0.212251 11 N s 37 0.209137 2 N s
60 -0.197392 3 O s 246 -0.179692 11 N s
64 -0.173259 3 O s 6 -0.168450 1 O s
41 -0.148163 2 N s 10 -0.136309 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214274D+00
MO Center= -7.6D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309058 7 N s 124 -0.266805 6 N s
155 0.267995 7 N s 128 -0.255009 6 N s
33 0.186826 2 N s 37 0.142085 2 N s
196 0.134602 9 C s 99 -0.130703 5 C py
41 -0.122621 2 N s 6 -0.120313 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110282D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.360984 7 N s 132 -0.286536 6 N s
188 -0.219607 9 C s 196 -0.206337 9 C s
244 -0.153797 11 N py 242 0.150993 11 N s
105 0.143162 5 C s 154 0.143008 7 N pz
126 0.133640 6 N py 192 -0.129343 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085799D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235392 5 C s 33 -0.176541 2 N s
63 0.168370 3 O pz 37 -0.141238 2 N s
245 0.140725 11 N pz 60 0.135756 3 O s
64 0.126751 3 O s 101 0.117052 5 C s
36 -0.114745 2 N pz 59 0.113592 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061938D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241199 1 O py 35 -0.179961 2 N py
4 0.161498 1 O py 12 0.142556 1 O py
63 0.140251 3 O pz 34 0.137326 2 N px
31 -0.117805 2 N py 275 -0.117845 13 H s
153 -0.108097 7 N py 274 -0.106797 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024113D+00
MO Center= -4.4D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194941 5 C pz 245 -0.194909 11 N pz
63 0.156388 3 O pz 188 0.152023 9 C s
34 0.148988 2 N px 96 0.132722 5 C pz
243 0.132530 11 N px 241 -0.131439 11 N pz
59 0.105242 3 O pz 36 -0.101984 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808835D-01
MO Center= -1.9D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184711 7 N py 36 0.170652 2 N pz
99 0.167772 5 C py 127 0.165491 6 N pz
128 0.137158 6 N s 126 -0.135581 6 N py
174 0.132396 8 H s 149 0.128112 7 N py
154 -0.120396 7 N pz 32 0.115487 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529888D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158085 2 N py 98 0.151862 5 C px
125 0.135162 6 N px 36 0.133146 2 N pz
154 0.124840 7 N pz 61 0.118539 3 O px
31 0.103334 2 N py 40 0.097527 2 N pz
94 0.097906 5 C px 129 0.096602 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425871D-01
MO Center= 5.6D-01, 3.0D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258443 11 N py 153 0.198269 7 N py
190 -0.189047 9 C py 265 -0.187558 12 H s
240 0.175947 11 N py 159 0.143571 7 N s
149 0.132411 7 N py 264 -0.131900 12 H s
186 -0.128963 9 C py 248 0.113998 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122737D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183616 7 N px 61 -0.147344 3 O px
64 0.140329 3 O s 125 0.129363 6 N px
36 -0.128652 2 N pz 156 0.126797 7 N px
148 0.118610 7 N px 127 0.108836 6 N pz
189 0.105623 9 C px 35 -0.104757 2 N py
Vector 25 Occ=2.000000D+00 E=-8.817302D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274684 1 O px 10 0.268534 1 O s
11 0.197698 1 O px 6 0.195232 1 O s
3 0.190403 1 O px 63 -0.177131 3 O pz
64 0.173918 3 O s 37 -0.149718 2 N s
60 0.142504 3 O s 275 -0.132874 13 H s
Vector 26 Occ=2.000000D+00 E=-8.550069D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.432922 10 O s 215 0.294619 10 O s
218 -0.286853 10 O pz 188 -0.222937 9 C s
214 -0.207529 10 O pz 192 -0.184396 9 C s
216 0.168963 10 O px 191 0.163152 9 C pz
222 -0.148896 10 O pz 212 0.121818 10 O px
Vector 27 Occ=2.000000D+00 E=-8.196732D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185654 10 O px 189 0.178926 9 C px
125 -0.161698 6 N px 243 0.160819 11 N px
152 -0.151265 7 N px 220 0.141320 10 O px
212 0.125068 10 O px 247 0.124743 11 N px
185 0.120867 9 C px 129 -0.119491 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012587D-01
MO Center= -4.7D-01, -7.2D-01, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.222380 3 O px 9 0.212335 1 O pz
64 0.202783 3 O s 13 0.180263 1 O pz
65 -0.159260 3 O px 57 -0.154110 3 O px
5 0.145747 1 O pz 10 -0.139527 1 O s
34 0.129945 2 N px 60 0.114459 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933361D-01
MO Center= -1.7D-01, 8.9D-01, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372610 6 N s 124 0.215904 6 N s
126 0.180477 6 N py 127 0.167975 6 N pz
217 0.165406 10 O py 125 -0.152174 6 N px
101 -0.149260 5 C s 155 -0.141309 7 N s
130 0.129237 6 N py 221 0.123710 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751192D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273751 1 O pz 13 0.241843 1 O pz
5 0.187513 1 O pz 243 -0.147906 11 N px
98 -0.144587 5 C px 7 0.125755 1 O px
216 0.118518 10 O px 247 -0.111152 11 N px
102 -0.110267 5 C px 152 0.104180 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677183D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362885 3 O py 66 0.314498 3 O py
58 0.249635 3 O py 7 -0.144506 1 O px
105 -0.136503 5 C s 132 -0.135004 6 N s
128 -0.125354 6 N s 101 -0.124015 5 C s
159 0.120794 7 N s 11 -0.115929 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039402D-01
MO Center= 9.3D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355291 10 O py 221 0.286924 10 O py
213 0.244338 10 O py 128 -0.165396 6 N s
159 -0.162901 7 N s 41 0.146760 2 N s
216 -0.117977 10 O px 127 -0.115935 6 N pz
154 0.110499 7 N pz 153 0.092347 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803987D-01
MO Center= 7.5D-02, -5.4D-01, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194296 11 N px 34 0.183601 2 N px
247 -0.170759 11 N px 9 -0.166575 1 O pz
13 -0.162935 1 O pz 38 0.162697 2 N px
216 0.150420 10 O px 239 -0.128875 11 N px
245 -0.125661 11 N pz 36 0.124063 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.651442D-01
MO Center= -1.2D-01, 6.5D-01, -6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240552 6 N px 125 0.236012 6 N px
156 -0.231888 7 N px 152 -0.221256 7 N px
34 -0.178578 2 N px 38 -0.169404 2 N px
121 0.155491 6 N px 148 -0.144330 7 N px
131 0.140028 6 N pz 158 -0.139970 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087758D-01
MO Center= -6.6D-02, 2.2D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415380 5 C px 98 0.304744 5 C px
129 -0.276460 6 N px 104 0.264363 5 C pz
125 -0.211546 6 N px 94 0.193057 5 C px
100 0.186234 5 C pz 156 0.180712 7 N px
38 -0.177330 2 N px 40 -0.177481 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677914D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493472 9 C px 189 0.326744 9 C px
195 0.288523 9 C pz 247 -0.261594 11 N px
220 -0.248068 10 O px 102 0.223361 5 C px
216 -0.210117 10 O px 185 0.208638 9 C px
191 0.191714 9 C pz 243 -0.168798 11 N px
Vector 37 Occ=0.000000D+00 E=-3.490513D-01
MO Center= -6.2D-01, -9.1D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.371841 2 N s 68 -0.740488 3 O s
37 0.627224 2 N s 64 -0.512397 3 O s
132 -0.453444 6 N s 84 0.410843 4 H s
10 -0.315644 1 O s 14 -0.311678 1 O s
60 -0.241715 3 O s 65 -0.239061 3 O px
Vector 38 Occ=0.000000D+00 E=-3.425527D-01
MO Center= -3.8D-01, -9.1D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.586680 6 N s 14 0.548627 1 O s
276 -0.462808 13 H s 10 0.452798 1 O s
68 -0.430060 3 O s 246 0.381072 11 N s
159 0.352949 7 N s 128 -0.309210 6 N s
103 0.287553 5 C py 43 0.283664 2 N py
Vector 39 Occ=0.000000D+00 E=-3.235056D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.851869 6 N s 196 -0.666605 9 C s
41 0.658062 2 N s 155 0.567791 7 N s
37 0.499425 2 N s 192 -0.493143 9 C s
246 0.493656 11 N s 266 -0.413063 12 H s
162 -0.407772 7 N pz 14 -0.364325 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086752D-01
MO Center= -4.6D-01, -4.1D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.151216 2 N s 37 0.887614 2 N s
105 -0.768992 5 C s 159 -0.744864 7 N s
175 0.491828 8 H s 33 0.357966 2 N s
84 -0.357591 4 H s 155 -0.349617 7 N s
250 -0.316808 11 N s 276 -0.314206 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897462D-01
MO Center= -1.0D-02, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.673304 2 N s 175 -0.643772 8 H s
105 0.520287 5 C s 159 0.498000 7 N s
132 -0.481971 6 N s 84 -0.430703 4 H s
155 0.368574 7 N s 176 -0.356199 8 H s
267 0.338907 12 H s 37 0.319627 2 N s
Vector 42 Occ=0.000000D+00 E=-2.850848D-01
MO Center= 7.3D-02, -5.1D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723667 5 C s 276 -0.581539 13 H s
196 0.549817 9 C s 266 -0.532041 12 H s
192 -0.509075 9 C s 108 0.377601 5 C pz
223 -0.377639 10 O s 41 0.370608 2 N s
101 -0.313496 5 C s 135 -0.313059 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581725D-01
MO Center= -3.7D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.311188 6 N s 196 -0.975627 9 C s
159 -0.831169 7 N s 84 0.676071 4 H s
276 -0.591466 13 H s 266 0.557129 12 H s
68 -0.477688 3 O s 250 -0.474026 11 N s
14 0.469276 1 O s 106 0.455994 5 C px
Vector 44 Occ=0.000000D+00 E=-2.428466D-01
MO Center= 1.9D-01, 1.9D-01, -7.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.657584 9 C s 105 -0.851474 5 C s
192 0.832920 9 C s 132 -0.795220 6 N s
108 0.632366 5 C pz 162 0.499977 7 N pz
253 0.477348 11 N pz 250 0.446560 11 N s
199 0.421679 9 C pz 106 0.377692 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385278D-01
MO Center= 2.2D-01, 5.5D-01, 6.1D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.159464 9 C s 105 -0.985123 5 C s
192 0.851109 9 C s 68 -0.822219 3 O s
14 0.776903 1 O s 84 0.713938 4 H s
107 -0.644387 5 C py 276 -0.636883 13 H s
108 -0.466513 5 C pz 44 0.462864 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.310164D-01
MO Center= 5.0D-01, 3.5D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.469590 5 C pz 41 -1.256070 2 N s
106 -0.960114 5 C px 199 0.643657 9 C pz
276 -0.642665 13 H s 107 -0.626995 5 C py
196 0.608390 9 C s 159 -0.580825 7 N s
223 0.545244 10 O s 14 0.494762 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134567D-01
MO Center= 1.4D-02, -1.7D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.099183 2 N s 132 -1.982332 6 N s
107 1.760426 5 C py 159 1.299881 7 N s
14 -1.146264 1 O s 101 0.979575 5 C s
196 -0.877854 9 C s 108 -0.725614 5 C pz
42 0.445998 2 N px 267 -0.422575 12 H s
Vector 48 Occ=0.000000D+00 E=-1.925117D-01
MO Center= 4.2D-02, 6.2D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.433644 6 N s 159 -6.107515 7 N s
162 -1.921159 7 N pz 135 -1.770246 6 N pz
105 1.660110 5 C s 107 -1.366681 5 C py
161 1.271469 7 N py 41 1.142753 2 N s
196 -1.027883 9 C s 252 0.974942 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899228D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.594424 7 N s 132 3.416978 6 N s
160 1.092606 7 N px 135 -1.028077 6 N pz
162 -0.935565 7 N pz 107 -0.893790 5 C py
134 0.893912 6 N py 253 -0.876803 11 N pz
133 0.825448 6 N px 106 -0.701867 5 C px
Vector 50 Occ=0.000000D+00 E=-1.799989D-01
MO Center= -1.3D-01, -5.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.397576 6 N s 159 -2.339302 7 N s
162 -1.138833 7 N pz 196 -1.119994 9 C s
41 0.970478 2 N s 105 0.931585 5 C s
42 -0.901406 2 N px 276 0.866917 13 H s
251 0.805395 11 N px 14 -0.758189 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718247D-01
MO Center= 2.4D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.820586 5 C pz 159 -2.450281 7 N s
250 1.921771 11 N s 132 1.484000 6 N s
68 1.430362 3 O s 134 1.334344 6 N py
84 -1.311117 4 H s 41 -1.117363 2 N s
162 -1.044812 7 N pz 199 -0.940694 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606907D-01
MO Center= 1.8D-01, -6.7D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.178875 9 C s 159 -1.801618 7 N s
108 1.585774 5 C pz 101 -1.398596 5 C s
198 -1.391273 9 C py 276 1.282580 13 H s
132 1.246996 6 N s 199 0.976822 9 C pz
14 -0.956314 1 O s 161 0.845046 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568458D-01
MO Center= 8.7D-01, -6.2D-01, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.977622 2 N s 252 -1.954524 11 N py
132 1.286292 6 N s 196 -1.178563 9 C s
198 1.167344 9 C py 14 -1.044936 1 O s
108 -1.045131 5 C pz 107 1.010078 5 C py
42 -0.989425 2 N px 68 -0.985701 3 O s
Vector 54 Occ=0.000000D+00 E=-1.529098D-01
MO Center= -2.1D-01, 2.9D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.778004 5 C pz 41 -3.178770 2 N s
196 3.184613 9 C s 106 -2.871190 5 C px
159 -2.801548 7 N s 135 -1.502573 6 N pz
198 1.270780 9 C py 267 1.213838 12 H s
132 1.138938 6 N s 250 1.028620 11 N s
Vector 55 Occ=0.000000D+00 E=-1.481019D-01
MO Center= -6.0D-01, -1.9D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.778392 7 N s 41 4.352485 2 N s
132 -4.095444 6 N s 68 -2.631770 3 O s
44 2.135676 2 N pz 162 1.867101 7 N pz
135 1.427076 6 N pz 108 -1.401060 5 C pz
14 -1.346247 1 O s 85 -1.322744 4 H s
Vector 56 Occ=0.000000D+00 E=-1.290948D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.266480 6 N s 105 2.092306 5 C s
107 1.834556 5 C py 44 1.329871 2 N pz
134 -1.232514 6 N py 159 -1.225969 7 N s
161 1.211639 7 N py 252 -1.101232 11 N py
199 -0.960872 9 C pz 276 -0.942362 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255506D-01
MO Center= -4.3D-02, -8.9D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.396197 6 N s 159 -3.312736 7 N s
105 -2.866266 5 C s 161 1.854219 7 N py
107 1.827019 5 C py 176 -1.688494 8 H s
250 1.573206 11 N s 43 1.562972 2 N py
41 1.538480 2 N s 162 -1.429916 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152257D-01
MO Center= 5.3D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.134636 9 C s 267 -2.560835 12 H s
68 1.827515 3 O s 42 1.737830 2 N px
132 1.441520 6 N s 252 -1.329584 11 N py
159 -1.255188 7 N s 41 -1.224673 2 N s
15 -0.983834 1 O px 199 0.967822 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.135008D-01
MO Center= -6.6D-01, 3.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.653739 11 N s 43 -2.401701 2 N py
14 -2.252332 1 O s 107 1.894637 5 C py
267 1.803406 12 H s 176 -1.686022 8 H s
160 1.363443 7 N px 42 1.316200 2 N px
105 -1.274038 5 C s 161 1.278645 7 N py
Vector 60 Occ=0.000000D+00 E=-1.091177D-01
MO Center= 2.8D-01, 5.5D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.922051 9 C s 108 6.572577 5 C pz
105 -6.383401 5 C s 199 4.392339 9 C pz
132 4.133987 6 N s 41 -4.083036 2 N s
159 -3.728632 7 N s 106 -3.234317 5 C px
107 -2.129987 5 C py 198 -2.104898 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021489D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.569745 5 C s 159 6.838727 7 N s
132 -6.179662 6 N s 196 -6.184138 9 C s
108 -4.068812 5 C pz 199 -3.590847 9 C pz
176 -2.370130 8 H s 106 2.274787 5 C px
107 1.879983 5 C py 135 1.760173 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011340D-01
MO Center= -2.6D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.777679 9 C s 43 4.132386 2 N py
107 -4.139033 5 C py 14 3.237673 1 O s
41 -3.051446 2 N s 267 -2.556918 12 H s
132 -2.452405 6 N s 134 2.046347 6 N py
108 2.010362 5 C pz 42 -1.994731 2 N px
Vector 63 Occ=0.000000D+00 E=-9.223497D-02
MO Center= -3.3D-01, -9.0D-02, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.059520 5 C s 196 -7.285146 9 C s
159 -4.556805 7 N s 132 3.490263 6 N s
135 -3.193190 6 N pz 250 -2.651463 11 N s
107 2.547210 5 C py 199 -2.330433 9 C pz
160 2.257159 7 N px 176 1.987795 8 H s
Vector 64 Occ=0.000000D+00 E=-8.435756D-02
MO Center= -1.3D-01, -8.5D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.932872 9 C s 108 6.676387 5 C pz
41 -5.817815 2 N s 105 -5.110043 5 C s
107 -5.074966 5 C py 44 -3.202348 2 N pz
159 -3.214294 7 N s 68 3.038373 3 O s
250 -3.052717 11 N s 199 2.973714 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.095398D-02
MO Center= 1.0D-01, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.808195 5 C px 68 -2.913484 3 O s
14 2.803472 1 O s 132 -2.505247 6 N s
42 -2.448453 2 N px 43 2.151260 2 N py
133 -2.115873 6 N px 251 -2.033254 11 N px
108 1.609486 5 C pz 69 -1.199666 3 O px
Vector 66 Occ=0.000000D+00 E=-6.473722D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.399598 7 N s 105 -5.162737 5 C s
41 4.877077 2 N s 43 -3.588639 2 N py
276 -2.151839 13 H s 44 -1.975055 2 N pz
134 -1.893106 6 N py 14 -1.827077 1 O s
16 -1.793714 1 O py 198 -1.782203 9 C py
Vector 67 Occ=0.000000D+00 E=-5.442477D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.050513 7 N s 105 -7.899870 5 C s
132 -6.773118 6 N s 41 5.087072 2 N s
107 -3.693174 5 C py 250 3.585108 11 N s
43 2.958625 2 N py 162 2.753597 7 N pz
101 -2.471184 5 C s 135 2.154403 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.246696D-02
MO Center= -1.3D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.131646 9 C s 250 -5.347277 11 N s
41 -4.544419 2 N s 132 -4.322489 6 N s
159 2.555484 7 N s 108 2.454402 5 C pz
106 -2.070721 5 C px 267 -2.074791 12 H s
101 2.045703 5 C s 199 2.015938 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.865374D-02
MO Center= -7.2D-02, -8.5D-01, 2.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.020149 9 C s 107 2.702059 5 C py
42 2.576759 2 N px 105 -2.441793 5 C s
253 2.374764 11 N pz 159 2.293766 7 N s
132 -2.278556 6 N s 15 -1.995903 1 O px
250 -1.993106 11 N s 43 -1.968603 2 N py
Vector 70 Occ=0.000000D+00 E=-3.885883D-02
MO Center= -5.9D-02, -6.2D-01, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.013672 2 N px 276 -2.878792 13 H s
15 -2.527467 1 O px 161 -2.403799 7 N py
267 2.406072 12 H s 198 2.212277 9 C py
43 -2.095748 2 N py 132 -2.019492 6 N s
105 -1.736568 5 C s 106 -1.709659 5 C px
Vector 71 Occ=0.000000D+00 E=-3.681371D-02
MO Center= 3.3D-01, -1.1D-01, -7.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.071771 5 C s 196 -13.575307 9 C s
159 8.149245 7 N s 41 -7.105148 2 N s
108 -5.347626 5 C pz 253 -5.347210 11 N pz
251 3.380852 11 N px 198 3.298074 9 C py
199 -3.190603 9 C pz 134 -3.153781 6 N py
Vector 72 Occ=0.000000D+00 E=-2.956068D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.665260 7 N s 132 9.092314 6 N s
250 6.368883 11 N s 41 -6.155059 2 N s
44 5.094508 2 N pz 14 3.610214 1 O s
135 -3.484534 6 N pz 105 2.510603 5 C s
43 2.493329 2 N py 106 -2.029958 5 C px
Vector 73 Occ=0.000000D+00 E=-2.056472D-02
MO Center= 1.2D-01, 1.4D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.337085 2 N s 105 -5.807363 5 C s
107 5.440310 5 C py 132 -5.296744 6 N s
108 -5.097146 5 C pz 252 -4.417032 11 N py
198 4.131341 9 C py 159 -3.551067 7 N s
44 -3.487830 2 N pz 266 -2.854962 12 H s
Vector 74 Occ=0.000000D+00 E=-1.560413D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.262093 2 N s 250 -9.560961 11 N s
108 -8.966930 5 C pz 196 -7.888325 9 C s
132 -6.567032 6 N s 105 6.116664 5 C s
159 6.019076 7 N s 106 5.432135 5 C px
135 4.479994 6 N pz 162 3.612553 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.415167D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.536485 11 N s 132 -9.933977 6 N s
108 6.785214 5 C pz 105 -6.417575 5 C s
162 5.274124 7 N pz 196 4.839740 9 C s
198 4.323806 9 C py 161 -3.889062 7 N py
159 3.863997 7 N s 41 -3.754796 2 N s
Vector 76 Occ=0.000000D+00 E= 1.175684D-02
MO Center= -1.9D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.698013 2 N py 107 -8.186768 5 C py
14 8.002338 1 O s 159 7.316053 7 N s
42 -6.560605 2 N px 68 -6.541024 3 O s
250 -5.051975 11 N s 44 4.458712 2 N pz
106 3.884169 5 C px 196 3.389882 9 C s
Vector 77 Occ=0.000000D+00 E= 1.751802D-02
MO Center= -1.8D-01, 3.3D-01, 6.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.196312 2 N s 132 -10.195033 6 N s
107 5.379051 5 C py 196 -5.045630 9 C s
105 4.598083 5 C s 84 -4.246900 4 H s
159 4.194601 7 N s 71 3.781116 3 O pz
133 -2.012729 6 N px 134 1.959709 6 N py
Vector 78 Occ=0.000000D+00 E= 2.991579D-02
MO Center= -1.0D-01, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.657356 6 N s 196 22.220494 9 C s
159 -21.700022 7 N s 41 -16.834699 2 N s
108 16.686140 5 C pz 105 -15.998845 5 C s
107 -7.841724 5 C py 135 -7.416308 6 N pz
106 -6.311803 5 C px 250 4.948444 11 N s
Vector 79 Occ=0.000000D+00 E= 3.630228D-02
MO Center= 7.7D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.073865 7 N s 132 7.471816 6 N s
106 -3.656007 5 C px 197 2.613037 9 C px
41 -2.257890 2 N s 224 -2.192165 10 O px
199 2.108168 9 C pz 162 -2.089090 7 N pz
42 1.808579 2 N px 68 1.750061 3 O s
Vector 80 Occ=0.000000D+00 E= 4.141982D-02
MO Center= 8.8D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.381471 6 N py 43 4.988290 2 N py
266 4.675228 12 H s 252 4.431798 11 N py
250 -3.217767 11 N s 107 -3.145620 5 C py
14 2.942051 1 O s 105 2.809865 5 C s
192 -2.443641 9 C s 161 -2.398913 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630320D-02
MO Center= 3.7D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.019601 7 N s 132 30.128291 6 N s
41 22.509125 2 N s 108 -9.328815 5 C pz
196 -9.005194 9 C s 135 -8.883639 6 N pz
162 -8.345534 7 N pz 14 -7.996022 1 O s
68 -6.180232 3 O s 44 5.868206 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.525686D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.318881 2 N s 223 -7.664561 10 O s
134 4.951777 6 N py 196 -4.844031 9 C s
105 4.716749 5 C s 162 -4.726620 7 N pz
43 4.438357 2 N py 68 -3.832224 3 O s
160 3.512729 7 N px 108 -3.417162 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.277145D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.007827 7 N s 132 -18.873852 6 N s
161 -14.100975 7 N py 250 -10.565304 11 N s
252 -8.517709 11 N py 43 6.410684 2 N py
162 5.172718 7 N pz 44 -4.957113 2 N pz
175 4.880845 8 H s 107 -4.554183 5 C py
Vector 84 Occ=0.000000D+00 E= 8.805938D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.308754 7 N s 132 41.902242 6 N s
105 -22.889564 5 C s 196 21.447068 9 C s
135 -12.363366 6 N pz 162 -11.667850 7 N pz
199 10.410097 9 C pz 108 8.436933 5 C pz
134 7.873357 6 N py 160 6.974235 7 N px
Vector 85 Occ=0.000000D+00 E= 8.915239D-02
MO Center= 5.2D-01, 2.1D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.035974 7 N s 196 25.619186 9 C s
105 -25.157263 5 C s 132 -20.219938 6 N s
108 13.462054 5 C pz 14 -11.047959 1 O s
135 10.401504 6 N pz 134 -9.522749 6 N py
42 8.850239 2 N px 106 -8.776679 5 C px
Vector 86 Occ=0.000000D+00 E= 9.407644D-02
MO Center= 5.6D-01, 6.9D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.684882 7 N s 252 -6.239633 11 N py
105 5.365480 5 C s 266 -4.903833 12 H s
198 -4.295358 9 C py 196 -3.869102 9 C s
132 -3.336428 6 N s 107 3.307984 5 C py
250 -3.015874 11 N s 14 2.994487 1 O s
Vector 87 Occ=0.000000D+00 E= 1.142739D-01
MO Center= 2.1D-01, 3.0D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.831337 7 N s 132 -9.581918 6 N s
68 -4.952982 3 O s 135 3.051710 6 N pz
196 -2.923694 9 C s 162 2.701763 7 N pz
105 2.597315 5 C s 44 2.561023 2 N pz
134 -2.011667 6 N py 14 1.759866 1 O s
Vector 88 Occ=0.000000D+00 E= 1.197198D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.327753 2 N s 159 20.119417 7 N s
132 -19.588940 6 N s 68 -15.272368 3 O s
196 -15.254381 9 C s 14 -14.115606 1 O s
108 -11.038921 5 C pz 105 9.055549 5 C s
44 8.093225 2 N pz 107 7.368218 5 C py
Vector 89 Occ=0.000000D+00 E= 1.537576D-01
MO Center= 5.0D-02, -1.7D-02, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.927116 1 O s 159 -10.171464 7 N s
196 9.108107 9 C s 68 -8.345021 3 O s
132 7.384288 6 N s 43 6.843086 2 N py
105 -6.452763 5 C s 223 -6.410724 10 O s
42 -4.682955 2 N px 108 4.688763 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716359D-01
MO Center= -3.2D-01, -9.3D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.846801 7 N s 132 -38.457829 6 N s
68 -15.296408 3 O s 135 12.698991 6 N pz
196 -12.121602 9 C s 14 11.220295 1 O s
105 9.346977 5 C s 162 8.869270 7 N pz
43 8.612304 2 N py 108 -6.310450 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057532D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.685167 7 N s 132 12.067532 6 N s
14 -6.219124 1 O s 43 -5.786093 2 N py
68 5.434750 3 O s 42 4.382822 2 N px
135 -4.116043 6 N pz 276 -3.454307 13 H s
162 -3.264960 7 N pz 84 3.018507 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157515D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.368051 7 N s 41 12.067425 2 N s
132 -11.360469 6 N s 14 -6.813227 1 O s
196 -6.600550 9 C s 43 -6.521567 2 N py
108 -5.683574 5 C pz 135 5.577256 6 N pz
44 5.085140 2 N pz 134 -5.091871 6 N py
Vector 93 Occ=0.000000D+00 E= 2.421821D-01
MO Center= -1.2D-01, -2.9D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.740953 6 N s 159 -17.250244 7 N s
68 11.437374 3 O s 14 -8.190814 1 O s
41 -7.191071 2 N s 42 6.966880 2 N px
196 6.744462 9 C s 105 -6.408923 5 C s
43 -6.182807 2 N py 108 6.091043 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501033D-01
MO Center= 8.2D-02, -7.3D-01, -7.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.350407 11 N s 105 -7.193704 5 C s
14 6.101478 1 O s 252 -5.839485 11 N py
196 5.596394 9 C s 266 -5.558985 12 H s
159 -4.859717 7 N s 253 4.858693 11 N pz
103 4.827537 5 C py 43 4.347817 2 N py
Vector 95 Occ=0.000000D+00 E= 2.689805D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.100673 6 N s 159 -10.878183 7 N s
250 8.074227 11 N s 14 5.921855 1 O s
135 -5.913217 6 N pz 41 -4.916096 2 N s
42 -4.899904 2 N px 175 -4.415056 8 H s
44 4.015148 2 N pz 162 -3.834587 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.735302D-01
MO Center= 4.2D-01, 1.9D-01, -8.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.271579 6 N s 276 -2.778422 13 H s
196 2.758192 9 C s 84 -2.654872 4 H s
108 2.592766 5 C pz 175 -2.574894 8 H s
101 2.538705 5 C s 253 2.431504 11 N pz
161 2.387994 7 N py 42 -2.328295 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760343D-01
MO Center= -1.1D-01, 7.0D-02, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.876086 3 O s 250 -4.055235 11 N s
14 -3.571726 1 O s 42 2.940522 2 N px
43 -2.929632 2 N py 101 2.881606 5 C s
266 2.329575 12 H s 159 -2.285336 7 N s
196 2.087514 9 C s 16 -1.389307 1 O py
Vector 98 Occ=0.000000D+00 E= 2.858795D-01
MO Center= 3.9D-01, 4.6D-01, -7.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.319176 11 N s 161 -7.581250 7 N py
175 7.387692 8 H s 266 -6.420645 12 H s
105 -6.044989 5 C s 159 -5.844364 7 N s
14 -3.736384 1 O s 104 3.610221 5 C pz
108 3.525750 5 C pz 246 3.400091 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001621D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.541358 1 O s 43 4.901706 2 N py
42 -4.844972 2 N px 68 -4.790304 3 O s
105 4.510127 5 C s 196 -3.761220 9 C s
44 2.635830 2 N pz 175 -2.596391 8 H s
106 2.164479 5 C px 161 2.151939 7 N py
Vector 100 Occ=0.000000D+00 E= 3.171566D-01
MO Center= 1.7D-01, 9.0D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.677676 2 N s 101 -6.093827 5 C s
104 -5.536128 5 C pz 266 -4.644689 12 H s
159 -4.180092 7 N s 108 -4.121820 5 C pz
252 -4.088480 11 N py 37 3.847029 2 N s
192 3.723955 9 C s 251 3.474935 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293524D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.552130 7 N s 105 -8.250956 5 C s
132 -6.044008 6 N s 196 5.536971 9 C s
135 4.911170 6 N pz 250 -4.432527 11 N s
134 -3.576321 6 N py 107 -3.413669 5 C py
198 -2.897733 9 C py 128 2.407941 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393535D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.546394 2 N s 162 1.442644 7 N pz
159 1.357516 7 N s 134 -1.000948 6 N py
160 0.970197 7 N px 266 -0.939230 12 H s
252 -0.872957 11 N py 84 -0.831816 4 H s
128 0.702890 6 N s 101 -0.672506 5 C s
Vector 103 Occ=0.000000D+00 E= 3.547876D-01
MO Center= 3.4D-02, 7.9D-02, -3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.427142 5 C s 250 6.722572 11 N s
159 -6.519684 7 N s 194 5.409428 9 C py
132 3.498043 6 N s 103 -3.142125 5 C py
68 -3.112772 3 O s 249 -2.935111 11 N pz
108 2.860316 5 C pz 37 -2.836034 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664076D-01
MO Center= -2.1D-01, -2.8D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.788789 1 O s 43 5.663474 2 N py
250 5.544914 11 N s 41 -4.890001 2 N s
132 -3.431828 6 N s 195 -3.340394 9 C pz
105 -3.169083 5 C s 107 -3.113919 5 C py
159 3.013293 7 N s 252 2.912911 11 N py
Vector 105 Occ=0.000000D+00 E= 3.751742D-01
MO Center= 3.3D-03, 2.0D-01, -7.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.876512 2 N s 196 -8.058091 9 C s
14 -6.818274 1 O s 68 -6.582513 3 O s
104 5.465489 5 C pz 105 4.990636 5 C s
192 4.632294 9 C s 108 -3.969920 5 C pz
102 -3.280620 5 C px 107 3.120680 5 C py
Vector 106 Occ=0.000000D+00 E= 3.810866D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.649960 5 C s 105 5.262728 5 C s
68 -4.075265 3 O s 103 -3.839733 5 C py
250 -3.632842 11 N s 44 3.183126 2 N pz
107 -2.960859 5 C py 162 2.898371 7 N pz
128 2.768836 6 N s 253 -2.748063 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.161877D-01
MO Center= 7.7D-02, -6.8D-02, -2.2D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.070763 5 C s 196 -13.127097 9 C s
101 11.028376 5 C s 108 -9.707136 5 C pz
250 -7.740876 11 N s 132 -7.276032 6 N s
44 5.884205 2 N pz 223 5.775244 10 O s
14 5.317165 1 O s 106 5.086943 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205331D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.590606 2 N s 250 -3.078466 11 N s
104 -2.655190 5 C pz 252 -2.590012 11 N py
161 -2.520363 7 N py 175 2.192018 8 H s
155 2.167399 7 N s 160 2.106845 7 N px
105 -2.056509 5 C s 128 -1.951607 6 N s
Vector 109 Occ=0.000000D+00 E= 4.345097D-01
MO Center= -1.1D-01, 2.5D-01, 3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.727812 2 N s 252 -7.157585 11 N py
161 -6.574264 7 N py 159 -5.701222 7 N s
134 5.636555 6 N py 101 5.564947 5 C s
175 5.094849 8 H s 250 -4.917376 11 N s
128 -4.829193 6 N s 68 -4.769078 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494084D-01
MO Center= -1.7D-01, 6.9D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.930897 2 N py 159 -4.635500 7 N s
41 4.580495 2 N s 135 -3.755364 6 N pz
101 -3.228471 5 C s 42 -3.179297 2 N px
134 2.880865 6 N py 68 -2.841409 3 O s
132 2.799993 6 N s 192 -2.593995 9 C s
Vector 111 Occ=0.000000D+00 E= 4.592559D-01
MO Center= -1.7D-01, 3.2D-03, 8.0D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.324607 9 C s 223 -6.234428 10 O s
192 5.844879 9 C s 43 -4.401097 2 N py
105 -4.349228 5 C s 68 4.101973 3 O s
101 4.005607 5 C s 132 -3.936525 6 N s
108 3.790232 5 C pz 195 -3.631888 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.809954D-01
MO Center= 3.4D-01, -3.9D-01, -4.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.105458 9 C s 196 6.440167 9 C s
223 -6.354263 10 O s 250 -6.106015 11 N s
101 5.776027 5 C s 252 -3.688453 11 N py
103 3.640966 5 C py 219 -3.549646 10 O s
248 -3.040413 11 N py 195 -2.955977 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852324D-01
MO Center= -6.2D-02, 4.2D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.657799 2 N px 10 -1.372829 1 O s
250 -1.311243 11 N s 253 1.167530 11 N pz
156 1.145039 7 N px 129 -1.129023 6 N px
161 -1.067944 7 N py 132 -1.044297 6 N s
134 1.048421 6 N py 252 -1.047396 11 N py
Vector 114 Occ=0.000000D+00 E= 4.922402D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.447092 6 N s 159 -20.113614 7 N s
41 -12.033447 2 N s 196 8.405511 9 C s
135 -8.262812 6 N pz 108 5.813821 5 C pz
103 -5.686534 5 C py 162 -5.103760 7 N pz
105 -4.052096 5 C s 133 3.925605 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089039D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.275643 7 N s 132 -12.008483 6 N s
105 7.776083 5 C s 41 -4.970011 2 N s
196 -4.954220 9 C s 101 4.795468 5 C s
135 3.438557 6 N pz 161 -3.319878 7 N py
128 -3.228089 6 N s 68 -3.002599 3 O s
Vector 116 Occ=0.000000D+00 E= 5.197053D-01
MO Center= -1.5D-01, 8.5D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.055664 6 N s 159 -17.574958 7 N s
223 -7.505077 10 O s 162 -5.983881 7 N pz
135 -5.245988 6 N pz 250 4.992253 11 N s
105 -4.791705 5 C s 195 -4.798060 9 C pz
134 4.234538 6 N py 41 4.054427 2 N s
Vector 117 Occ=0.000000D+00 E= 5.328310D-01
MO Center= 3.6D-01, 5.7D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.381760 7 N s 132 -11.040553 6 N s
192 -8.336760 9 C s 41 -7.369298 2 N s
196 -7.196262 9 C s 250 6.911495 11 N s
105 4.093123 5 C s 161 -3.954546 7 N py
157 -3.866190 7 N py 195 -3.183956 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499971D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.917644 7 N s 132 -5.082600 6 N s
196 -2.362250 9 C s 192 -2.230039 9 C s
223 1.674684 10 O s 162 1.621993 7 N pz
135 1.589069 6 N pz 134 -1.363480 6 N py
102 -1.291292 5 C px 41 -1.157976 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633152D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.990833 7 N s 132 -3.406048 6 N s
196 -2.291619 9 C s 194 -2.155001 9 C py
248 1.579795 11 N py 101 -1.415014 5 C s
249 1.418788 11 N pz 67 1.394288 3 O pz
108 -1.380501 5 C pz 156 1.360275 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906319D-01
MO Center= 5.2D-02, -1.9D-02, 8.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.652713 7 N s 132 -11.904987 6 N s
41 -9.200518 2 N s 250 5.783404 11 N s
155 -5.471222 7 N s 162 3.838077 7 N pz
246 -3.445821 11 N s 68 3.321013 3 O s
108 3.223216 5 C pz 130 3.207017 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978126D-01
MO Center= -7.1D-01, -6.3D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.381523 7 N s 37 -3.070486 2 N s
196 -2.552083 9 C s 132 -2.524670 6 N s
101 2.186506 5 C s 68 -2.076561 3 O s
108 -1.699440 5 C pz 103 -1.572717 5 C py
71 -1.532329 3 O pz 106 1.513270 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267740D-01
MO Center= 9.6D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.461618 6 N s 159 -5.939696 7 N s
43 5.695681 2 N py 104 -5.324557 5 C pz
105 -4.979305 5 C s 14 4.932089 1 O s
196 4.814025 9 C s 250 -4.490802 11 N s
101 -3.917839 5 C s 252 -3.632612 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419490D-01
MO Center= 7.1D-02, 2.4D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.511156 6 N s 161 -4.840021 7 N py
250 -4.767813 11 N s 155 -4.266752 7 N s
252 -4.205950 11 N py 175 3.619632 8 H s
266 -3.069891 12 H s 68 -2.773244 3 O s
64 -2.732710 3 O s 103 -2.494352 5 C py
Vector 124 Occ=0.000000D+00 E= 6.492130D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.684076 6 N s 159 -19.301469 7 N s
196 10.204521 9 C s 105 -8.710515 5 C s
192 6.179886 9 C s 246 -5.004687 11 N s
103 -4.496365 5 C py 108 4.371725 5 C pz
162 -4.266707 7 N pz 135 -4.099890 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805795D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.053886 2 N s 132 -4.340531 6 N s
68 3.931689 3 O s 103 3.238162 5 C py
107 3.248034 5 C py 38 2.737213 2 N px
67 -2.605004 3 O pz 14 -2.510073 1 O s
11 -2.379067 1 O px 192 -2.368785 9 C s
Vector 126 Occ=0.000000D+00 E= 6.902587D-01
MO Center= 4.7D-01, 7.5D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.497478 11 N s 196 3.453132 9 C s
195 3.311847 9 C pz 155 -3.051503 7 N s
105 -2.579392 5 C s 14 -2.503809 1 O s
252 -2.508561 11 N py 192 2.385673 9 C s
246 -2.380731 11 N s 132 2.324946 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968063D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.702948 1 O s 41 -5.629945 2 N s
132 4.722513 6 N s 195 -4.723171 9 C pz
223 -4.431587 10 O s 43 4.099323 2 N py
103 -3.907223 5 C py 101 -3.693925 5 C s
39 3.643859 2 N py 107 -3.478051 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022649D-01
MO Center= 7.0D-02, -5.1D-01, 4.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.810193 5 C s 246 -6.722067 11 N s
159 5.778612 7 N s 196 5.257318 9 C s
105 -3.852331 5 C s 132 -3.631992 6 N s
41 -3.555139 2 N s 108 2.775639 5 C pz
40 2.672822 2 N pz 175 -2.185106 8 H s
Vector 129 Occ=0.000000D+00 E= 7.171376D-01
MO Center= 1.7D-01, 4.2D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.264731 7 N s 132 -12.438916 6 N s
196 -9.091630 9 C s 161 -6.968360 7 N py
105 6.375748 5 C s 101 5.991489 5 C s
250 -4.977439 11 N s 41 4.902057 2 N s
108 -4.860626 5 C pz 37 -4.294113 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284977D-01
MO Center= -1.0D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.821846 6 N s 41 5.173554 2 N s
159 -5.142001 7 N s 108 -5.103224 5 C pz
196 -4.659802 9 C s 250 -3.535839 11 N s
192 -3.498444 9 C s 68 -3.290387 3 O s
106 3.278344 5 C px 103 -3.043037 5 C py
Vector 131 Occ=0.000000D+00 E= 7.424254D-01
MO Center= -7.1D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.247340 1 O s 196 -5.713911 9 C s
68 -4.727426 3 O s 192 -4.405496 9 C s
105 3.803928 5 C s 39 3.589771 2 N py
43 3.507402 2 N py 132 -3.084751 6 N s
108 -3.062624 5 C pz 250 2.943076 11 N s
Vector 132 Occ=0.000000D+00 E= 7.706938D-01
MO Center= -3.6D-01, -2.4D-01, 7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.686215 7 N s 132 -11.231554 6 N s
101 6.559122 5 C s 135 5.658322 6 N pz
134 -4.394031 6 N py 162 3.694156 7 N pz
68 -3.329777 3 O s 38 -3.159952 2 N px
246 -2.940860 11 N s 160 -2.502775 7 N px
Vector 133 Occ=0.000000D+00 E= 7.863458D-01
MO Center= 1.8D-01, -6.6D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.291760 6 N s 159 -11.749627 7 N s
192 5.181559 9 C s 101 -4.639545 5 C s
68 4.303172 3 O s 14 -4.212131 1 O s
135 -3.583550 6 N pz 43 -3.029837 2 N py
38 2.636712 2 N px 162 -2.573178 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.965449D-01
MO Center= -3.5D-01, -3.3D-01, 6.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.261897 6 N s 159 -10.521992 7 N s
101 6.302570 5 C s 246 -4.999672 11 N s
44 4.633816 2 N pz 68 -4.409538 3 O s
161 4.359935 7 N py 43 -2.868890 2 N py
42 -2.771509 2 N px 155 2.766340 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125310D-01
MO Center= 8.6D-01, 4.7D-01, -1.8D+00, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.266308 3 O s 132 3.604223 6 N s
159 -3.310576 7 N s 42 2.670523 2 N px
41 -2.326854 2 N s 44 -1.993580 2 N pz
192 1.910924 9 C s 220 1.919738 10 O px
106 -1.734502 5 C px 250 -1.522061 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154660D-01
MO Center= 1.5D-01, -8.3D-02, 5.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.892475 1 O s 37 -5.489132 2 N s
132 4.938907 6 N s 159 -4.671321 7 N s
41 -4.617857 2 N s 43 2.533776 2 N py
192 -2.400923 9 C s 10 2.314117 1 O s
101 2.319955 5 C s 39 2.209135 2 N py
Vector 137 Occ=0.000000D+00 E= 8.234182D-01
MO Center= 1.2D+00, 6.0D-01, -2.3D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.227830 9 C s 105 8.575493 5 C s
196 -7.062771 9 C s 159 6.376115 7 N s
223 -6.056009 10 O s 132 -5.896401 6 N s
219 -5.133906 10 O s 199 -4.500330 9 C pz
104 -4.408326 5 C pz 108 -4.417112 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446641D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.118375 5 C s 246 -3.559416 11 N s
196 -3.150160 9 C s 101 2.995208 5 C s
198 2.793968 9 C py 103 -2.387884 5 C py
192 2.176703 9 C s 108 -2.108100 5 C pz
132 -2.114394 6 N s 221 1.929191 10 O py
Vector 139 Occ=0.000000D+00 E= 8.606989D-01
MO Center= 2.0D-01, 5.7D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.342972 7 N s 132 -2.149793 6 N s
105 -2.041342 5 C s 196 1.877228 9 C s
14 -1.715335 1 O s 37 1.543519 2 N s
134 -1.392578 6 N py 135 1.293174 6 N pz
43 -1.208774 2 N py 102 -1.126496 5 C px
Vector 140 Occ=0.000000D+00 E= 9.004559D-01
MO Center= 1.0D-01, 7.3D-01, -4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.851002 6 N s 159 -12.492255 7 N s
105 -6.790024 5 C s 196 6.478286 9 C s
155 6.417023 7 N s 128 -6.022386 6 N s
103 5.843383 5 C py 250 5.685173 11 N s
41 -4.953759 2 N s 108 4.728456 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084596D-01
MO Center= -1.7D-01, -4.6D-01, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.153319 7 N s 132 9.416904 6 N s
101 5.917716 5 C s 68 4.009273 3 O s
246 -3.844971 11 N s 135 -3.099972 6 N pz
37 -3.010679 2 N s 162 -2.197263 7 N pz
67 -2.144759 3 O pz 43 -2.039023 2 N py
Vector 142 Occ=0.000000D+00 E= 9.350823D-01
MO Center= -1.7D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.498929 5 C s 192 -5.928688 9 C s
104 -5.322920 5 C pz 249 -5.206701 11 N pz
128 -4.962936 6 N s 196 3.876289 9 C s
155 3.703716 7 N s 195 -3.554577 9 C pz
37 3.410573 2 N s 247 3.304792 11 N px
Vector 143 Occ=0.000000D+00 E= 9.589051D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.627563 7 N s 37 -5.716414 2 N s
104 5.344634 5 C pz 132 -4.999248 6 N s
246 4.674253 11 N s 250 4.411710 11 N s
196 -4.276302 9 C s 105 3.760550 5 C s
192 -3.141122 9 C s 41 -3.115869 2 N s
Vector 144 Occ=0.000000D+00 E= 9.884644D-01
MO Center= -1.8D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.728295 7 N s 132 -5.697153 6 N s
192 -4.566778 9 C s 101 4.288855 5 C s
246 4.182814 11 N s 128 -3.073860 6 N s
250 2.836204 11 N s 155 2.303717 7 N s
37 -2.286641 2 N s 276 -2.048979 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004932D+00
MO Center= -9.0D-03, -2.4D-01, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.399668 9 C s 101 8.217723 5 C s
159 7.150887 7 N s 132 -6.427688 6 N s
249 -5.897470 11 N pz 128 3.487988 6 N s
103 -3.423920 5 C py 41 -3.133626 2 N s
105 3.056412 5 C s 68 2.723718 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021793D+00
MO Center= 1.1D-01, 2.8D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.837326 7 N s 132 -6.153304 6 N s
128 5.966328 6 N s 194 -4.414582 9 C py
158 -4.368157 7 N pz 161 -4.193276 7 N py
156 2.914154 7 N px 192 -2.912010 9 C s
155 -2.884190 7 N s 252 -2.893012 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036549D+00
MO Center= 1.8D-01, 1.4D-01, -3.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.293680 7 N s 192 -2.717858 9 C s
175 -1.992481 8 H s 101 1.956050 5 C s
132 -1.893279 6 N s 252 1.729471 11 N py
266 1.714176 12 H s 42 -1.568241 2 N px
44 1.513872 2 N pz 68 -1.520802 3 O s
Vector 148 Occ=0.000000D+00 E= 1.053896D+00
MO Center= 2.2D-01, 7.4D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.295271 6 N s 158 -5.436762 7 N pz
192 -4.048725 9 C s 41 -4.022352 2 N s
156 3.484003 7 N px 159 3.147396 7 N s
266 3.060579 12 H s 68 2.993145 3 O s
194 -2.900046 9 C py 252 2.749231 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074507D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 6.094616 11 N s 246 6.063321 11 N s
194 4.740226 9 C py 266 -3.953248 12 H s
101 3.120056 5 C s 192 -2.784400 9 C s
253 -2.763108 11 N pz 175 2.634424 8 H s
41 -2.442100 2 N s 37 -2.308401 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083524D+00
MO Center= 7.1D-02, 1.1D-01, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.234524 5 C s 159 4.760778 7 N s
155 3.764021 7 N s 128 -3.422762 6 N s
246 -3.430648 11 N s 250 -3.089613 11 N s
132 -3.001677 6 N s 249 -2.526004 11 N pz
158 2.468570 7 N pz 175 -2.479158 8 H s
Vector 151 Occ=0.000000D+00 E= 1.130077D+00
MO Center= -2.1D-01, -3.2D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.825164 9 C s 41 4.052749 2 N s
248 -3.975043 11 N py 68 -3.424826 3 O s
103 3.383472 5 C py 155 3.381625 7 N s
249 2.936827 11 N pz 39 -2.773009 2 N py
194 -2.775779 9 C py 101 -2.480141 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169628D+00
MO Center= 2.2D-01, 5.3D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.347207 6 N s 41 -5.271973 2 N s
159 -4.970779 7 N s 14 4.743495 1 O s
101 3.873407 5 C s 175 -3.599144 8 H s
103 -3.107833 5 C py 43 2.796589 2 N py
249 -2.749351 11 N pz 219 -2.734126 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179625D+00
MO Center= 1.7D-01, 5.8D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.281415 2 N s 132 2.368158 6 N s
68 -1.748695 3 O s 14 -1.586009 1 O s
159 -1.586140 7 N s 44 1.572588 2 N pz
175 -1.284111 8 H s 249 -1.247471 11 N pz
219 -1.231441 10 O s 266 -1.219232 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232009D+00
MO Center= -4.0D-01, -1.4D-01, 5.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.409710 3 O s 41 -7.137895 2 N s
132 4.676954 6 N s 159 -3.634538 7 N s
42 3.155469 2 N px 64 -3.166223 3 O s
248 -3.026034 11 N py 250 -2.993506 11 N s
194 -2.672878 9 C py 44 -2.404062 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242422D+00
MO Center= -6.7D-02, -4.3D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.812983 2 N s 14 -9.179878 1 O s
68 -3.764317 3 O s 10 3.472468 1 O s
132 -3.423098 6 N s 159 3.144286 7 N s
43 -2.996909 2 N py 108 -2.796684 5 C pz
196 -2.515348 9 C s 64 2.491613 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266646D+00
MO Center= 2.8D-01, 4.3D-01, -6.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.548505 2 N s 14 -3.682188 1 O s
157 -3.279264 7 N py 159 3.265857 7 N s
192 -3.269292 9 C s 161 -3.198853 7 N py
196 -3.092208 9 C s 250 -3.089467 11 N s
132 -2.971847 6 N s 10 2.739848 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278951D+00
MO Center= -3.7D-02, -3.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.629982 1 O s 192 -7.249817 9 C s
43 6.784833 2 N py 68 -5.829484 3 O s
41 -5.669286 2 N s 101 -4.961089 5 C s
155 4.105228 7 N s 42 -4.047435 2 N px
157 -3.452999 7 N py 248 3.397461 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308643D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.847038 9 C s 159 5.755328 7 N s
105 4.924348 5 C s 132 -4.706437 6 N s
175 -3.675932 8 H s 157 3.393258 7 N py
161 3.300227 7 N py 103 2.964757 5 C py
135 2.979365 6 N pz 246 2.949617 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316637D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.019606 9 C s 68 -4.593739 3 O s
246 -4.229608 11 N s 41 3.733749 2 N s
37 3.598827 2 N s 248 -3.111919 11 N py
219 -2.948725 10 O s 250 -2.191120 11 N s
252 -1.884994 11 N py 43 1.673893 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324871D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.384961 2 N s 68 -7.351703 3 O s
192 4.271618 9 C s 132 -4.177987 6 N s
159 3.674404 7 N s 219 -3.348019 10 O s
104 -2.911290 5 C pz 64 2.518587 3 O s
108 -2.505006 5 C pz 252 -2.336746 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358782D+00
MO Center= 1.2D-01, 1.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.890608 2 N s 101 -7.415795 5 C s
192 6.923300 9 C s 104 -5.729896 5 C pz
103 5.186416 5 C py 219 -5.167831 10 O s
40 -4.628622 2 N pz 41 3.582387 2 N s
105 -3.382641 5 C s 195 -2.846502 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366237D+00
MO Center= -1.4D-01, -5.2D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.432357 2 N s 104 -8.219479 5 C pz
101 -8.163223 5 C s 68 5.518188 3 O s
105 -4.986330 5 C s 39 4.952490 2 N py
102 4.414536 5 C px 196 4.274884 9 C s
159 -3.819325 7 N s 40 -3.782782 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393386D+00
MO Center= 3.3D-01, 9.8D-02, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.706732 6 N s 68 7.336852 3 O s
14 -6.806658 1 O s 219 -6.694937 10 O s
159 -6.408700 7 N s 195 -5.838596 9 C pz
43 -5.597681 2 N py 192 5.155708 9 C s
128 -4.561365 6 N s 223 -4.576887 10 O s
Vector 164 Occ=0.000000D+00 E= 1.395212D+00
MO Center= 7.0D-03, 8.0D-02, -7.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.209803 5 C s 128 -5.640212 6 N s
14 3.969290 1 O s 68 -3.705786 3 O s
246 -3.014728 11 N s 248 -2.986858 11 N py
192 2.962974 9 C s 158 2.928426 7 N pz
266 -2.904815 12 H s 252 -2.861675 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444567D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.392059 5 C s 246 -5.690517 11 N s
103 -4.676238 5 C py 40 3.651404 2 N pz
249 -3.574879 11 N pz 37 -3.351807 2 N s
38 -3.156483 2 N px 250 -3.139934 11 N s
102 2.725194 5 C px 104 -2.481211 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476411D+00
MO Center= -2.7D-01, -4.5D-02, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.423055 5 C s 128 -7.549976 6 N s
37 -5.590654 2 N s 155 3.989805 7 N s
41 -2.901262 2 N s 132 -2.784796 6 N s
131 2.751827 6 N pz 40 2.068678 2 N pz
252 -2.023029 11 N py 161 -1.955530 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504034D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.557711 6 N s 101 -5.534844 5 C s
155 -4.360930 7 N s 105 -3.415806 5 C s
196 3.206149 9 C s 246 -3.026426 11 N s
37 2.967093 2 N s 132 2.605970 6 N s
41 -2.521180 2 N s 219 -2.527427 10 O s
Vector 168 Occ=0.000000D+00 E= 1.542167D+00
MO Center= 1.8D-01, -2.3D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.106748 5 C s 37 6.737917 2 N s
41 5.636104 2 N s 265 -4.259895 12 H s
246 4.147789 11 N s 250 -3.788450 11 N s
155 3.704161 7 N s 159 -3.445321 7 N s
195 3.249760 9 C pz 248 -3.231658 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603661D+00
MO Center= -1.0D-01, 1.3D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.344222 5 C s 246 -8.010511 11 N s
192 6.801705 9 C s 132 -5.205210 6 N s
159 4.732891 7 N s 128 -4.646223 6 N s
103 3.288325 5 C py 248 -3.224218 11 N py
130 3.151798 6 N py 250 -2.851269 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620488D+00
MO Center= -3.3D-01, -3.6D-01, 6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.166490 6 N s 128 5.851142 6 N s
246 -5.012558 11 N s 103 -4.817419 5 C py
159 -4.719760 7 N s 192 3.283533 9 C s
37 -2.843195 2 N s 130 -2.812535 6 N py
195 2.760700 9 C pz 155 -2.536332 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628364D+00
MO Center= 4.8D-01, 3.8D-01, -9.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.505846 7 N s 192 -10.872975 9 C s
246 10.121135 11 N s 128 -7.394458 6 N s
195 -6.502514 9 C pz 132 -5.396216 6 N s
103 4.928450 5 C py 250 4.579635 11 N s
193 3.793628 9 C px 101 -3.773583 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659578D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.643964 11 N s 159 6.912052 7 N s
132 -6.639998 6 N s 192 -4.286285 9 C s
155 -4.126385 7 N s 101 -3.517824 5 C s
105 -3.175413 5 C s 161 -2.938490 7 N py
265 -2.684293 12 H s 162 2.479090 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694866D+00
MO Center= -2.8D-01, 3.1D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.350657 7 N s 132 -15.397873 6 N s
155 -12.135775 7 N s 128 11.025325 6 N s
246 5.609541 11 N s 196 -5.552567 9 C s
135 5.442104 6 N pz 131 -4.998435 6 N pz
158 -4.507625 7 N pz 162 4.233305 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738476D+00
MO Center= -1.7D-01, 6.0D-01, 1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.658125 11 N s 174 4.158057 8 H s
195 -3.209612 9 C pz 155 -3.153109 7 N s
157 -3.159672 7 N py 161 -3.114706 7 N py
132 2.926990 6 N s 101 -2.885866 5 C s
196 -2.735133 9 C s 192 -2.666590 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762077D+00
MO Center= 2.0D-02, -3.8D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.036214 2 N s 101 -2.579165 5 C s
250 -2.077610 11 N s 192 2.039156 9 C s
64 -1.899213 3 O s 104 -1.786376 5 C pz
44 -1.597688 2 N pz 39 1.480852 2 N py
10 -1.424974 1 O s 196 1.381910 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786148D+00
MO Center= 5.9D-01, 3.5D-02, -8.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.991350 13 H s 10 2.847748 1 O s
192 -2.340112 9 C s 101 2.131841 5 C s
37 -2.059305 2 N s 155 1.724742 7 N s
11 -1.654566 1 O px 207 -1.559789 9 C d 0
128 -1.283033 6 N s 196 -1.261485 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805480D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.447202 7 N s 128 6.369394 6 N s
155 -5.250050 7 N s 132 -4.528645 6 N s
275 3.572785 13 H s 131 -3.103477 6 N pz
37 -3.012046 2 N s 68 -3.007008 3 O s
64 2.790584 3 O s 104 2.637251 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866160D+00
MO Center= -9.8D-03, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.679998 6 N s 41 -4.403362 2 N s
250 4.127594 11 N s 83 3.984076 4 H s
64 -3.949142 3 O s 159 -3.700556 7 N s
108 3.607534 5 C pz 174 3.508005 8 H s
195 -3.513235 9 C pz 219 -3.515342 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907913D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.271562 5 C s 250 -5.021660 11 N s
37 -4.465440 2 N s 159 4.222061 7 N s
265 -4.172103 12 H s 105 3.691224 5 C s
10 3.629313 1 O s 103 -3.503147 5 C py
40 2.843136 2 N pz 275 -2.714083 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950099D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.283029 6 N s 83 3.921179 4 H s
275 3.682766 13 H s 10 -3.537143 1 O s
101 3.315495 5 C s 64 -3.256036 3 O s
155 2.281904 7 N s 67 -2.097635 3 O pz
104 -2.074128 5 C pz 265 -2.012516 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007006D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994933 1 O s 39 5.576640 2 N py
37 -3.727190 2 N s 41 3.518409 2 N s
12 3.092885 1 O py 38 -2.710748 2 N px
103 -2.712522 5 C py 128 2.468238 6 N s
159 2.274009 7 N s 64 -2.065075 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047036D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.386685 3 O s 41 6.861932 2 N s
37 -6.761536 2 N s 38 3.818746 2 N px
40 -3.714380 2 N pz 65 3.417949 3 O px
246 2.609271 11 N s 103 2.562143 5 C py
196 -2.486623 9 C s 39 -2.336348 2 N py
Vector 183 Occ=0.000000D+00 E= 2.146069D+00
MO Center= -2.9D-01, -1.0D+00, 8.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.938620 2 N s 37 -4.076801 2 N s
68 -3.289589 3 O s 196 -3.032544 9 C s
108 -2.705541 5 C pz 159 -2.344159 7 N s
12 2.269650 1 O py 10 2.191756 1 O s
83 2.111385 4 H s 132 2.072776 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170437D+00
MO Center= 3.8D-01, 4.3D-01, -8.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.995374 2 N s 132 -1.828618 6 N s
206 -1.810018 9 C d -1 249 1.605619 11 N pz
14 -1.578405 1 O s 107 1.582554 5 C py
115 -1.583833 5 C d -1 174 -1.562219 8 H s
221 -1.565959 10 O py 196 -1.397497 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210833D+00
MO Center= -9.6D-02, -4.6D-01, 3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.481637 6 N s 159 -2.915768 7 N s
196 2.393599 9 C s 10 2.075231 1 O s
105 -1.931155 5 C s 246 -1.807089 11 N s
64 -1.754435 3 O s 118 1.749110 5 C d 2
103 -1.613725 5 C py 116 1.564860 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280151D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.773664 10 O s 192 9.423239 9 C s
195 -4.998476 9 C pz 159 -4.786439 7 N s
222 -4.675510 10 O pz 223 -4.650638 10 O s
132 4.104549 6 N s 104 -3.489180 5 C pz
128 -3.185774 6 N s 155 2.960266 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322667D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.057524 1 O s 43 2.867382 2 N py
192 -2.535770 9 C s 68 -2.098978 3 O s
219 1.694643 10 O s 67 1.428732 3 O pz
44 1.393478 2 N pz 107 -1.360139 5 C py
41 -1.326138 2 N s 12 1.197860 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391037D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.416228 9 C px 41 1.087816 2 N s
14 -1.074812 1 O s 192 1.072006 9 C s
43 -0.961794 2 N py 185 -0.942978 9 C px
276 -0.852889 13 H s 42 0.757415 2 N px
191 0.725502 9 C pz 68 0.697022 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442312D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.167780 2 N s 68 -3.498045 3 O s
14 -2.932825 1 O s 37 1.903023 2 N s
101 -1.885297 5 C s 83 1.851026 4 H s
108 -1.777844 5 C pz 44 1.706550 2 N pz
107 1.618699 5 C py 275 1.599610 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481966D+00
MO Center= -6.3D-02, -2.2D-01, 2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.022585 3 O s 42 1.907055 2 N px
14 -1.723954 1 O s 43 -1.424614 2 N py
159 1.421510 7 N s 132 -1.280615 6 N s
98 1.133565 5 C px 250 -1.076535 11 N s
265 -1.008088 12 H s 130 0.779042 6 N py
Vector 191 Occ=0.000000D+00 E= 2.601671D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.610963 7 N s 265 4.414429 12 H s
132 4.267671 6 N s 248 4.175917 11 N py
105 -3.824061 5 C s 174 -3.770805 8 H s
101 -3.749014 5 C s 157 3.520897 7 N py
250 2.826471 11 N s 196 2.116693 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776081D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.540087 7 N s 132 -7.517438 6 N s
250 6.689023 11 N s 192 -6.050493 9 C s
246 4.935821 11 N s 174 4.522672 8 H s
41 -4.344933 2 N s 157 -4.273386 7 N py
248 3.431559 11 N py 101 -3.043399 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832386D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.778423 6 N s 159 -0.779747 7 N s
250 -0.763190 11 N s 128 0.742034 6 N s
41 0.680184 2 N s 200 -0.668988 9 C d -2
275 -0.510333 13 H s 109 0.499205 5 C d -2
195 0.450812 9 C pz 113 -0.422581 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858316D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.652360 11 N s 132 -1.204060 6 N s
159 1.094764 7 N s 192 -1.097229 9 C s
64 1.012289 3 O s 103 0.883763 5 C py
41 0.835185 2 N s 38 0.679898 2 N px
10 -0.665864 1 O s 102 -0.652127 5 C px
Vector 195 Occ=0.000000D+00 E= 2.876520D+00
MO Center= 5.4D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.914109 11 N s 246 -3.049417 11 N s
159 -2.908338 7 N s 192 2.662437 9 C s
128 -2.432389 6 N s 132 2.374815 6 N s
155 2.370451 7 N s 105 -2.340588 5 C s
219 -2.068296 10 O s 196 1.892559 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912186D+00
MO Center= 3.0D-01, 1.1D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.227879 7 N s 101 1.099225 5 C s
132 -0.928568 6 N s 192 -0.912380 9 C s
250 -0.683344 11 N s 135 0.638111 6 N pz
105 0.603091 5 C s 37 -0.585235 2 N s
200 -0.556636 9 C d -2 219 0.557672 10 O s
Vector 197 Occ=0.000000D+00 E= 2.942391D+00
MO Center= 3.2D-01, -1.2D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.426649 5 C s 128 -2.741348 6 N s
37 -2.305734 2 N s 41 2.232259 2 N s
155 2.045033 7 N s 246 -2.011141 11 N s
132 -1.511991 6 N s 190 -1.427465 9 C py
250 1.387401 11 N s 223 -1.350989 10 O s
Vector 198 Occ=0.000000D+00 E= 3.004083D+00
MO Center= 3.5D-01, 5.1D-01, -8.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.221820 7 N s 128 4.080055 6 N s
103 -2.747748 5 C py 37 -1.924860 2 N s
130 -1.756234 6 N py 249 -1.659586 11 N pz
250 -1.654727 11 N s 99 -1.624568 5 C py
190 1.520536 9 C py 41 1.458873 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009150D+00
MO Center= 4.6D-01, 4.6D-01, -9.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.809040 7 N s 128 -2.197065 6 N s
103 1.386871 5 C py 190 -1.141714 9 C py
37 1.081258 2 N s 249 1.079556 11 N pz
41 -1.056662 2 N s 130 1.022880 6 N py
250 0.928335 11 N s 99 0.884934 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083225D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.861896 7 N s 250 -2.078697 11 N s
101 1.987916 5 C s 157 -1.702258 7 N py
206 -1.576090 9 C d -1 194 -1.555278 9 C py
132 -1.430782 6 N s 161 -1.319311 7 N py
198 -1.183350 9 C py 174 1.094934 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119251D+00
MO Center= 4.3D-01, 9.7D-03, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.029428 9 C s 128 2.836678 6 N s
132 2.761592 6 N s 37 -2.284603 2 N s
103 -2.214068 5 C py 265 2.203873 12 H s
248 2.000898 11 N py 159 -1.847285 7 N s
99 -1.796742 5 C py 250 1.478639 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133839D+00
MO Center= 1.9D-01, 7.0D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.449693 5 C s 159 -3.473606 7 N s
192 -3.329245 9 C s 249 -3.197014 11 N pz
104 -2.337061 5 C pz 132 2.280443 6 N s
41 -2.181251 2 N s 196 1.818773 9 C s
246 -1.784476 11 N s 247 1.752457 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183274D+00
MO Center= 2.3D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.887470 7 N px 148 -0.732500 7 N px
159 -0.716742 7 N s 154 0.587808 7 N pz
132 0.565006 6 N s 14 -0.513280 1 O s
177 0.498066 8 H px 125 0.486825 6 N px
250 0.486501 11 N s 129 -0.475694 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224650D+00
MO Center= -1.3D-03, 7.0D-02, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.221711 11 N s 250 3.140077 11 N s
248 2.766702 11 N py 101 -2.702394 5 C s
104 2.540564 5 C pz 37 -2.326590 2 N s
265 2.157663 12 H s 159 -2.059130 7 N s
132 1.923594 6 N s 40 1.869363 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.234797D+00
MO Center= -1.1D-02, 5.8D-02, 3.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.031624 2 N s 250 -4.114423 11 N s
132 -3.829389 6 N s 248 -3.831087 11 N py
155 -2.695082 7 N s 196 -2.529974 9 C s
37 -2.457708 2 N s 161 -2.368605 7 N py
105 2.259868 5 C s 265 -2.241347 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302514D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435568 11 N s 219 -3.949048 10 O s
37 -3.524384 2 N s 195 -2.971853 9 C pz
248 2.881387 11 N py 191 -2.546884 9 C pz
104 2.013556 5 C pz 100 1.768107 5 C pz
155 1.689980 7 N s 194 1.569421 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332921D+00
MO Center= 6.8D-01, -6.0D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776164 11 N px 268 0.688355 12 H px
239 -0.639951 11 N px 246 0.639889 11 N s
38 -0.624158 2 N px 41 -0.619094 2 N s
248 0.581844 11 N py 250 0.559003 11 N s
132 0.505014 6 N s 245 0.494722 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398378D+00
MO Center= -4.8D-01, -7.4D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.845888 2 N s 14 -1.220387 1 O s
38 1.178311 2 N px 34 -1.006015 2 N px
43 -0.945317 2 N py 132 0.934065 6 N s
101 -0.915112 5 C s 246 0.866056 11 N s
159 -0.849940 7 N s 36 -0.791420 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425539D+00
MO Center= -4.8D-01, -2.3D-01, 8.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.666770 2 N s 246 2.597462 11 N s
159 -2.551785 7 N s 132 2.196112 6 N s
101 -2.016567 5 C s 195 -1.110532 9 C pz
223 -1.115615 10 O s 135 -1.043163 6 N pz
68 -0.897678 3 O s 250 0.901253 11 N s
Vector 210 Occ=0.000000D+00 E= 3.433222D+00
MO Center= -3.0D-01, 5.7D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.309111 2 N s 246 1.471240 11 N s
159 -1.285986 7 N s 132 1.142478 6 N s
101 -1.062026 5 C s 108 -0.848984 5 C pz
125 0.785937 6 N px 68 -0.769840 3 O s
196 -0.773478 9 C s 14 -0.698001 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466697D+00
MO Center= -6.3D-01, -5.5D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.749977 7 N s 132 -3.014615 6 N s
135 1.938362 6 N pz 101 1.735200 5 C s
134 -1.418485 6 N py 39 -1.405885 2 N py
43 -1.122004 2 N py 252 1.098912 11 N py
246 1.068163 11 N s 265 -1.054616 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500645D+00
MO Center= 9.2D-02, 3.0D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.100569 6 N s 159 -4.212803 7 N s
192 1.694712 9 C s 175 -1.515756 8 H s
161 1.494781 7 N py 162 -1.485974 7 N pz
219 -1.297348 10 O s 266 1.273770 12 H s
196 1.175608 9 C s 135 -1.117473 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537494D+00
MO Center= -6.8D-01, -5.3D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.590236 7 N s 41 -1.242081 2 N s
132 -1.041297 6 N s 250 -0.953130 11 N s
266 0.873720 12 H s 44 -0.864013 2 N pz
86 -0.867757 4 H px 104 0.826049 5 C pz
37 -0.770407 2 N s 249 0.769360 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564922D+00
MO Center= -2.2D-02, -2.7D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.720499 7 N s 132 -3.226879 6 N s
192 -1.417356 9 C s 249 1.315701 11 N pz
104 1.280966 5 C pz 266 1.216806 12 H s
247 -1.182823 11 N px 68 -1.122638 3 O s
219 1.048666 10 O s 135 0.998291 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575459D+00
MO Center= -1.1D-01, 2.3D-01, 6.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.046482 6 N s 159 -1.951452 7 N s
249 -1.010959 11 N pz 192 0.987614 9 C s
156 0.720503 7 N px 68 0.706718 3 O s
152 -0.708941 7 N px 246 -0.694313 11 N s
102 0.672667 5 C px 219 -0.653196 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629569D+00
MO Center= 6.6D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.098861 11 N px 249 0.851688 11 N pz
243 -0.832400 11 N px 268 0.723071 12 H px
239 0.640024 11 N px 159 0.626259 7 N s
132 -0.604810 6 N s 102 -0.538964 5 C px
271 -0.530136 12 H px 41 0.519124 2 N s
Vector 217 Occ=0.000000D+00 E= 3.635361D+00
MO Center= -3.1D-01, -3.8D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.852957 2 N s 132 3.217448 6 N s
159 -3.017491 7 N s 101 -2.872639 5 C s
105 -2.680042 5 C s 155 2.393008 7 N s
41 2.195161 2 N s 196 2.146602 9 C s
104 -1.997665 5 C pz 192 1.933089 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700427D+00
MO Center= 8.9D-04, -8.0D-02, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.013827 5 C s 37 -2.731931 2 N s
159 2.515866 7 N s 155 -2.251028 7 N s
192 2.093399 9 C s 266 -1.747713 12 H s
105 1.703331 5 C s 104 1.654539 5 C pz
115 -1.584846 5 C d -1 248 -1.589378 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719725D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.771768 7 N s 101 1.706247 5 C s
276 -1.643393 13 H s 246 -1.366891 11 N s
14 1.359805 1 O s 159 1.260745 7 N s
266 -1.249048 12 H s 41 -1.173338 2 N s
128 1.085036 6 N s 132 -1.021307 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730538D+00
MO Center= -3.5D-01, 4.8D-01, 5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.718729 2 N s 246 -2.364571 11 N s
192 2.108083 9 C s 159 -1.817037 7 N s
196 1.765459 9 C s 105 -1.622469 5 C s
104 -1.550066 5 C pz 14 -1.423737 1 O s
84 1.205723 4 H s 101 -1.188162 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743578D+00
MO Center= -5.6D-01, -6.6D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.572662 11 N s 155 -2.517711 7 N s
132 2.501468 6 N s 192 2.334265 9 C s
159 -1.933962 7 N s 128 1.827197 6 N s
84 -1.703543 4 H s 103 -1.479541 5 C py
101 1.461987 5 C s 104 -1.364082 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835068D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.687049 9 C s 248 -2.814875 11 N py
246 -2.703381 11 N s 101 2.579555 5 C s
159 -2.082877 7 N s 196 1.959736 9 C s
132 1.934849 6 N s 157 1.862125 7 N py
128 -1.818916 6 N s 252 -1.737041 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849211D+00
MO Center= 3.4D-01, -1.1D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.637012 7 N s 132 5.343867 6 N s
101 -4.474132 5 C s 105 -2.754257 5 C s
249 2.741934 11 N pz 250 2.218905 11 N s
196 2.050409 9 C s 246 1.937916 11 N s
158 -1.856767 7 N pz 135 -1.821228 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916092D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.008398 6 N s 159 -4.269302 7 N s
246 -2.173155 11 N s 250 -2.002026 11 N s
192 1.704073 9 C s 196 1.661313 9 C s
128 1.644611 6 N s 10 -1.525154 1 O s
35 -1.449241 2 N py 155 -1.454265 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088460D+00
MO Center= -2.8D-01, 2.8D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.256286 6 N s 101 -2.572893 5 C s
159 2.224789 7 N s 155 -2.166316 7 N s
132 -1.448647 6 N s 158 -1.428402 7 N pz
246 -1.299084 11 N s 103 -1.272886 5 C py
41 1.238643 2 N s 131 -1.183597 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262848D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.749750 6 N s 159 5.010474 7 N s
155 -4.115673 7 N s 132 -3.913220 6 N s
37 -2.271907 2 N s 158 -2.025875 7 N pz
131 -1.672637 6 N pz 192 1.560951 9 C s
99 -1.502395 5 C py 41 1.401190 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316266D+00
MO Center= -5.4D-02, 1.4D+00, -4.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -1.440010 6 N s 155 -1.389187 7 N s
159 1.363405 7 N s 128 1.319952 6 N s
192 1.136741 9 C s 196 -1.051457 9 C s
105 0.982738 5 C s 219 -0.790036 10 O s
165 0.659647 7 N d 0 174 0.586316 8 H s
Vector 228 Occ=0.000000D+00 E= 4.324017D+00
MO Center= 2.7D-01, 1.1D+00, -8.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.264313 6 N s 159 -2.802929 7 N s
192 -2.318329 9 C s 196 2.077565 9 C s
105 -2.045427 5 C s 155 2.022090 7 N s
219 1.850463 10 O s 174 -1.461058 8 H s
128 -1.253242 6 N s 246 1.152832 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363146D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.773332 5 C s 37 -4.446367 2 N s
155 2.281878 7 N s 159 -2.116839 7 N s
103 -1.863903 5 C py 128 -1.667047 6 N s
40 1.469138 2 N pz 246 -1.460595 11 N s
158 1.417055 7 N pz 131 1.169222 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412778D+00
MO Center= -2.7D-01, 9.8D-01, 7.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559643 6 N d -2 163 0.452871 7 N d -2
140 -0.427001 6 N d 2 137 0.421614 6 N d -1
42 0.394693 2 N px 141 -0.389948 6 N d -2
10 0.349893 1 O s 275 -0.333767 13 H s
47 0.325940 2 N d 0 101 0.298976 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459283D+00
MO Center= 8.2D-02, -3.2D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.581948 2 N py 256 0.584293 11 N d 0
102 0.566722 5 C px 67 0.544013 3 O pz
39 0.520034 2 N py 14 0.493885 1 O s
10 0.482625 1 O s 54 0.483760 2 N d 2
49 -0.477779 2 N d 2 38 -0.446075 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484182D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.657721 5 C s 41 0.654402 2 N s
45 0.552410 2 N d -2 50 -0.518793 2 N d -2
64 0.497956 3 O s 46 0.362396 2 N d -1
159 -0.360605 7 N s 40 -0.350560 2 N pz
136 0.327045 6 N d -2 167 0.318685 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.526830D+00
MO Center= -1.5D-01, 2.9D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.972811 5 C s 128 -4.776123 6 N s
103 1.832227 5 C py 155 1.802826 7 N s
246 -1.452917 11 N s 252 -1.239564 11 N py
130 1.094193 6 N py 37 -0.980135 2 N s
196 0.971221 9 C s 131 0.944965 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543104D+00
MO Center= -7.9D-02, 3.2D-01, -1.4D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.458761 5 C s 128 -1.093886 6 N s
41 -0.567761 2 N s 246 -0.563636 11 N s
129 -0.546689 6 N px 138 -0.490012 6 N d 0
47 0.486187 2 N d 0 170 0.475454 7 N d 0
10 0.471601 1 O s 158 0.470826 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573043D+00
MO Center= -9.9D-02, -9.1D-01, 7.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.993000 5 C s 37 -2.115533 2 N s
246 -2.053960 11 N s 128 -2.007138 6 N s
105 1.652500 5 C s 14 -1.267522 1 O s
9 -1.075685 1 O pz 192 1.007963 9 C s
43 -0.996799 2 N py 250 -0.995384 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576539D+00
MO Center= -6.0D-02, 6.1D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.314680 5 C s 105 1.312416 5 C s
41 1.244999 2 N s 196 -1.183663 9 C s
68 -1.109966 3 O s 128 -1.066525 6 N s
37 -0.992843 2 N s 108 -0.906147 5 C pz
42 -0.799426 2 N px 44 0.761302 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605595D+00
MO Center= -6.2D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.437896 5 C s 128 -2.831581 6 N s
105 2.565706 5 C s 196 -2.242129 9 C s
155 2.209026 7 N s 68 -1.717674 3 O s
159 -1.637107 7 N s 108 -1.435567 5 C pz
37 -1.416867 2 N s 42 -1.366726 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625227D+00
MO Center= 3.4D-01, 5.0D-01, -7.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.372972 6 N s 159 -2.929494 7 N s
155 2.678934 7 N s 246 -2.200398 11 N s
130 -1.588480 6 N py 134 1.533663 6 N py
135 -1.430119 6 N pz 131 1.356033 6 N pz
195 -1.261272 9 C pz 158 1.248976 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651090D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.965981 10 O px 212 -0.774196 10 O px
220 -0.695329 10 O px 101 -0.687805 5 C s
218 0.580612 10 O pz 214 -0.468006 10 O pz
43 0.443637 2 N py 222 -0.430091 10 O pz
52 0.405250 2 N d 0 224 0.399103 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676311D+00
MO Center= 3.2D-02, -1.2D-01, -1.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.635478 11 N s 101 -0.566290 5 C s
105 -0.545334 5 C s 108 0.538433 5 C pz
250 0.539170 11 N s 52 0.520215 2 N d 0
196 0.518894 9 C s 141 -0.507184 6 N d -2
114 -0.497022 5 C d -2 192 -0.493676 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691372D+00
MO Center= -2.9D-01, 1.1D+00, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.197454 6 N s 159 -5.158962 7 N s
155 -2.074573 7 N s 37 -2.040490 2 N s
192 1.944510 9 C s 103 -1.582250 5 C py
130 -1.572947 6 N py 128 1.500302 6 N s
195 1.354872 9 C pz 162 -1.289135 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735257D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.023076 5 C s 216 0.777524 10 O px
105 0.650437 5 C s 37 -0.619896 2 N s
212 -0.607229 10 O px 132 -0.528141 6 N s
116 -0.519366 5 C d 0 259 -0.516437 11 N d -2
263 0.494646 11 N d 2 128 -0.487194 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770019D+00
MO Center= -4.2D-01, -5.9D-01, 9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.123646 5 C s 105 1.303585 5 C s
246 -1.211151 11 N s 41 -1.054874 2 N s
159 0.998886 7 N s 132 -0.885706 6 N s
104 -0.867397 5 C pz 250 -0.712459 11 N s
44 0.684367 2 N pz 61 -0.621868 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806630D+00
MO Center= 1.5D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.577867 7 N s 132 2.545911 6 N s
105 -2.254108 5 C s 128 -2.002391 6 N s
159 -1.939688 7 N s 192 -1.829545 9 C s
104 -1.421176 5 C pz 196 1.365027 9 C s
195 -1.269835 9 C pz 250 1.251279 11 N s
Vector 245 Occ=0.000000D+00 E= 4.830384D+00
MO Center= 4.2D-01, -2.0D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.678118 5 C s 41 -2.274219 2 N s
37 -1.956412 2 N s 128 -1.700793 6 N s
132 1.622701 6 N s 104 1.483473 5 C pz
40 1.320497 2 N pz 103 -1.150850 5 C py
155 1.121272 7 N s 260 1.030356 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882365D+00
MO Center= 6.2D-01, -3.4D-01, -8.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.221499 5 C s 246 -1.546720 11 N s
41 -1.323419 2 N s 248 1.170340 11 N py
266 1.124844 12 H s 261 -0.983452 11 N d 0
37 -0.950810 2 N s 196 0.953723 9 C s
262 -0.865754 11 N d 1 249 -0.821399 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945162D+00
MO Center= -3.4D-01, 4.6D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.997527 2 N s 159 -1.888976 7 N s
128 -1.867187 6 N s 132 1.853694 6 N s
10 1.261701 1 O s 131 1.168523 6 N pz
104 -1.044191 5 C pz 39 0.954841 2 N py
103 0.940307 5 C py 100 -0.829114 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992535D+00
MO Center= -2.4D-01, 5.4D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.552158 6 N s 159 -3.488041 7 N s
155 2.116861 7 N s 246 2.104782 11 N s
158 1.930148 7 N pz 131 1.810591 6 N pz
130 -1.543674 6 N py 101 -1.509013 5 C s
128 -1.389552 6 N s 64 -1.307532 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997020D+00
MO Center= -2.5D-01, -8.7D-01, 7.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.619524 6 N s 159 -1.110588 7 N s
10 -1.097608 1 O s 132 1.027044 6 N s
155 -0.985387 7 N s 103 -0.969752 5 C py
118 0.965386 5 C d 2 260 -0.956496 11 N d -1
249 -0.940603 11 N pz 53 0.903545 2 N d 1
Vector 250 Occ=0.000000D+00 E= 5.085833D+00
MO Center= 6.3D-02, 2.6D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.459647 5 C pz 265 2.256906 12 H s
155 -2.188904 7 N s 250 2.086953 11 N s
41 -2.051486 2 N s 37 -1.949407 2 N s
248 1.661141 11 N py 105 -1.643821 5 C s
108 1.445656 5 C pz 246 1.444298 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138436D+00
MO Center= 4.7D-01, 5.0D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.487072 7 N s 132 -2.549799 6 N s
194 -1.715184 9 C py 157 -1.692846 7 N py
174 1.608146 8 H s 37 -1.454163 2 N s
206 -1.325817 9 C d -1 250 -1.287871 11 N s
245 1.261371 11 N pz 161 -1.230918 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212590D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.045603 3 O s 159 1.856797 7 N s
132 -1.676587 6 N s 68 -1.641606 3 O s
100 -1.113847 5 C pz 36 -1.082764 2 N pz
83 -1.018452 4 H s 61 0.899450 3 O px
265 -0.865425 12 H s 115 0.853013 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329395D+00
MO Center= -9.7D-03, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933467 9 C s 14 1.771815 1 O s
155 -1.633114 7 N s 10 -1.580718 1 O s
68 -1.580564 3 O s 101 1.118420 5 C s
174 1.114766 8 H s 196 1.054210 9 C s
64 1.041121 3 O s 37 -1.031962 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420984D+00
MO Center= 9.4D-02, 4.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.910465 7 N s 265 2.772658 12 H s
174 -2.545753 8 H s 128 -2.436873 6 N s
250 2.416141 11 N s 249 1.541781 11 N pz
248 1.519705 11 N py 14 1.435204 1 O s
172 -1.437177 7 N d 2 103 1.415910 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559858D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.109263 7 N s 132 4.646037 6 N s
246 -4.660909 11 N s 68 2.222447 3 O s
196 1.753115 9 C s 161 1.708954 7 N py
192 1.596439 9 C s 14 -1.460070 1 O s
128 1.381651 6 N s 64 -1.305439 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597055D+00
MO Center= -2.2D-01, 7.9D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.101953 6 N s 246 -1.771577 11 N s
159 -1.504980 7 N s 103 -1.496671 5 C py
154 -1.067876 7 N pz 132 1.027508 6 N s
14 -0.987730 1 O s 153 0.992373 7 N py
127 -0.987123 6 N pz 68 0.962315 3 O s
Vector 257 Occ=0.000000D+00 E= 5.767690D+00
MO Center= 6.2D-01, 2.3D-01, -1.1D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.332881 7 N s 132 5.195772 6 N s
219 -4.923471 10 O s 192 3.752792 9 C s
196 3.033659 9 C s 41 -2.264637 2 N s
105 -2.253240 5 C s 191 -2.208350 9 C pz
195 -1.923424 9 C pz 218 -1.689537 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.822444D+00
MO Center= -7.7D-01, -7.9D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.457662 3 O pz 159 -1.351983 7 N s
219 1.315473 10 O s 132 1.264616 6 N s
68 1.185608 3 O s 34 -1.077353 2 N px
41 -1.028405 2 N s 36 0.938025 2 N pz
8 0.900558 1 O py 59 -0.858269 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858702D+00
MO Center= 2.2D-01, -5.1D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.588829 10 O s 159 2.457863 7 N s
192 -2.458684 9 C s 104 2.248583 5 C pz
132 -2.135854 6 N s 105 2.008410 5 C s
196 -1.897970 9 C s 37 -1.808391 2 N s
191 1.791594 9 C pz 246 1.692440 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411145D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854119 10 O d -2 228 0.561139 10 O d -1
231 -0.473729 10 O d 2 232 -0.456321 10 O d -2
233 -0.299940 10 O d -1 236 0.253732 10 O d 2
205 0.221243 9 C d -2 206 0.142584 9 C d -1
247 0.122443 11 N px 230 0.120995 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454371D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.837540 7 N s 10 0.701028 1 O s
40 0.694866 2 N pz 39 0.683337 2 N py
103 -0.672542 5 C py 72 0.601412 3 O d -2
38 -0.568142 2 N px 128 0.566838 6 N s
73 0.538900 3 O d -1 37 -0.518044 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467440D+00
MO Center= 8.2D-01, 4.6D-02, -1.3D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.364837 9 C s 159 -1.266752 7 N s
101 1.247494 5 C s 132 1.109242 6 N s
41 -1.040821 2 N s 155 1.007090 7 N s
195 -0.986487 9 C pz 219 -0.956395 10 O s
105 -0.806357 5 C s 128 -0.792436 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478288D+00
MO Center= 2.2D-01, -1.1D+00, 2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.107482 5 C s 105 1.747612 5 C s
246 -1.397975 11 N s 196 -1.201908 9 C s
37 -1.164422 2 N s 195 1.146247 9 C pz
219 1.070179 10 O s 155 -0.793556 7 N s
250 -0.781906 11 N s 41 -0.742151 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505780D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.044446 11 N s 41 -0.855106 2 N s
155 0.760640 7 N s 19 0.731314 1 O d -1
159 -0.732390 7 N s 73 -0.704640 3 O d -1
10 -0.640223 1 O s 128 -0.601503 6 N s
246 0.535103 11 N s 108 0.527913 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524321D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.892447 5 C s 37 1.736525 2 N s
41 1.293387 2 N s 105 -1.177795 5 C s
196 0.777667 9 C s 39 0.763085 2 N py
104 -0.682667 5 C pz 132 0.669369 6 N s
14 -0.659750 1 O s 76 0.652515 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627144D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.588579 3 O s 159 -1.120860 7 N s
128 -0.997261 6 N s 65 0.967346 3 O px
68 0.963852 3 O s 246 0.883994 11 N s
103 0.835709 5 C py 40 -0.741252 2 N pz
83 -0.732243 4 H s 72 0.726602 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676693D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858368 10 O d 0 234 -0.661115 10 O d 0
230 -0.539505 10 O d 1 220 -0.493999 10 O px
10 0.477913 1 O s 207 -0.476021 9 C d 0
231 -0.426032 10 O d 2 235 0.415047 10 O d 1
159 -0.404372 7 N s 14 0.333879 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690869D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.783336 7 N s 10 1.718637 1 O s
41 1.450322 2 N s 39 1.366784 2 N py
14 1.176311 1 O s 101 -1.175436 5 C s
104 -1.115969 5 C pz 132 1.088474 6 N s
40 -1.075850 2 N pz 11 -1.066576 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765101D+00
MO Center= -1.2D+00, -6.8D-01, 2.0D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.754715 3 O s 68 2.702924 3 O s
159 -1.637395 7 N s 39 -1.628290 2 N py
37 -1.591578 2 N s 14 -1.488847 1 O s
38 1.399537 2 N px 65 1.237544 3 O px
10 -1.207758 1 O s 83 -1.161144 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777233D+00
MO Center= -2.4D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.194173 2 N s 10 -2.250214 1 O s
14 -1.924796 1 O s 43 -1.092838 2 N py
192 1.055638 9 C s 196 0.995683 9 C s
132 0.948520 6 N s 103 0.861539 5 C py
12 -0.841768 1 O py 275 0.829435 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853143D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.536684 9 C s 219 -2.564979 10 O s
132 2.313930 6 N s 159 -2.141941 7 N s
223 -1.697389 10 O s 222 -1.512540 10 O pz
196 1.198685 9 C s 250 -1.092643 11 N s
246 -1.053064 11 N s 230 0.884370 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898322D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299353 9 C d -1 221 1.066406 10 O py
228 -0.964388 10 O d -1 233 0.941934 10 O d -1
246 0.828864 11 N s 248 0.825055 11 N py
205 -0.630408 9 C d -2 192 -0.617237 9 C s
157 0.519380 7 N py 155 -0.505047 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990335D+00
MO Center= -4.2D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.480404 1 O s 68 -2.405099 3 O s
275 1.727143 13 H s 12 1.648254 1 O py
43 1.615568 2 N py 39 1.258234 2 N py
67 1.246804 3 O pz 159 1.197721 7 N s
38 -1.172586 2 N px 132 -1.103360 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033465D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.833969 2 N s 83 -1.661354 4 H s
67 1.556425 3 O pz 159 1.518890 7 N s
132 -1.193975 6 N s 68 -1.072492 3 O s
12 -0.957192 1 O py 64 0.833533 3 O s
275 -0.821102 13 H s 80 -0.766520 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352829D+01
MO Center= 9.2D-02, 1.4D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034320 5 C s 92 -1.838452 5 C s
101 -1.693363 5 C s 246 1.274280 11 N s
192 -1.185582 9 C s 37 1.051098 2 N s
184 0.981483 9 C s 183 -0.887071 9 C s
97 -0.873788 5 C s 219 0.860253 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372767D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055002 9 C s 183 -1.842449 9 C s
219 1.743723 10 O s 192 -1.243081 9 C s
196 1.105473 9 C s 188 -1.067074 9 C s
105 -1.020253 5 C s 93 -0.992333 5 C s
195 0.938942 9 C pz 92 0.889320 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498774D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423902 5 C s 147 -1.384975 7 N s
146 1.303103 7 N s 29 -1.288450 2 N s
28 1.209675 2 N s 120 -1.155375 6 N s
119 1.087629 6 N s 128 -0.891576 6 N s
250 -0.857223 11 N s 192 0.803614 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517123D+01
MO Center= -2.5D-01, 1.6D-01, 3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.722248 2 N s 28 1.607933 2 N s
147 1.393600 7 N s 146 -1.304021 7 N s
250 0.632326 11 N s 192 -0.629021 9 C s
104 0.558493 5 C pz 41 -0.539382 2 N s
33 0.504719 2 N s 37 -0.482680 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520584D+01
MO Center= 3.2D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.379085 6 N s 238 -1.351053 11 N s
119 1.290015 6 N s 237 1.265729 11 N s
147 0.976909 7 N s 146 -0.913354 7 N s
128 -0.871341 6 N s 29 0.775500 2 N s
103 0.766268 5 C py 28 -0.723275 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528678D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.720536 11 N s 237 1.607900 11 N s
120 1.355545 6 N s 119 -1.264892 6 N s
246 -1.028014 11 N s 128 0.893401 6 N s
147 -0.668807 7 N s 195 0.640753 9 C pz
146 0.623807 7 N s 105 0.619531 5 C s
Vector 281 Occ=0.000000D+00 E= 4.952997D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.208853 2 N s 2 1.792632 1 O s
1 -1.714774 1 O s 56 1.514163 3 O s
55 -1.448658 3 O s 14 -1.094309 1 O s
68 -0.839482 3 O s 10 0.694367 1 O s
64 0.540002 3 O s 108 -0.540268 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956586D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.780688 3 O s 55 1.702149 3 O s
2 1.519978 1 O s 1 -1.452681 1 O s
68 1.083498 3 O s 14 -0.891083 1 O s
64 -0.779932 3 O s 10 0.675136 1 O s
132 0.657038 6 N s 43 -0.642835 2 N py
Vector 283 Occ=0.000000D+00 E= 4.966991D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339524 10 O s 210 2.234946 10 O s
195 -0.744522 9 C pz 219 -0.703146 10 O s
128 -0.533472 6 N s 223 -0.443636 10 O s
215 0.423692 10 O s 155 0.407541 7 N s
193 0.402184 9 C px 105 -0.392457 5 C s
center of mass
--------------
x = 0.06106506 y = -0.01727875 z = -0.13236721
moments of inertia (a.u.)
------------------
1722.794328584535 -130.349220462384 531.846388148752
-130.349220462384 1365.394248325791 504.762826822325
531.846388148752 504.762826822325 982.528716939733
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.426042 -1.838134 -1.838134 3.250226
1 0 1 0 -0.496599 1.248131 1.248131 -2.992861
1 0 0 1 1.118911 3.804749 3.804749 -6.490587
2 2 0 0 -31.014157 -96.294197 -96.294197 161.574236
2 1 1 0 3.025685 -32.117162 -32.117162 67.260009
2 1 0 1 -6.757815 134.786712 134.786712 -276.331239
2 0 2 0 -10.263305 -187.667459 -187.667459 365.071613
2 0 1 1 -11.516733 126.876013 126.876013 -265.268759
2 0 0 2 -14.775228 -283.350229 -283.350229 551.925230
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.097430 -4.053063 2.360689 -0.000146 -0.000077 0.000068
2 N -0.961970 -1.683380 2.254423 0.000206 0.000050 -0.000226
3 O -2.698954 -0.859124 3.882701 -0.000174 0.000028 0.000057
4 H -2.045663 -1.033140 5.617924 0.000032 -0.000017 0.000042
5 C -0.164251 -0.254601 0.394146 0.000052 0.000025 0.000232
6 N -0.786304 2.348970 0.390885 0.000019 -0.000147 0.000048
7 N 0.152780 3.209012 -1.572691 -0.000100 -0.000299 -0.000191
8 H -0.037035 5.099880 -2.021751 0.000129 0.000069 -0.000012
9 C 1.600639 1.250568 -3.161385 -0.000219 0.000210 0.000511
10 O 2.649973 1.636060 -5.053583 0.000159 -0.000025 -0.000330
11 N 1.220890 -0.882041 -1.633798 -0.000010 0.000165 -0.000317
12 H 1.955853 -2.607361 -2.067452 -0.000009 0.000002 0.000119
13 H -1.447745 -5.166967 2.993935 0.000060 0.000017 -0.000002
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 29.48 |
----------------------------------------
| WALL | 0.03 | 29.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -522.55943044 -4.1D-06 0.00036 0.00007 0.00206 0.00460 4449.1
ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33601 0.00003
2 Stretch 1 13 0.98506 -0.00005
3 Stretch 2 3 1.33325 0.00016
4 Stretch 2 5 1.31108 -0.00004
5 Stretch 3 4 0.98547 0.00005
6 Stretch 5 6 1.41653 -0.00016
7 Stretch 5 11 1.34132 0.00003
8 Stretch 6 7 1.23845 0.00008
9 Stretch 7 8 1.03333 0.00006
10 Stretch 7 9 1.53878 -0.00022
11 Stretch 9 10 1.16300 0.00036
12 Stretch 9 11 1.40264 -0.00008
13 Stretch 11 12 1.01857 -0.00003
14 Bend 1 2 3 121.06054 -0.00006
15 Bend 1 2 5 117.55653 0.00007
16 Bend 2 1 13 109.12150 0.00002
17 Bend 2 3 4 109.25434 -0.00002
18 Bend 2 5 6 119.14290 0.00001
19 Bend 2 5 11 129.34000 0.00006
20 Bend 3 2 5 121.23599 -0.00001
21 Bend 5 6 7 105.37895 -0.00002
22 Bend 5 11 9 109.89015 0.00003
23 Bend 5 11 12 127.64659 -0.00007
24 Bend 6 5 11 111.51685 -0.00006
25 Bend 6 7 8 120.64982 0.00002
26 Bend 6 7 9 114.24750 0.00004
27 Bend 7 9 10 126.15566 0.00004
28 Bend 7 9 11 98.95604 0.00001
29 Bend 8 7 9 125.09446 -0.00006
30 Bend 9 11 12 122.45475 0.00004
31 Bend 10 9 11 134.88756 -0.00005
32 Torsion 1 2 3 4 58.94427 0.00000
33 Torsion 1 2 5 6 -172.24254 -0.00002
34 Torsion 1 2 5 11 7.95763 -0.00000
35 Torsion 2 5 6 7 -178.76404 0.00002
36 Torsion 2 5 11 9 179.05808 -0.00001
37 Torsion 2 5 11 12 -1.99358 -0.00003
38 Torsion 3 2 1 13 31.07688 -0.00002
39 Torsion 3 2 5 6 12.11908 -0.00001
40 Torsion 3 2 5 11 -167.68075 0.00001
41 Torsion 4 3 2 5 -125.57007 -0.00001
42 Torsion 5 2 1 13 -144.56958 -0.00000
43 Torsion 5 6 7 8 -179.95856 0.00003
44 Torsion 5 6 7 9 -0.94970 -0.00001
45 Torsion 5 11 9 7 0.18233 -0.00002
46 Torsion 5 11 9 10 179.86959 -0.00000
47 Torsion 6 5 11 9 -0.75399 0.00001
48 Torsion 6 5 11 12 178.19435 -0.00001
49 Torsion 6 7 9 10 -179.20060 0.00001
50 Torsion 6 7 9 11 0.52497 0.00002
51 Torsion 7 6 5 11 1.06955 0.00000
52 Torsion 7 9 11 12 -178.83085 0.00000
53 Torsion 8 7 9 10 -0.24274 -0.00004
54 Torsion 8 7 9 11 179.48283 -0.00003
55 Torsion 10 9 11 12 0.85641 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4451.1
Time prior to 1st pass: 4451.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594302313 -9.92D+02 1.64D-05 7.12D-06 4464.5
d= 0,ls=0.0,diis 2 -522.5594312967 -1.07D-06 3.85D-06 5.60D-07 4477.2
d= 0,ls=0.0,diis 3 -522.5594311420 1.55D-07 2.53D-06 2.11D-06 4490.4
Total DFT energy = -522.559431142023
One electron energy = -1615.676141673550
Coulomb energy = 688.995384732799
Exchange-Corr. energy = -65.101540425982
Nuclear repulsion energy = 469.222866224710
Numeric. integr. density = 65.999998454565
Total iterative time = 39.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962489D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029941 1 O s 41 -0.027390 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961769D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032668 2 N s 68 0.029829 3 O s
Vector 3 Occ=2.000000D+00 E=-1.954003D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495151D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487710D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485660D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465694 6 N s
128 -0.031510 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480120D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075197D+01
MO Center= -8.7D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073575D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633357D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363030 2 N s 6 0.279528 1 O s
60 0.265943 3 O s 41 0.241394 2 N s
10 0.216728 1 O s 64 0.200331 3 O s
37 0.169892 2 N s 14 -0.157517 1 O s
68 -0.138668 3 O s 29 -0.130014 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568836D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330001 7 N s 124 0.310946 6 N s
128 0.177339 6 N s 155 0.174579 7 N s
188 0.134587 9 C s 97 0.130575 5 C s
242 0.126613 11 N s 246 0.125660 11 N s
147 -0.119539 7 N s 120 -0.112927 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495393D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377451 3 O s 6 0.367434 1 O s
64 -0.319690 3 O s 10 0.310260 1 O s
68 0.174401 3 O s 14 -0.162415 1 O s
56 0.130291 3 O s 2 -0.126675 1 O s
35 -0.108693 2 N py 43 -0.104076 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487180D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456635 10 O s 219 0.316109 10 O s
188 0.261498 9 C s 211 -0.158699 10 O s
124 -0.118762 6 N s 218 0.103217 10 O pz
184 -0.099237 9 C s 210 -0.099293 10 O s
191 -0.090879 9 C pz 187 -0.086064 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402733D+00
MO Center= 3.1D-01, -5.5D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380079 11 N s 246 0.252708 11 N s
97 0.239581 5 C s 151 -0.198722 7 N s
238 -0.139221 11 N s 6 -0.115790 1 O s
124 -0.109215 6 N s 10 -0.099587 1 O s
215 -0.098617 10 O s 93 -0.089512 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320331D+00
MO Center= -2.1D-01, -4.6D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252149 2 N s 97 0.214632 5 C s
242 -0.212227 11 N s 37 0.209199 2 N s
60 -0.197344 3 O s 246 -0.179714 11 N s
64 -0.173227 3 O s 6 -0.168522 1 O s
41 -0.148190 2 N s 10 -0.136396 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214150D+00
MO Center= -7.7D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309092 7 N s 124 -0.266710 6 N s
155 0.268019 7 N s 128 -0.255007 6 N s
33 0.186817 2 N s 37 0.142141 2 N s
196 0.134459 9 C s 99 -0.130756 5 C py
41 -0.122483 2 N s 6 -0.120344 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110162D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361393 7 N s 132 -0.287010 6 N s
188 -0.219730 9 C s 196 -0.206578 9 C s
244 -0.153821 11 N py 242 0.150822 11 N s
105 0.143353 5 C s 154 0.142877 7 N pz
126 0.133463 6 N py 192 -0.129491 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085786D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235265 5 C s 33 -0.176337 2 N s
63 0.168743 3 O pz 37 -0.141066 2 N s
245 0.140626 11 N pz 60 0.135814 3 O s
64 0.126777 3 O s 101 0.117086 5 C s
36 -0.114741 2 N pz 59 0.113845 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061908D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241422 1 O py 35 -0.179996 2 N py
4 0.161647 1 O py 12 0.142692 1 O py
63 0.139921 3 O pz 34 0.137203 2 N px
31 -0.117827 2 N py 275 -0.117885 13 H s
153 -0.108250 7 N py 274 -0.106838 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024110D+00
MO Center= -4.3D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194974 5 C pz 245 -0.194996 11 N pz
63 0.156220 3 O pz 188 0.152136 9 C s
34 0.148829 2 N px 96 0.132744 5 C pz
243 0.132654 11 N px 241 -0.131495 11 N pz
59 0.105130 3 O pz 36 -0.101912 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808115D-01
MO Center= -2.0D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184771 7 N py 36 0.170752 2 N pz
99 0.167723 5 C py 127 0.165429 6 N pz
128 0.137029 6 N s 126 -0.135575 6 N py
174 0.132416 8 H s 149 0.128153 7 N py
154 -0.120438 7 N pz 32 0.115553 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529709D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158280 2 N py 98 0.151819 5 C px
125 0.135060 6 N px 36 0.133177 2 N pz
154 0.124762 7 N pz 61 0.118670 3 O px
31 0.103459 2 N py 40 0.097517 2 N pz
94 0.097878 5 C px 129 0.096535 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425615D-01
MO Center= 5.6D-01, 3.0D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258431 11 N py 153 0.198088 7 N py
190 -0.189083 9 C py 265 -0.187514 12 H s
240 0.175937 11 N py 159 0.143910 7 N s
149 0.132295 7 N py 264 -0.131865 12 H s
186 -0.128986 9 C py 248 0.114019 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122251D-01
MO Center= -1.9D-01, 2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183596 7 N px 61 -0.147269 3 O px
64 0.140125 3 O s 125 0.129419 6 N px
36 -0.128421 2 N pz 156 0.126779 7 N px
148 0.118602 7 N px 127 0.109011 6 N pz
189 0.105687 9 C px 35 -0.104763 2 N py
Vector 25 Occ=2.000000D+00 E=-8.817348D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274572 1 O px 10 0.268378 1 O s
11 0.197626 1 O px 6 0.195184 1 O s
3 0.190325 1 O px 63 -0.177078 3 O pz
64 0.174144 3 O s 37 -0.149703 2 N s
60 0.142661 3 O s 275 -0.132915 13 H s
Vector 26 Occ=2.000000D+00 E=-8.550695D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433061 10 O s 215 0.294623 10 O s
218 -0.286891 10 O pz 188 -0.222924 9 C s
214 -0.207567 10 O pz 192 -0.184369 9 C s
216 0.168952 10 O px 191 0.163123 9 C pz
222 -0.148876 10 O pz 212 0.121817 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197184D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185952 10 O px 189 0.179044 9 C px
125 -0.161638 6 N px 243 0.160511 11 N px
152 -0.151106 7 N px 220 0.141540 10 O px
212 0.125269 10 O px 247 0.124521 11 N px
185 0.120958 9 C px 129 -0.119417 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012268D-01
MO Center= -4.7D-01, -7.2D-01, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.221981 3 O px 9 0.212176 1 O pz
64 0.202654 3 O s 13 0.180147 1 O pz
65 -0.158930 3 O px 57 -0.153841 3 O px
5 0.145638 1 O pz 10 -0.139602 1 O s
34 0.129903 2 N px 60 0.114297 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933452D-01
MO Center= -1.7D-01, 8.8D-01, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372383 6 N s 124 0.215812 6 N s
126 0.180343 6 N py 127 0.167833 6 N pz
217 0.165659 10 O py 125 -0.152035 6 N px
101 -0.149329 5 C s 155 -0.141256 7 N s
130 0.129131 6 N py 221 0.123899 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751058D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274070 1 O pz 13 0.242130 1 O pz
5 0.187735 1 O pz 243 -0.147890 11 N px
98 -0.144386 5 C px 7 0.125703 1 O px
216 0.118255 10 O px 247 -0.111149 11 N px
102 -0.110152 5 C px 152 0.104044 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677560D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362666 3 O py 66 0.314281 3 O py
58 0.249483 3 O py 7 -0.144351 1 O px
105 -0.136392 5 C s 132 -0.134476 6 N s
128 -0.125337 6 N s 101 -0.123899 5 C s
159 0.120295 7 N s 11 -0.115789 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039770D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355083 10 O py 221 0.286738 10 O py
213 0.244190 10 O py 128 -0.165704 6 N s
159 -0.162705 7 N s 41 0.146932 2 N s
216 -0.117867 10 O px 127 -0.116047 6 N pz
154 0.110586 7 N pz 153 0.092459 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803773D-01
MO Center= 7.4D-02, -5.4D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194282 11 N px 34 0.183684 2 N px
247 -0.170749 11 N px 9 -0.166554 1 O pz
13 -0.162918 1 O pz 38 0.162787 2 N px
216 0.150287 10 O px 239 -0.128867 11 N px
245 -0.125669 11 N pz 36 0.124045 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650707D-01
MO Center= -1.2D-01, 6.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240478 6 N px 125 0.235901 6 N px
156 -0.231885 7 N px 152 -0.221242 7 N px
34 -0.178628 2 N px 38 -0.169463 2 N px
121 0.155414 6 N px 148 -0.144325 7 N px
131 0.140123 6 N pz 158 -0.140134 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087331D-01
MO Center= -6.6D-02, 2.2D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415354 5 C px 98 0.304708 5 C px
129 -0.276498 6 N px 104 0.264320 5 C pz
125 -0.211582 6 N px 94 0.193032 5 C px
100 0.186201 5 C pz 156 0.180760 7 N px
38 -0.177488 2 N px 40 -0.177352 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677906D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493441 9 C px 189 0.326630 9 C px
195 0.288465 9 C pz 247 -0.261774 11 N px
220 -0.248107 10 O px 102 0.223422 5 C px
216 -0.210133 10 O px 185 0.208565 9 C px
191 0.191769 9 C pz 243 -0.168947 11 N px
Vector 37 Occ=0.000000D+00 E=-3.490050D-01
MO Center= -6.2D-01, -9.2D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369838 2 N s 68 -0.736116 3 O s
37 0.625724 2 N s 64 -0.509825 3 O s
132 -0.448472 6 N s 84 0.408761 4 H s
10 -0.320135 1 O s 14 -0.317142 1 O s
60 -0.240264 3 O s 33 0.236095 2 N s
Vector 38 Occ=0.000000D+00 E=-3.424100D-01
MO Center= -3.9D-01, -9.0D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.592279 6 N s 14 0.546111 1 O s
276 -0.461759 13 H s 10 0.449708 1 O s
68 -0.439001 3 O s 246 0.380745 11 N s
159 0.354680 7 N s 128 -0.310854 6 N s
103 0.289412 5 C py 43 0.284431 2 N py
Vector 39 Occ=0.000000D+00 E=-3.235813D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.850392 6 N s 196 -0.666463 9 C s
41 0.657359 2 N s 155 0.568852 7 N s
37 0.498012 2 N s 192 -0.495516 9 C s
246 0.493540 11 N s 266 -0.413445 12 H s
162 -0.407575 7 N pz 14 -0.364670 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086398D-01
MO Center= -4.6D-01, -4.2D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.154668 2 N s 37 0.889383 2 N s
105 -0.770331 5 C s 159 -0.743892 7 N s
175 0.490409 8 H s 33 0.358776 2 N s
84 -0.356699 4 H s 155 -0.347556 7 N s
250 -0.316561 11 N s 276 -0.314150 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897391D-01
MO Center= -9.9D-03, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.673590 2 N s 175 -0.643809 8 H s
105 0.523502 5 C s 159 0.497482 7 N s
132 -0.480527 6 N s 84 -0.429906 4 H s
155 0.368788 7 N s 176 -0.355703 8 H s
267 0.339050 12 H s 37 0.319150 2 N s
Vector 42 Occ=0.000000D+00 E=-2.851003D-01
MO Center= 7.2D-02, -5.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723033 5 C s 276 -0.581461 13 H s
196 0.549708 9 C s 266 -0.530775 12 H s
192 -0.508326 9 C s 108 0.376983 5 C pz
223 -0.376821 10 O s 41 0.368463 2 N s
101 -0.313429 5 C s 135 -0.312482 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581739D-01
MO Center= -3.7D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312726 6 N s 196 -0.980530 9 C s
159 -0.829208 7 N s 84 0.676433 4 H s
276 -0.589463 13 H s 266 0.557892 12 H s
68 -0.476990 3 O s 250 -0.475108 11 N s
14 0.467684 1 O s 106 0.457092 5 C px
Vector 44 Occ=0.000000D+00 E=-2.429562D-01
MO Center= 1.9D-01, 2.0D-01, -7.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.675865 9 C s 105 -0.866284 5 C s
192 0.848153 9 C s 132 -0.786430 6 N s
108 0.628783 5 C pz 162 0.498596 7 N pz
253 0.483702 11 N pz 250 0.450776 11 N s
199 0.421170 9 C pz 106 0.370531 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385763D-01
MO Center= 2.2D-01, 5.3D-01, 7.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.127346 9 C s 105 -0.967097 5 C s
192 0.833884 9 C s 68 -0.820234 3 O s
14 0.779736 1 O s 84 0.716583 4 H s
107 -0.639884 5 C py 276 -0.642198 13 H s
108 -0.473186 5 C pz 44 0.459946 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309961D-01
MO Center= 5.0D-01, 3.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.467521 5 C pz 41 -1.252295 2 N s
106 -0.961189 5 C px 199 0.640911 9 C pz
276 -0.641789 13 H s 107 -0.620645 5 C py
196 0.591598 9 C s 159 -0.586703 7 N s
223 0.544643 10 O s 14 0.490437 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134183D-01
MO Center= 1.5D-02, -1.8D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.102274 2 N s 132 -1.975747 6 N s
107 1.761903 5 C py 159 1.296580 7 N s
14 -1.147744 1 O s 101 0.980418 5 C s
196 -0.879175 9 C s 108 -0.728920 5 C pz
42 0.444992 2 N px 267 -0.424598 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924913D-01
MO Center= 4.3D-02, 6.3D-01, 8.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.410481 6 N s 159 -6.079622 7 N s
162 -1.912720 7 N pz 135 -1.761592 6 N pz
105 1.656380 5 C s 107 -1.363996 5 C py
161 1.267645 7 N py 41 1.142152 2 N s
196 -1.024049 9 C s 252 0.972002 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899025D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.635252 7 N s 132 3.461569 6 N s
160 1.097414 7 N px 135 -1.039704 6 N pz
162 -0.948593 7 N pz 107 -0.901751 5 C py
134 0.896598 6 N py 253 -0.881499 11 N pz
133 0.831299 6 N px 106 -0.698499 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800086D-01
MO Center= -1.3D-01, -5.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.401884 6 N s 159 -2.342299 7 N s
162 -1.140102 7 N pz 196 -1.114599 9 C s
41 0.969655 2 N s 105 0.929203 5 C s
42 -0.901564 2 N px 276 0.865894 13 H s
251 0.805232 11 N px 14 -0.758127 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718179D-01
MO Center= 2.5D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.821940 5 C pz 159 -2.459831 7 N s
250 1.918371 11 N s 132 1.494998 6 N s
68 1.429995 3 O s 134 1.334042 6 N py
84 -1.310219 4 H s 41 -1.116017 2 N s
162 -1.047059 7 N pz 199 -0.940381 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606732D-01
MO Center= 1.8D-01, -6.6D-01, 4.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.181604 9 C s 159 -1.791534 7 N s
108 1.580971 5 C pz 101 -1.401556 5 C s
198 -1.397515 9 C py 276 1.278629 13 H s
132 1.234363 6 N s 199 0.980540 9 C pz
14 -0.951360 1 O s 161 0.850111 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568597D-01
MO Center= 8.7D-01, -6.3D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.970115 2 N s 252 -1.953971 11 N py
132 1.292806 6 N s 198 1.161468 9 C py
196 -1.148230 9 C s 14 -1.045968 1 O s
108 -1.031047 5 C pz 107 1.006641 5 C py
42 -0.993234 2 N px 68 -0.985450 3 O s
Vector 54 Occ=0.000000D+00 E=-1.529005D-01
MO Center= -2.1D-01, 2.9D-01, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.781711 5 C pz 41 -3.190390 2 N s
196 3.189588 9 C s 106 -2.874293 5 C px
159 -2.821076 7 N s 135 -1.507494 6 N pz
198 1.267392 9 C py 267 1.216535 12 H s
132 1.153703 6 N s 250 1.027543 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480871D-01
MO Center= -6.0D-01, -2.1D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.775160 7 N s 41 4.347689 2 N s
132 -4.098297 6 N s 68 -2.631337 3 O s
44 2.135538 2 N pz 162 1.867079 7 N pz
135 1.424970 6 N pz 108 -1.393551 5 C pz
14 -1.345140 1 O s 85 -1.324618 4 H s
Vector 56 Occ=0.000000D+00 E=-1.291087D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.256522 6 N s 105 2.092178 5 C s
107 1.831858 5 C py 44 1.336027 2 N pz
134 -1.235286 6 N py 159 -1.214991 7 N s
161 1.211420 7 N py 252 -1.099909 11 N py
199 -0.961793 9 C pz 276 -0.942883 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255370D-01
MO Center= -4.4D-02, -9.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.400999 6 N s 159 -3.316614 7 N s
105 -2.857245 5 C s 161 1.855554 7 N py
107 1.829013 5 C py 176 -1.687347 8 H s
43 1.565559 2 N py 250 1.567921 11 N s
41 1.539549 2 N s 162 -1.431400 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152171D-01
MO Center= 5.4D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.155893 9 C s 267 -2.566801 12 H s
68 1.827411 3 O s 42 1.737286 2 N px
132 1.447841 6 N s 252 -1.333973 11 N py
159 -1.260918 7 N s 41 -1.238849 2 N s
15 -0.986033 1 O px 199 0.973562 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.134716D-01
MO Center= -6.7D-01, 3.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.655797 11 N s 43 -2.396713 2 N py
14 -2.250190 1 O s 107 1.890019 5 C py
267 1.798307 12 H s 176 -1.689401 8 H s
160 1.364446 7 N px 42 1.318561 2 N px
105 -1.281853 5 C s 161 1.282552 7 N py
Vector 60 Occ=0.000000D+00 E=-1.091051D-01
MO Center= 2.8D-01, 5.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.936435 9 C s 108 6.589939 5 C pz
105 -6.398099 5 C s 199 4.398695 9 C pz
132 4.142248 6 N s 41 -4.090762 2 N s
159 -3.750688 7 N s 106 -3.242376 5 C px
107 -2.140887 5 C py 198 -2.106301 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021564D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.552276 5 C s 159 6.829840 7 N s
132 -6.182456 6 N s 196 -6.149742 9 C s
108 -4.044597 5 C pz 199 -3.578373 9 C pz
176 -2.367911 8 H s 106 2.266282 5 C px
107 1.861476 5 C py 135 1.755358 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011325D-01
MO Center= -2.7D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.761155 9 C s 43 4.141562 2 N py
107 -4.137477 5 C py 14 3.239802 1 O s
41 -3.051410 2 N s 267 -2.557042 12 H s
132 -2.439505 6 N s 134 2.044106 6 N py
42 -1.997616 2 N px 108 2.001991 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.225533D-02
MO Center= -3.3D-01, -9.1D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.041109 5 C s 196 -7.259286 9 C s
159 -4.572132 7 N s 132 3.506822 6 N s
135 -3.201810 6 N pz 250 -2.661417 11 N s
107 2.528422 5 C py 199 -2.323597 9 C pz
160 2.259666 7 N px 176 1.981531 8 H s
Vector 64 Occ=0.000000D+00 E=-8.438342D-02
MO Center= -1.3D-01, -7.9D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.965026 9 C s 108 6.677364 5 C pz
41 -5.811089 2 N s 105 -5.151114 5 C s
107 -5.085093 5 C py 44 -3.192014 2 N pz
159 -3.189066 7 N s 68 3.037809 3 O s
250 -3.044266 11 N s 199 2.983799 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.097373D-02
MO Center= 1.0D-01, -4.3D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.804162 5 C px 68 -2.917270 3 O s
14 2.806951 1 O s 132 -2.520775 6 N s
42 -2.445602 2 N px 43 2.153177 2 N py
133 -2.117494 6 N px 251 -2.032669 11 N px
108 1.613619 5 C pz 69 -1.201014 3 O px
Vector 66 Occ=0.000000D+00 E=-6.472807D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.404242 7 N s 105 -5.167736 5 C s
41 4.860763 2 N s 43 -3.588223 2 N py
276 -2.153742 13 H s 44 -1.982220 2 N pz
134 -1.892982 6 N py 14 -1.824045 1 O s
16 -1.794949 1 O py 198 -1.781041 9 C py
Vector 67 Occ=0.000000D+00 E=-5.441238D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.057854 7 N s 105 -7.919648 5 C s
132 -6.777894 6 N s 41 5.101587 2 N s
107 -3.697703 5 C py 250 3.579631 11 N s
43 2.956549 2 N py 162 2.756445 7 N pz
101 -2.469862 5 C s 135 2.156316 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.245267D-02
MO Center= -1.5D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.127031 9 C s 250 -5.358357 11 N s
41 -4.572310 2 N s 132 -4.309919 6 N s
159 2.527924 7 N s 108 2.451159 5 C pz
106 -2.071796 5 C px 267 -2.073786 12 H s
101 2.055659 5 C s 199 2.014392 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.865511D-02
MO Center= -7.1D-02, -8.5D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.010673 9 C s 107 2.689425 5 C py
42 2.581102 2 N px 105 -2.449666 5 C s
253 2.369269 11 N pz 159 2.326557 7 N s
132 -2.293709 6 N s 15 -1.994933 1 O px
250 -1.983345 11 N s 43 -1.960944 2 N py
Vector 70 Occ=0.000000D+00 E=-3.889157D-02
MO Center= -5.4D-02, -6.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.008666 2 N px 276 -2.876035 13 H s
15 -2.522189 1 O px 161 -2.429740 7 N py
267 2.423237 12 H s 198 2.180818 9 C py
43 -2.076952 2 N py 132 -2.007659 6 N s
105 -1.916211 5 C s 106 -1.738667 5 C px
Vector 71 Occ=0.000000D+00 E=-3.682202D-02
MO Center= 3.3D-01, -1.1D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.036223 5 C s 196 -13.580723 9 C s
159 8.207600 7 N s 41 -7.079471 2 N s
108 -5.337656 5 C pz 253 -5.358628 11 N pz
251 3.387856 11 N px 198 3.320980 9 C py
199 -3.190881 9 C pz 134 -3.165410 6 N py
Vector 72 Occ=0.000000D+00 E=-2.957167D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.628092 7 N s 132 9.069759 6 N s
250 6.361601 11 N s 41 -6.166944 2 N s
44 5.085860 2 N pz 14 3.612001 1 O s
135 -3.474553 6 N pz 105 2.566278 5 C s
43 2.492315 2 N py 106 -2.024051 5 C px
Vector 73 Occ=0.000000D+00 E=-2.056170D-02
MO Center= 1.2D-01, 1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.384125 2 N s 105 -5.777932 5 C s
107 5.455557 5 C py 132 -5.345612 6 N s
108 -5.135939 5 C pz 252 -4.415499 11 N py
198 4.141890 9 C py 159 -3.511835 7 N s
44 -3.488844 2 N pz 266 -2.850452 12 H s
Vector 74 Occ=0.000000D+00 E=-1.558150D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.177607 2 N s 250 -9.587339 11 N s
108 -8.957349 5 C pz 196 -7.901987 9 C s
132 -6.503567 6 N s 105 6.155585 5 C s
159 6.013753 7 N s 106 5.433955 5 C px
135 4.475577 6 N pz 162 3.583635 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.402783D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.519255 11 N s 132 -9.908742 6 N s
108 6.773887 5 C pz 105 -6.401232 5 C s
162 5.265980 7 N pz 196 4.815014 9 C s
198 4.320739 9 C py 161 -3.889160 7 N py
159 3.833933 7 N s 41 -3.738375 2 N s
Vector 76 Occ=0.000000D+00 E= 1.178086D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.704313 2 N py 107 -8.154477 5 C py
14 7.999372 1 O s 159 7.317433 7 N s
42 -6.575698 2 N px 68 -6.541244 3 O s
250 -5.020883 11 N s 44 4.452634 2 N pz
106 3.884937 5 C px 196 3.366469 9 C s
Vector 77 Occ=0.000000D+00 E= 1.750916D-02
MO Center= -1.9D-01, 3.3D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.193954 2 N s 132 -10.106400 6 N s
107 5.412235 5 C py 196 -5.036529 9 C s
105 4.574636 5 C s 84 -4.243652 4 H s
159 4.074492 7 N s 71 3.777565 3 O pz
133 -2.001231 6 N px 134 1.969738 6 N py
Vector 78 Occ=0.000000D+00 E= 2.990711D-02
MO Center= -9.9D-02, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.742111 6 N s 196 22.222015 9 C s
159 -21.771375 7 N s 41 -16.829490 2 N s
108 16.675994 5 C pz 105 -16.006301 5 C s
107 -7.834943 5 C py 135 -7.427032 6 N pz
106 -6.317919 5 C px 250 4.943840 11 N s
Vector 79 Occ=0.000000D+00 E= 3.628467D-02
MO Center= 7.8D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.030291 7 N s 132 7.430486 6 N s
106 -3.647898 5 C px 197 2.616765 9 C px
41 -2.218283 2 N s 224 -2.191486 10 O px
199 2.105514 9 C pz 162 -2.079004 7 N pz
42 1.814847 2 N px 68 1.747833 3 O s
Vector 80 Occ=0.000000D+00 E= 4.141183D-02
MO Center= 8.6D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.377752 6 N py 43 4.984801 2 N py
266 4.678223 12 H s 252 4.434664 11 N py
250 -3.212972 11 N s 107 -3.160930 5 C py
14 2.942119 1 O s 105 2.783281 5 C s
192 -2.445841 9 C s 161 -2.397009 7 N py
Vector 81 Occ=0.000000D+00 E= 5.632310D-02
MO Center= 3.0D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.054711 7 N s 132 30.147218 6 N s
41 22.537632 2 N s 108 -9.343374 5 C pz
196 -9.017037 9 C s 135 -8.884102 6 N pz
162 -8.355009 7 N pz 14 -7.997292 1 O s
68 -6.187763 3 O s 44 5.871098 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.523291D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.308385 2 N s 223 -7.666292 10 O s
134 4.952602 6 N py 196 -4.851939 9 C s
105 4.723923 5 C s 162 -4.745823 7 N pz
43 4.426758 2 N py 68 -3.832965 3 O s
160 3.512222 7 N px 108 -3.422892 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.279542D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.956556 7 N s 132 -18.816492 6 N s
161 -14.107514 7 N py 250 -10.571127 11 N s
252 -8.534474 11 N py 43 6.415507 2 N py
162 5.133999 7 N pz 44 -4.945524 2 N pz
175 4.881564 8 H s 107 -4.528814 5 C py
Vector 84 Occ=0.000000D+00 E= 8.803786D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.032881 7 N s 132 41.713173 6 N s
105 -23.052401 5 C s 196 21.620926 9 C s
135 -12.278261 6 N pz 162 -11.594201 7 N pz
199 10.464789 9 C pz 108 8.527166 5 C pz
134 7.798748 6 N py 160 6.941330 7 N px
Vector 85 Occ=0.000000D+00 E= 8.915498D-02
MO Center= 5.1D-01, 2.1D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.475888 7 N s 196 25.440607 9 C s
105 -24.953700 5 C s 132 -20.628133 6 N s
108 13.395265 5 C pz 14 -11.043558 1 O s
135 10.509024 6 N pz 134 -9.591023 6 N py
42 8.868983 2 N px 162 8.884162 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.406692D-02
MO Center= 5.6D-01, 6.7D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.770085 7 N s 252 -6.201361 11 N py
105 5.576551 5 C s 266 -4.885945 12 H s
198 -4.264114 9 C py 196 -4.075973 9 C s
132 -3.456893 6 N s 107 3.359098 5 C py
14 3.026021 1 O s 250 -2.990880 11 N s
Vector 87 Occ=0.000000D+00 E= 1.142519D-01
MO Center= 2.1D-01, 3.0D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.760953 7 N s 132 -9.516186 6 N s
68 -4.919510 3 O s 135 3.005387 6 N pz
196 -2.914510 9 C s 162 2.669756 7 N pz
105 2.594444 5 C s 44 2.526254 2 N pz
134 -1.946438 6 N py 14 1.807748 1 O s
Vector 88 Occ=0.000000D+00 E= 1.197099D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.332048 2 N s 159 20.108215 7 N s
132 -19.581193 6 N s 68 -15.290815 3 O s
196 -15.258840 9 C s 14 -14.104821 1 O s
108 -11.042954 5 C pz 105 9.061986 5 C s
44 8.104443 2 N pz 107 7.371266 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538073D-01
MO Center= 4.8D-02, -2.1D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.968048 1 O s 159 -10.047254 7 N s
196 9.070060 9 C s 68 -8.401767 3 O s
132 7.278571 6 N s 43 6.870597 2 N py
105 -6.427287 5 C s 223 -6.406827 10 O s
42 -4.707892 2 N px 108 4.667493 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716425D-01
MO Center= -3.2D-01, -8.9D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.861520 7 N s 132 -38.475897 6 N s
68 -15.277774 3 O s 135 12.697451 6 N pz
196 -12.132535 9 C s 14 11.191211 1 O s
105 9.354104 5 C s 162 8.872224 7 N pz
43 8.599291 2 N py 108 -6.314767 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057495D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.610002 7 N s 132 11.999521 6 N s
14 -6.203775 1 O s 43 -5.778588 2 N py
68 5.409305 3 O s 42 4.375728 2 N px
135 -4.089068 6 N pz 276 -3.464306 13 H s
162 -3.244060 7 N pz 84 3.017741 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157406D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.376165 7 N s 41 12.066867 2 N s
132 -11.380049 6 N s 14 -6.798783 1 O s
196 -6.582008 9 C s 43 -6.502535 2 N py
108 -5.673538 5 C pz 135 5.578391 6 N pz
44 5.077541 2 N pz 134 -5.088770 6 N py
Vector 93 Occ=0.000000D+00 E= 2.422433D-01
MO Center= -1.2D-01, -2.8D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.776066 6 N s 159 -17.298296 7 N s
68 11.441756 3 O s 14 -8.180487 1 O s
41 -7.198828 2 N s 42 6.967194 2 N px
196 6.774563 9 C s 105 -6.438308 5 C s
43 -6.178858 2 N py 108 6.102192 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501181D-01
MO Center= 8.2D-02, -7.3D-01, -7.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.377452 11 N s 105 -7.193657 5 C s
14 6.116047 1 O s 252 -5.847401 11 N py
196 5.573292 9 C s 266 -5.574638 12 H s
253 4.857193 11 N pz 103 4.822520 5 C py
159 -4.840708 7 N s 43 4.361329 2 N py
Vector 95 Occ=0.000000D+00 E= 2.690187D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.065414 6 N s 159 -10.833798 7 N s
250 8.063690 11 N s 14 5.882467 1 O s
135 -5.894914 6 N pz 41 -4.887927 2 N s
42 -4.883262 2 N px 175 -4.408799 8 H s
44 4.019503 2 N pz 162 -3.822193 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.735180D-01
MO Center= 4.2D-01, 2.0D-01, -8.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.294962 6 N s 196 2.763917 9 C s
276 -2.769160 13 H s 84 -2.645776 4 H s
175 -2.598242 8 H s 108 2.584070 5 C pz
101 2.521029 5 C s 253 2.428772 11 N pz
161 2.411505 7 N py 42 -2.334401 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760509D-01
MO Center= -1.1D-01, 6.5D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.893546 3 O s 250 -4.023679 11 N s
14 -3.580703 1 O s 42 2.943637 2 N px
43 -2.947880 2 N py 101 2.886636 5 C s
266 2.324200 12 H s 159 -2.283691 7 N s
196 2.124864 9 C s 16 -1.396515 1 O py
Vector 98 Occ=0.000000D+00 E= 2.859337D-01
MO Center= 3.9D-01, 4.6D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.295353 11 N s 161 -7.570253 7 N py
175 7.385739 8 H s 266 -6.410664 12 H s
105 -6.033251 5 C s 159 -5.872051 7 N s
14 -3.762882 1 O s 104 3.604407 5 C pz
108 3.523767 5 C pz 246 3.388940 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001142D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.529832 1 O s 43 4.896824 2 N py
42 -4.837585 2 N px 68 -4.788372 3 O s
105 4.489928 5 C s 196 -3.754302 9 C s
44 2.631583 2 N pz 175 -2.594563 8 H s
106 2.162994 5 C px 161 2.145963 7 N py
Vector 100 Occ=0.000000D+00 E= 3.171957D-01
MO Center= 1.6D-01, 9.0D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.676254 2 N s 101 -6.113796 5 C s
104 -5.530922 5 C pz 266 -4.639717 12 H s
159 -4.221945 7 N s 108 -4.120068 5 C pz
252 -4.089103 11 N py 37 3.850659 2 N s
192 3.733752 9 C s 251 3.474254 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293490D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.569614 7 N s 105 -8.255799 5 C s
132 -6.068521 6 N s 196 5.540487 9 C s
135 4.921276 6 N pz 250 -4.437069 11 N s
134 -3.587477 6 N py 107 -3.407911 5 C py
198 -2.890460 9 C py 128 2.409516 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393868D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.529337 2 N s 162 1.440818 7 N pz
159 1.338687 7 N s 134 -0.997114 6 N py
160 0.968508 7 N px 266 -0.931998 12 H s
252 -0.862785 11 N py 84 -0.830069 4 H s
128 0.692705 6 N s 101 -0.648205 5 C s
Vector 103 Occ=0.000000D+00 E= 3.548564D-01
MO Center= 3.4D-02, 8.1D-02, -3.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.399177 5 C s 250 6.721093 11 N s
159 -6.560411 7 N s 194 5.407187 9 C py
132 3.554987 6 N s 103 -3.137276 5 C py
68 -3.096739 3 O s 249 -2.933443 11 N pz
108 2.863278 5 C pz 37 -2.825727 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664709D-01
MO Center= -2.1D-01, -2.8D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.754805 1 O s 43 5.651293 2 N py
250 5.551159 11 N s 41 -4.826489 2 N s
132 -3.421024 6 N s 195 -3.323445 9 C pz
105 -3.126972 5 C s 107 -3.105729 5 C py
159 3.012207 7 N s 252 2.904064 11 N py
Vector 105 Occ=0.000000D+00 E= 3.751955D-01
MO Center= 4.2D-03, 1.9D-01, -7.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.902698 2 N s 196 -8.062335 9 C s
14 -6.848029 1 O s 68 -6.582614 3 O s
104 5.471023 5 C pz 105 5.005507 5 C s
192 4.632825 9 C s 108 -3.974103 5 C pz
102 -3.280814 5 C px 43 -3.125844 2 N py
Vector 106 Occ=0.000000D+00 E= 3.810953D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.662894 5 C s 105 5.229209 5 C s
68 -4.072856 3 O s 103 -3.850167 5 C py
250 -3.622151 11 N s 44 3.165305 2 N pz
107 -2.961597 5 C py 162 2.897380 7 N pz
128 2.766407 6 N s 253 -2.759544 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.162352D-01
MO Center= 7.7D-02, -6.9D-02, -2.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.101428 5 C s 196 -13.138566 9 C s
101 11.034318 5 C s 108 -9.709690 5 C pz
250 -7.726431 11 N s 132 -7.266751 6 N s
44 5.894241 2 N pz 223 5.771321 10 O s
14 5.320756 1 O s 106 5.093308 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205506D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.566050 2 N s 250 -3.102838 11 N s
104 -2.661265 5 C pz 252 -2.593550 11 N py
161 -2.501399 7 N py 175 2.175884 8 H s
155 2.161937 7 N s 160 2.108965 7 N px
105 -1.959190 5 C s 128 -1.946964 6 N s
Vector 109 Occ=0.000000D+00 E= 4.345512D-01
MO Center= -1.1D-01, 2.5D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.762150 2 N s 252 -7.180046 11 N py
161 -6.587384 7 N py 159 -5.729297 7 N s
134 5.649797 6 N py 101 5.567698 5 C s
175 5.105649 8 H s 250 -4.943340 11 N s
128 -4.835623 6 N s 68 -4.774526 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494364D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.913792 2 N py 159 -4.627404 7 N s
41 4.472529 2 N s 135 -3.745163 6 N pz
101 -3.242889 5 C s 42 -3.178831 2 N px
134 2.852185 6 N py 132 2.830943 6 N s
68 -2.812411 3 O s 192 -2.596901 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593347D-01
MO Center= -1.7D-01, 1.0D-02, 7.5D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.327180 9 C s 223 -6.265511 10 O s
192 5.877974 9 C s 43 -4.409407 2 N py
105 -4.320215 5 C s 68 4.120730 3 O s
101 4.043065 5 C s 132 -3.990443 6 N s
108 3.794377 5 C pz 195 -3.651109 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810462D-01
MO Center= 3.3D-01, -3.9D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.083462 9 C s 196 6.389938 9 C s
223 -6.333955 10 O s 250 -6.084045 11 N s
101 5.729927 5 C s 103 3.659544 5 C py
252 -3.645586 11 N py 219 -3.535025 10 O s
248 -3.043349 11 N py 195 -2.932821 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852927D-01
MO Center= -6.2D-02, 3.2D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.653079 2 N px 10 -1.376667 1 O s
250 -1.370392 11 N s 253 1.164556 11 N pz
156 1.143355 7 N px 129 -1.129401 6 N px
132 -1.100563 6 N s 105 1.064365 5 C s
134 1.065561 6 N py 161 -1.068610 7 N py
Vector 114 Occ=0.000000D+00 E= 4.921012D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.451509 6 N s 159 -20.121726 7 N s
41 -12.033160 2 N s 196 8.439693 9 C s
135 -8.266941 6 N pz 108 5.813787 5 C pz
103 -5.667900 5 C py 162 -5.116883 7 N pz
105 -4.046743 5 C s 133 3.931252 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089402D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.225381 7 N s 132 -11.974695 6 N s
105 7.770200 5 C s 41 -4.944173 2 N s
196 -4.933461 9 C s 101 4.791405 5 C s
135 3.427240 6 N pz 161 -3.309561 7 N py
128 -3.226916 6 N s 68 -2.999537 3 O s
Vector 116 Occ=0.000000D+00 E= 5.196544D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.031557 6 N s 159 -17.549639 7 N s
223 -7.499590 10 O s 162 -5.977622 7 N pz
135 -5.243156 6 N pz 250 5.004369 11 N s
105 -4.785875 5 C s 195 -4.799355 9 C pz
134 4.237727 6 N py 41 4.062613 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329219D-01
MO Center= 3.7D-01, 5.9D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.406908 7 N s 132 -11.063714 6 N s
192 -8.338962 9 C s 41 -7.382549 2 N s
196 -7.191171 9 C s 250 6.892973 11 N s
105 4.104375 5 C s 161 -3.961988 7 N py
157 -3.865144 7 N py 195 -3.171612 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499393D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.934667 7 N s 132 -5.090212 6 N s
196 -2.372836 9 C s 192 -2.244255 9 C s
223 1.658090 10 O s 162 1.615796 7 N pz
135 1.579801 6 N pz 134 -1.349039 6 N py
102 -1.294180 5 C px 41 -1.169829 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633085D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.976098 7 N s 132 -3.399157 6 N s
196 -2.296882 9 C s 194 -2.148558 9 C py
248 1.581554 11 N py 101 -1.414371 5 C s
249 1.416136 11 N pz 67 1.395186 3 O pz
108 -1.381437 5 C pz 156 1.355980 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906552D-01
MO Center= 5.3D-02, -1.9D-02, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.660006 7 N s 132 -11.902553 6 N s
41 -9.187907 2 N s 250 5.779484 11 N s
155 -5.487793 7 N s 162 3.837995 7 N pz
246 -3.443650 11 N s 68 3.312610 3 O s
108 3.212738 5 C pz 130 3.207624 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978541D-01
MO Center= -7.1D-01, -6.3D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.322903 7 N s 37 3.072193 2 N s
196 2.559649 9 C s 132 2.480873 6 N s
101 -2.187731 5 C s 68 2.081967 3 O s
108 1.702679 5 C pz 103 1.583578 5 C py
71 1.530881 3 O pz 106 -1.514622 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267611D-01
MO Center= 9.5D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.440330 6 N s 159 -5.923407 7 N s
43 5.685425 2 N py 104 -5.320099 5 C pz
105 -4.973321 5 C s 14 4.925808 1 O s
196 4.807408 9 C s 250 -4.482838 11 N s
101 -3.921542 5 C s 252 -3.625890 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419021D-01
MO Center= 7.0D-02, 2.4D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.472733 6 N s 161 -4.843079 7 N py
250 -4.764306 11 N s 155 -4.261866 7 N s
252 -4.207613 11 N py 175 3.618969 8 H s
266 -3.075097 12 H s 68 -2.786032 3 O s
64 -2.737742 3 O s 103 -2.489433 5 C py
Vector 124 Occ=0.000000D+00 E= 6.491410D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.714559 6 N s 159 -19.308614 7 N s
196 10.222986 9 C s 105 -8.726135 5 C s
192 6.191183 9 C s 246 -5.013203 11 N s
103 -4.503125 5 C py 108 4.375642 5 C pz
162 -4.270471 7 N pz 135 -4.105339 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805655D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.014757 2 N s 132 -4.369830 6 N s
68 3.929054 3 O s 103 3.228314 5 C py
107 3.236991 5 C py 38 2.727184 2 N px
67 -2.605144 3 O pz 14 -2.493135 1 O s
11 -2.377325 1 O px 192 -2.369467 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901657D-01
MO Center= 4.7D-01, 7.6D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.502653 11 N s 196 3.450348 9 C s
195 3.306536 9 C pz 155 -3.045853 7 N s
105 -2.578057 5 C s 14 -2.499025 1 O s
252 -2.510588 11 N py 192 2.386242 9 C s
246 -2.369418 11 N s 132 2.337855 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968571D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.694729 1 O s 41 -5.664954 2 N s
132 4.752249 6 N s 195 -4.720063 9 C pz
223 -4.436434 10 O s 43 4.088717 2 N py
103 -3.919573 5 C py 101 -3.711515 5 C s
39 3.638672 2 N py 107 -3.487980 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022845D-01
MO Center= 6.9D-02, -5.1D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.814765 5 C s 246 -6.721927 11 N s
159 5.803336 7 N s 196 5.259652 9 C s
105 -3.854275 5 C s 132 -3.640016 6 N s
41 -3.563931 2 N s 108 2.773841 5 C pz
40 2.678271 2 N pz 175 -2.178659 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170411D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.216660 7 N s 132 -12.391522 6 N s
196 -9.112104 9 C s 161 -6.970147 7 N py
105 6.381020 5 C s 101 5.974866 5 C s
250 -4.967189 11 N s 41 4.910577 2 N s
108 -4.875488 5 C pz 37 -4.304929 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284598D-01
MO Center= -1.0D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.824267 6 N s 41 5.186052 2 N s
159 -5.169203 7 N s 108 -5.113093 5 C pz
196 -4.675580 9 C s 192 -3.522925 9 C s
250 -3.511862 11 N s 68 -3.326940 3 O s
106 3.282188 5 C px 103 -3.049312 5 C py
Vector 131 Occ=0.000000D+00 E= 7.425463D-01
MO Center= -7.0D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.245154 1 O s 196 -5.655800 9 C s
68 -4.719776 3 O s 192 -4.382056 9 C s
105 3.760950 5 C s 39 3.587618 2 N py
43 3.502905 2 N py 132 -3.061798 6 N s
108 -3.024282 5 C pz 250 2.972627 11 N s
Vector 132 Occ=0.000000D+00 E= 7.707596D-01
MO Center= -3.6D-01, -2.4D-01, 7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.725791 7 N s 132 -11.271496 6 N s
101 6.555371 5 C s 135 5.665898 6 N pz
134 -4.395064 6 N py 162 3.701948 7 N pz
68 -3.309707 3 O s 38 -3.155265 2 N px
246 -2.925376 11 N s 196 2.523959 9 C s
Vector 133 Occ=0.000000D+00 E= 7.863039D-01
MO Center= 1.8D-01, -6.6D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.216848 6 N s 159 -11.660689 7 N s
192 5.147052 9 C s 101 -4.630349 5 C s
68 4.317697 3 O s 14 -4.222183 1 O s
135 -3.556245 6 N pz 43 -3.036273 2 N py
38 2.640111 2 N px 162 -2.549553 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.965956D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.220601 6 N s 159 -10.471437 7 N s
101 6.274060 5 C s 246 -5.001114 11 N s
44 4.639715 2 N pz 68 -4.429333 3 O s
161 4.364695 7 N py 43 -2.884735 2 N py
42 -2.766947 2 N px 155 2.767370 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125451D-01
MO Center= 8.7D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.259502 3 O s 132 3.569475 6 N s
159 -3.277295 7 N s 42 2.682859 2 N px
41 -2.252122 2 N s 44 -1.984022 2 N pz
192 1.939252 9 C s 220 1.930185 10 O px
106 -1.740108 5 C px 250 -1.499926 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154807D-01
MO Center= 1.3D-01, -9.7D-02, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.875342 1 O s 37 -5.510940 2 N s
132 5.018394 6 N s 159 -4.739719 7 N s
41 -4.630991 2 N s 43 2.517008 2 N py
10 2.324925 1 O s 192 -2.330485 9 C s
101 2.305433 5 C s 39 2.212383 2 N py
Vector 137 Occ=0.000000D+00 E= 8.233883D-01
MO Center= 1.2D+00, 6.0D-01, -2.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.231345 9 C s 105 8.570046 5 C s
196 -7.059110 9 C s 159 6.378631 7 N s
223 -6.061460 10 O s 132 -5.906355 6 N s
219 -5.137554 10 O s 199 -4.499934 9 C pz
104 -4.409691 5 C pz 108 -4.414254 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446710D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.107568 5 C s 246 -3.573835 11 N s
196 -3.136211 9 C s 101 3.011783 5 C s
198 2.788721 9 C py 103 -2.388918 5 C py
192 2.180095 9 C s 108 -2.103350 5 C pz
132 -2.088041 6 N s 221 1.928764 10 O py
Vector 139 Occ=0.000000D+00 E= 8.606165D-01
MO Center= 1.9D-01, 5.7D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.329692 7 N s 132 -2.145925 6 N s
105 -2.038666 5 C s 196 1.871600 9 C s
14 -1.708273 1 O s 37 1.537429 2 N s
134 -1.381546 6 N py 135 1.285546 6 N pz
43 -1.200162 2 N py 102 -1.128940 5 C px
Vector 140 Occ=0.000000D+00 E= 9.005353D-01
MO Center= 1.0D-01, 7.3D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.824155 6 N s 159 -12.466521 7 N s
105 -6.798313 5 C s 196 6.473422 9 C s
155 6.411642 7 N s 128 -6.021579 6 N s
103 5.837015 5 C py 250 5.693207 11 N s
41 -4.947053 2 N s 108 4.724286 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084799D-01
MO Center= -1.7D-01, -4.6D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.218716 7 N s 132 9.491388 6 N s
101 5.930796 5 C s 68 4.017461 3 O s
246 -3.827083 11 N s 135 -3.120006 6 N pz
37 -2.989233 2 N s 162 -2.217375 7 N pz
67 -2.144590 3 O pz 43 -2.043375 2 N py
Vector 142 Occ=0.000000D+00 E= 9.349934D-01
MO Center= -1.8D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.493960 5 C s 192 -5.925475 9 C s
104 -5.324792 5 C pz 249 -5.205580 11 N pz
128 -4.958791 6 N s 196 3.861010 9 C s
155 3.698187 7 N s 195 -3.551663 9 C pz
37 3.418414 2 N s 247 3.306131 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588658D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.643444 7 N s 37 -5.719431 2 N s
104 5.349648 5 C pz 132 -5.014386 6 N s
246 4.673493 11 N s 250 4.406492 11 N s
196 -4.275861 9 C s 105 3.759188 5 C s
192 -3.142461 9 C s 41 -3.110737 2 N s
Vector 144 Occ=0.000000D+00 E= 9.885131D-01
MO Center= -1.8D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.721719 7 N s 132 -5.693228 6 N s
192 -4.562378 9 C s 101 4.289866 5 C s
246 4.179282 11 N s 128 -3.080965 6 N s
250 2.834431 11 N s 155 2.303496 7 N s
37 -2.281672 2 N s 276 -2.050701 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004945D+00
MO Center= -1.0D-02, -2.4D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.391228 9 C s 101 8.220305 5 C s
159 7.138293 7 N s 132 -6.404068 6 N s
249 -5.888106 11 N pz 128 3.475292 6 N s
103 -3.421098 5 C py 41 -3.146705 2 N s
105 3.059045 5 C s 68 2.725150 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021775D+00
MO Center= 1.1D-01, 2.8D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.829800 7 N s 132 -6.145348 6 N s
128 5.961190 6 N s 194 -4.410839 9 C py
158 -4.360075 7 N pz 161 -4.189269 7 N py
156 2.909041 7 N px 192 -2.904186 9 C s
155 -2.879498 7 N s 252 -2.890167 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036481D+00
MO Center= 1.9D-01, 1.5D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.336281 7 N s 192 -2.762087 9 C s
175 -2.012929 8 H s 101 1.930086 5 C s
132 -1.922084 6 N s 252 1.761711 11 N py
266 1.748590 12 H s 42 -1.552730 2 N px
158 -1.534423 7 N pz 44 1.503428 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.053806D+00
MO Center= 2.2D-01, 7.4D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.290437 6 N s 158 -5.430204 7 N pz
41 -4.027799 2 N s 192 -4.028778 9 C s
156 3.486785 7 N px 159 3.134841 7 N s
266 3.043639 12 H s 68 3.004449 3 O s
194 -2.916382 9 C py 252 2.726317 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074489D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.065097 11 N s 250 6.093840 11 N s
194 4.728883 9 C py 266 -3.953067 12 H s
101 3.105079 5 C s 192 -2.801677 9 C s
253 -2.763292 11 N pz 175 2.640832 8 H s
41 -2.443607 2 N s 37 -2.305783 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083445D+00
MO Center= 6.8D-02, 1.1D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.239501 5 C s 159 4.746556 7 N s
155 3.747643 7 N s 128 -3.418413 6 N s
246 -3.406286 11 N s 250 -3.067289 11 N s
132 -2.999962 6 N s 249 -2.528227 11 N pz
158 2.466808 7 N pz 175 -2.474243 8 H s
Vector 151 Occ=0.000000D+00 E= 1.130055D+00
MO Center= -2.1D-01, -3.2D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.827209 9 C s 41 4.042744 2 N s
248 -3.970787 11 N py 68 -3.420204 3 O s
103 3.387354 5 C py 155 3.392747 7 N s
249 2.936366 11 N pz 39 -2.767015 2 N py
194 -2.773802 9 C py 101 -2.490663 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169630D+00
MO Center= 2.2D-01, 5.3D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.339051 6 N s 41 -5.273412 2 N s
159 -4.965158 7 N s 14 4.744167 1 O s
101 3.884438 5 C s 175 -3.589324 8 H s
103 -3.119732 5 C py 43 2.796327 2 N py
249 -2.756918 11 N pz 219 -2.731846 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179716D+00
MO Center= 1.7D-01, 5.8D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.290741 2 N s 132 2.363958 6 N s
68 -1.748046 3 O s 14 -1.591969 1 O s
159 -1.583107 7 N s 44 1.570533 2 N pz
175 -1.286945 8 H s 249 -1.246342 11 N pz
219 -1.233170 10 O s 266 -1.220001 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232058D+00
MO Center= -4.0D-01, -1.4D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.422688 3 O s 41 -7.183585 2 N s
132 4.675289 6 N s 159 -3.634564 7 N s
64 -3.172452 3 O s 42 3.154754 2 N px
248 -3.015219 11 N py 250 -2.982943 11 N s
194 -2.665335 9 C py 44 -2.408482 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242416D+00
MO Center= -6.4D-02, -4.3D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.812412 2 N s 14 -9.191465 1 O s
68 -3.737284 3 O s 10 3.478838 1 O s
132 -3.423866 6 N s 159 3.145803 7 N s
43 -2.997360 2 N py 108 -2.798263 5 C pz
196 -2.518758 9 C s 64 2.483765 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266652D+00
MO Center= 2.8D-01, 4.3D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.499807 2 N s 14 -3.644334 1 O s
157 -3.284664 7 N py 192 -3.280297 9 C s
159 3.261283 7 N s 161 -3.196406 7 N py
196 -3.094321 9 C s 250 -3.079199 11 N s
132 -2.972870 6 N s 10 2.725443 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278865D+00
MO Center= -3.8D-02, -3.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.617594 1 O s 192 -7.231953 9 C s
43 6.777199 2 N py 68 -5.836542 3 O s
41 -5.668374 2 N s 101 -4.950571 5 C s
155 4.105140 7 N s 42 -4.048304 2 N px
157 -3.452359 7 N py 248 3.404584 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308704D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.843439 9 C s 159 5.757150 7 N s
105 4.918839 5 C s 132 -4.716503 6 N s
175 -3.678605 8 H s 157 3.396239 7 N py
161 3.301187 7 N py 103 2.974108 5 C py
135 2.978295 6 N pz 246 2.969594 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316789D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.061434 9 C s 68 -4.605129 3 O s
246 -4.238642 11 N s 41 3.789035 2 N s
37 3.628034 2 N s 248 -3.127793 11 N py
219 -2.976769 10 O s 250 -2.201847 11 N s
252 -1.899107 11 N py 43 1.674735 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324768D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.351787 2 N s 68 -7.337717 3 O s
192 4.223847 9 C s 132 -4.185459 6 N s
159 3.671823 7 N s 219 -3.328474 10 O s
104 -2.897436 5 C pz 64 2.520547 3 O s
108 -2.505443 5 C pz 252 -2.321743 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358780D+00
MO Center= 1.2D-01, 1.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.895942 2 N s 101 -7.419893 5 C s
192 6.894599 9 C s 104 -5.745179 5 C pz
103 5.186000 5 C py 219 -5.151836 10 O s
40 -4.637057 2 N pz 41 3.592100 2 N s
105 -3.378086 5 C s 195 -2.839895 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366266D+00
MO Center= -1.4D-01, -5.2D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.416192 2 N s 104 -8.219502 5 C pz
101 -8.119783 5 C s 68 5.493375 3 O s
105 -4.969285 5 C s 39 4.944472 2 N py
102 4.415734 5 C px 196 4.265559 9 C s
159 -3.808440 7 N s 40 -3.780407 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393381D+00
MO Center= 3.3D-01, 9.4D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.725256 6 N s 68 7.373507 3 O s
14 -6.839406 1 O s 219 -6.703678 10 O s
159 -6.428827 7 N s 195 -5.845131 9 C pz
43 -5.616424 2 N py 192 5.166045 9 C s
223 -4.583216 10 O s 128 -4.530817 6 N s
Vector 164 Occ=0.000000D+00 E= 1.395205D+00
MO Center= 3.2D-03, 8.7D-02, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.232735 5 C s 128 -5.684986 6 N s
14 3.920151 1 O s 68 -3.683071 3 O s
192 2.993354 9 C s 246 -2.988081 11 N s
158 2.948958 7 N pz 248 -2.959908 11 N py
266 -2.901699 12 H s 252 -2.859888 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444561D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.382424 5 C s 246 -5.690214 11 N s
103 -4.677128 5 C py 40 3.650419 2 N pz
249 -3.577873 11 N pz 37 -3.338862 2 N s
38 -3.157492 2 N px 250 -3.137499 11 N s
102 2.729910 5 C px 104 -2.486673 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476497D+00
MO Center= -2.6D-01, -4.1D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.396864 5 C s 128 -7.540862 6 N s
37 -5.569153 2 N s 155 3.990433 7 N s
41 -2.873110 2 N s 132 -2.783566 6 N s
131 2.750217 6 N pz 40 2.063367 2 N pz
252 -2.022849 11 N py 161 -1.953549 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504053D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.556345 6 N s 101 -5.555221 5 C s
155 -4.359660 7 N s 105 -3.412483 5 C s
196 3.201440 9 C s 246 -3.019596 11 N s
37 2.993544 2 N s 132 2.606641 6 N s
219 -2.526050 10 O s 41 -2.512319 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542321D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.140067 5 C s 37 6.750526 2 N s
41 5.644711 2 N s 265 -4.266340 12 H s
246 4.170041 11 N s 250 -3.782388 11 N s
155 3.702223 7 N s 159 -3.453913 7 N s
195 3.249133 9 C pz 248 -3.228864 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603794D+00
MO Center= -1.1D-01, 1.3D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.318294 5 C s 246 -7.981099 11 N s
192 6.785637 9 C s 132 -5.194195 6 N s
159 4.720800 7 N s 128 -4.635411 6 N s
103 3.283711 5 C py 248 -3.217708 11 N py
130 3.146110 6 N py 250 -2.842673 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620430D+00
MO Center= -3.4D-01, -3.7D-01, 6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.101770 6 N s 128 5.778021 6 N s
246 -4.867974 11 N s 103 -4.764297 5 C py
159 -4.673133 7 N s 192 3.110639 9 C s
37 -2.804742 2 N s 130 -2.799667 6 N py
195 2.667832 9 C pz 155 -2.365832 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628323D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.558185 7 N s 192 -10.899979 9 C s
246 10.159793 11 N s 128 -7.483188 6 N s
195 -6.531692 9 C pz 132 -5.443940 6 N s
103 4.989165 5 C py 250 4.589073 11 N s
193 3.811997 9 C px 101 -3.759584 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659369D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.709204 11 N s 159 6.950687 7 N s
132 -6.667009 6 N s 192 -4.347815 9 C s
155 -4.142284 7 N s 101 -3.579030 5 C s
105 -3.179362 5 C s 161 -2.942972 7 N py
265 -2.686925 12 H s 162 2.485268 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694956D+00
MO Center= -2.7D-01, 3.1D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.327479 7 N s 132 -15.375566 6 N s
155 -12.114646 7 N s 128 11.010437 6 N s
246 5.604076 11 N s 196 -5.562384 9 C s
135 5.432465 6 N pz 131 -4.986837 6 N pz
158 -4.500010 7 N pz 162 4.223320 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738385D+00
MO Center= -1.7D-01, 6.0D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.636694 11 N s 174 4.152274 8 H s
195 -3.222544 9 C pz 157 -3.163434 7 N py
155 -3.117088 7 N s 161 -3.104688 7 N py
132 2.974572 6 N s 101 -2.867809 5 C s
196 -2.725608 9 C s 192 -2.668210 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762217D+00
MO Center= 2.5D-02, -3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.029801 2 N s 101 -2.560248 5 C s
250 -2.076820 11 N s 192 2.036459 9 C s
64 -1.899163 3 O s 104 -1.789170 5 C pz
44 -1.595831 2 N pz 39 1.479324 2 N py
10 -1.417329 1 O s 196 1.378632 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786241D+00
MO Center= 5.8D-01, 3.0D-02, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.993335 13 H s 10 2.854373 1 O s
192 -2.351548 9 C s 101 2.142640 5 C s
37 -2.075241 2 N s 155 1.740075 7 N s
11 -1.658293 1 O px 207 -1.558463 9 C d 0
128 -1.292532 6 N s 196 -1.264938 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805467D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.445305 7 N s 128 6.372790 6 N s
155 -5.257795 7 N s 132 -4.524171 6 N s
275 3.570998 13 H s 131 -3.100817 6 N pz
37 -3.017686 2 N s 68 -3.007052 3 O s
64 2.792979 3 O s 104 2.640184 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866120D+00
MO Center= -1.0D-02, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.678461 6 N s 41 -4.410881 2 N s
250 4.136413 11 N s 83 3.985225 4 H s
64 -3.950722 3 O s 159 -3.700997 7 N s
108 3.614233 5 C pz 174 3.508108 8 H s
195 -3.517239 9 C pz 219 -3.516547 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907839D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.261226 5 C s 250 -5.019472 11 N s
37 -4.470764 2 N s 159 4.204609 7 N s
265 -4.170031 12 H s 105 3.686775 5 C s
10 3.627712 1 O s 103 -3.500900 5 C py
40 2.837454 2 N pz 275 -2.719040 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950154D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.280122 6 N s 83 3.917311 4 H s
275 3.681770 13 H s 10 -3.535452 1 O s
101 3.339954 5 C s 64 -3.252186 3 O s
155 2.271722 7 N s 67 -2.094612 3 O pz
104 -2.064997 5 C pz 265 -2.017859 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007098D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994985 1 O s 39 5.569852 2 N py
37 -3.756549 2 N s 41 3.539553 2 N s
12 3.095305 1 O py 38 -2.703475 2 N px
103 -2.707946 5 C py 128 2.450649 6 N s
159 2.271494 7 N s 64 -2.041711 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047206D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.399333 3 O s 41 6.850248 2 N s
37 -6.745034 2 N s 38 3.832045 2 N px
40 -3.723804 2 N pz 65 3.422468 3 O px
246 2.611339 11 N s 103 2.575788 5 C py
196 -2.478209 9 C s 39 -2.357407 2 N py
Vector 183 Occ=0.000000D+00 E= 2.146001D+00
MO Center= -2.9D-01, -1.0D+00, 8.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.913735 2 N s 37 -4.061848 2 N s
68 -3.286548 3 O s 196 -3.026097 9 C s
108 -2.698907 5 C pz 159 -2.346165 7 N s
12 2.267764 1 O py 10 2.184439 1 O s
83 2.104597 4 H s 132 2.083108 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170294D+00
MO Center= 3.8D-01, 4.3D-01, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.039827 2 N s 132 -1.804804 6 N s
206 -1.807312 9 C d -1 249 1.602440 11 N pz
14 -1.586413 1 O s 107 1.589604 5 C py
115 -1.580963 5 C d -1 174 -1.564362 8 H s
221 -1.564847 10 O py 196 -1.406260 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210792D+00
MO Center= -9.9D-02, -4.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.496094 6 N s 159 -2.926169 7 N s
196 2.396245 9 C s 10 2.081976 1 O s
105 -1.932138 5 C s 246 -1.816733 11 N s
64 -1.754641 3 O s 118 1.751671 5 C d 2
103 -1.618350 5 C py 116 1.566154 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280148D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.777245 10 O s 192 9.421506 9 C s
195 -5.000562 9 C pz 159 -4.787323 7 N s
222 -4.676082 10 O pz 223 -4.652972 10 O s
132 4.106656 6 N s 104 -3.486230 5 C pz
128 -3.183195 6 N s 155 2.959477 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322626D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061404 1 O s 43 2.871351 2 N py
192 -2.550671 9 C s 68 -2.099092 3 O s
219 1.707413 10 O s 67 1.428433 3 O pz
44 1.392900 2 N pz 107 -1.361772 5 C py
41 -1.331330 2 N s 12 1.196569 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391004D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.415861 9 C px 41 1.092151 2 N s
14 -1.076007 1 O s 192 1.061276 9 C s
43 -0.960055 2 N py 185 -0.943152 9 C px
276 -0.854380 13 H s 42 0.755740 2 N px
191 0.727028 9 C pz 68 0.694630 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442355D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.159205 2 N s 68 -3.497535 3 O s
14 -2.926887 1 O s 37 1.897544 2 N s
101 -1.882216 5 C s 83 1.848492 4 H s
108 -1.777548 5 C pz 44 1.707544 2 N pz
107 1.614536 5 C py 275 1.599136 13 H s
Vector 190 Occ=0.000000D+00 E= 2.482002D+00
MO Center= -6.4D-02, -2.2D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.024768 3 O s 42 1.906414 2 N px
14 -1.720945 1 O s 43 -1.422495 2 N py
159 1.412590 7 N s 132 -1.272279 6 N s
98 1.133657 5 C px 250 -1.077575 11 N s
265 -1.007367 12 H s 155 -0.781705 7 N s
Vector 191 Occ=0.000000D+00 E= 2.601666D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.604123 7 N s 265 4.414694 12 H s
132 4.262928 6 N s 248 4.174343 11 N py
105 -3.815620 5 C s 101 -3.750014 5 C s
174 -3.768114 8 H s 157 3.517702 7 N py
250 2.826672 11 N s 196 2.108089 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776173D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.546871 7 N s 132 -7.518641 6 N s
250 6.677015 11 N s 192 -6.063103 9 C s
246 4.952756 11 N s 174 4.527115 8 H s
41 -4.346262 2 N s 157 -4.271187 7 N py
248 3.433251 11 N py 101 -3.052295 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832489D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.761397 6 N s 159 -0.759055 7 N s
250 -0.758637 11 N s 128 0.736212 6 N s
41 0.678786 2 N s 200 -0.669766 9 C d -2
275 -0.510281 13 H s 109 0.498182 5 C d -2
195 0.448035 9 C pz 113 -0.422219 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858399D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.639909 11 N s 132 -1.179494 6 N s
192 -1.081014 9 C s 159 1.062358 7 N s
64 1.012369 3 O s 103 0.883266 5 C py
41 0.846746 2 N s 38 0.680233 2 N px
10 -0.664702 1 O s 102 -0.645194 5 C px
Vector 195 Occ=0.000000D+00 E= 2.876519D+00
MO Center= 5.5D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.927006 11 N s 246 -3.034479 11 N s
159 -2.895005 7 N s 192 2.651388 9 C s
128 -2.439211 6 N s 132 2.367409 6 N s
155 2.373296 7 N s 105 -2.339811 5 C s
219 -2.070397 10 O s 196 1.890014 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912218D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.225252 7 N s 101 1.104103 5 C s
132 -0.927157 6 N s 192 -0.904979 9 C s
250 -0.673101 11 N s 135 0.637514 6 N pz
105 0.596855 5 C s 37 -0.586261 2 N s
200 -0.555855 9 C d -2 219 0.553234 10 O s
Vector 197 Occ=0.000000D+00 E= 2.942518D+00
MO Center= 3.2D-01, -1.2D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.416915 5 C s 128 -2.759661 6 N s
37 -2.298929 2 N s 41 2.224427 2 N s
155 2.049428 7 N s 246 -2.006490 11 N s
132 -1.532420 6 N s 190 -1.429458 9 C py
250 1.405712 11 N s 223 -1.349444 10 O s
Vector 198 Occ=0.000000D+00 E= 3.003903D+00
MO Center= 3.4D-01, 5.2D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.283306 7 N s 128 4.135366 6 N s
103 -2.782890 5 C py 37 -1.953115 2 N s
130 -1.784500 6 N py 249 -1.686353 11 N pz
250 -1.682679 11 N s 99 -1.648629 5 C py
190 1.545944 9 C py 41 1.491148 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009086D+00
MO Center= 4.6D-01, 4.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.696368 7 N s 128 -2.093275 6 N s
103 1.316657 5 C py 190 -1.100287 9 C py
37 1.031533 2 N s 249 1.036109 11 N pz
41 -1.020666 2 N s 130 0.978711 6 N py
250 0.889243 11 N s 99 0.843590 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083409D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.865924 7 N s 250 -2.075733 11 N s
101 1.975925 5 C s 157 -1.703716 7 N py
206 -1.576080 9 C d -1 194 -1.557425 9 C py
132 -1.436145 6 N s 161 -1.319354 7 N py
198 -1.183110 9 C py 174 1.094782 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119219D+00
MO Center= 4.4D-01, 1.1D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.044258 9 C s 128 2.832864 6 N s
132 2.769960 6 N s 37 -2.286418 2 N s
103 -2.216676 5 C py 265 2.206640 12 H s
248 2.005857 11 N py 159 -1.856782 7 N s
99 -1.795946 5 C py 250 1.478716 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133928D+00
MO Center= 1.9D-01, 6.9D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.463525 5 C s 159 -3.467444 7 N s
192 -3.316121 9 C s 249 -3.198748 11 N pz
104 -2.343210 5 C pz 132 2.276293 6 N s
41 -2.178393 2 N s 196 1.817004 9 C s
246 -1.794336 11 N s 247 1.757451 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183296D+00
MO Center= 2.1D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.888129 7 N px 148 -0.732919 7 N px
159 -0.715533 7 N s 154 0.587513 7 N pz
132 0.568343 6 N s 14 -0.515185 1 O s
177 0.498567 8 H px 125 0.486632 6 N px
250 0.479441 11 N s 129 -0.474497 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224668D+00
MO Center= -1.4D-03, 7.2D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.223376 11 N s 250 3.103657 11 N s
248 2.731010 11 N py 101 -2.678108 5 C s
104 2.545706 5 C pz 37 -2.345773 2 N s
265 2.136387 12 H s 159 -2.050134 7 N s
132 1.894400 6 N s 40 1.872082 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.234915D+00
MO Center= -1.1D-02, 5.4D-02, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.042404 2 N s 250 -4.139264 11 N s
132 -3.846398 6 N s 248 -3.853090 11 N py
155 -2.684272 7 N s 196 -2.537600 9 C s
37 -2.437760 2 N s 161 -2.363388 7 N py
105 2.276647 5 C s 265 -2.261372 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302460D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435001 11 N s 219 -3.950731 10 O s
37 -3.523027 2 N s 195 -2.972285 9 C pz
248 2.883315 11 N py 191 -2.547267 9 C pz
104 2.012312 5 C pz 100 1.767338 5 C pz
155 1.689113 7 N s 194 1.572550 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332828D+00
MO Center= 6.8D-01, -6.0D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776292 11 N px 268 0.688627 12 H px
239 -0.639977 11 N px 246 0.633416 11 N s
38 -0.622039 2 N px 41 -0.610072 2 N s
248 0.574208 11 N py 250 0.553082 11 N s
132 0.499500 6 N s 245 0.495092 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398427D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.827244 2 N s 14 -1.216123 1 O s
38 1.180225 2 N px 34 -1.007755 2 N px
43 -0.946350 2 N py 132 0.922478 6 N s
101 -0.904473 5 C s 246 0.858247 11 N s
159 -0.834915 7 N s 36 -0.791491 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425645D+00
MO Center= -4.7D-01, -2.0D-01, 8.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.643592 2 N s 246 2.577663 11 N s
159 -2.549560 7 N s 132 2.194206 6 N s
101 -2.006700 5 C s 195 -1.105165 9 C pz
223 -1.109001 10 O s 135 -1.044461 6 N pz
250 0.893645 11 N s 68 -0.885710 3 O s
Vector 210 Occ=0.000000D+00 E= 3.433218D+00
MO Center= -3.1D-01, 5.4D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.356840 2 N s 246 1.510842 11 N s
159 -1.315307 7 N s 132 1.171059 6 N s
101 -1.087935 5 C s 108 -0.852640 5 C pz
68 -0.782428 3 O s 125 0.777299 6 N px
196 -0.775979 9 C s 14 -0.705499 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466744D+00
MO Center= -6.3D-01, -5.5D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.756304 7 N s 132 -3.020185 6 N s
135 1.939594 6 N pz 101 1.734425 5 C s
134 -1.418395 6 N py 39 -1.405250 2 N py
43 -1.118757 2 N py 252 1.100910 11 N py
246 1.066252 11 N s 265 -1.053953 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500749D+00
MO Center= 9.2D-02, 2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.093421 6 N s 159 -4.204162 7 N s
192 1.686601 9 C s 175 -1.512107 8 H s
161 1.489869 7 N py 162 -1.483124 7 N pz
219 -1.294063 10 O s 266 1.275254 12 H s
196 1.176201 9 C s 135 -1.116761 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537558D+00
MO Center= -6.8D-01, -5.4D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.594487 7 N s 41 -1.240460 2 N s
132 -1.047263 6 N s 250 -0.952820 11 N s
86 -0.866835 4 H px 266 0.868500 12 H s
44 -0.861062 2 N pz 104 0.824707 5 C pz
37 -0.771329 2 N s 249 0.766928 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565000D+00
MO Center= -2.2D-02, -2.6D-01, -4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.710656 7 N s 132 -3.219472 6 N s
192 -1.419785 9 C s 249 1.316293 11 N pz
104 1.281381 5 C pz 266 1.222228 12 H s
247 -1.184441 11 N px 68 -1.118000 3 O s
219 1.051287 10 O s 135 0.996326 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575516D+00
MO Center= -1.1D-01, 2.3D-01, 4.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.057856 6 N s 159 -1.964404 7 N s
249 -1.011730 11 N pz 192 0.997103 9 C s
156 0.717677 7 N px 68 0.707641 3 O s
152 -0.708364 7 N px 246 -0.698245 11 N s
102 0.673340 5 C px 219 -0.654762 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629572D+00
MO Center= 6.5D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.097069 11 N px 249 0.850974 11 N pz
243 -0.832371 11 N px 268 0.723312 12 H px
239 0.639940 11 N px 159 0.627473 7 N s
132 -0.610437 6 N s 102 -0.540685 5 C px
271 -0.530396 12 H px 245 -0.515396 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635395D+00
MO Center= -3.1D-01, -3.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.847838 2 N s 132 3.214130 6 N s
159 -3.013737 7 N s 101 -2.865055 5 C s
105 -2.673659 5 C s 155 2.386447 7 N s
41 2.197949 2 N s 196 2.143138 9 C s
104 -1.997150 5 C pz 192 1.946849 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700485D+00
MO Center= 2.0D-03, -7.6D-02, 6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.013945 5 C s 37 -2.727573 2 N s
159 2.525599 7 N s 155 -2.254738 7 N s
192 2.090445 9 C s 266 -1.748578 12 H s
105 1.702611 5 C s 104 1.652870 5 C pz
115 -1.585434 5 C d -1 248 -1.589262 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719691D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.749411 7 N s 101 1.690873 5 C s
276 -1.650916 13 H s 14 1.365980 1 O s
246 -1.341802 11 N s 159 1.265458 7 N s
266 -1.241498 12 H s 41 -1.171250 2 N s
128 1.078746 6 N s 132 -1.020696 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730542D+00
MO Center= -3.5D-01, 4.8D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715908 2 N s 246 -2.357506 11 N s
192 2.091609 9 C s 159 -1.810259 7 N s
196 1.763387 9 C s 105 -1.620620 5 C s
104 -1.543668 5 C pz 14 -1.413084 1 O s
84 1.206219 4 H s 101 -1.184396 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743721D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.585121 11 N s 155 -2.523411 7 N s
132 2.497344 6 N s 192 2.333585 9 C s
159 -1.932865 7 N s 128 1.831585 6 N s
84 -1.699946 4 H s 103 -1.478657 5 C py
101 1.461620 5 C s 104 -1.368864 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835035D+00
MO Center= 4.9D-01, 4.2D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.683298 9 C s 248 -2.812127 11 N py
246 -2.695843 11 N s 101 2.564931 5 C s
159 -2.097363 7 N s 196 1.964435 9 C s
132 1.948274 6 N s 157 1.864231 7 N py
128 -1.815587 6 N s 252 -1.732646 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849355D+00
MO Center= 3.3D-01, -1.1D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.616160 7 N s 132 5.322553 6 N s
101 -4.484587 5 C s 105 -2.749138 5 C s
249 2.740349 11 N pz 250 2.223828 11 N s
196 2.040564 9 C s 246 1.957064 11 N s
158 -1.859890 7 N pz 135 -1.814502 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916290D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.015404 6 N s 159 -4.275431 7 N s
246 -2.173519 11 N s 250 -2.004067 11 N s
192 1.712852 9 C s 196 1.664118 9 C s
128 1.639178 6 N s 10 -1.527279 1 O s
35 -1.450211 2 N py 155 -1.452193 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088331D+00
MO Center= -2.8D-01, 3.9D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.255580 6 N s 101 -2.571914 5 C s
159 2.220131 7 N s 155 -2.168739 7 N s
132 -1.443936 6 N s 158 -1.426972 7 N pz
246 -1.306269 11 N s 103 -1.271619 5 C py
41 1.244978 2 N s 131 -1.182447 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262666D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.748486 6 N s 159 5.015938 7 N s
155 -4.119363 7 N s 132 -3.918772 6 N s
37 -2.271192 2 N s 158 -2.024570 7 N pz
131 -1.672187 6 N pz 192 1.564662 9 C s
99 -1.501121 5 C py 41 1.396121 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316086D+00
MO Center= -5.0D-02, 1.4D+00, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.479902 6 N s 155 1.413400 7 N s
159 -1.394319 7 N s 128 -1.320781 6 N s
192 -1.173763 9 C s 196 1.075680 9 C s
105 -1.008256 5 C s 219 0.817297 10 O s
165 -0.658256 7 N d 0 174 -0.608778 8 H s
Vector 228 Occ=0.000000D+00 E= 4.323267D+00
MO Center= 2.7D-01, 1.2D+00, -8.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.231345 6 N s 159 -2.773034 7 N s
192 -2.309197 9 C s 196 2.060123 9 C s
105 -2.031034 5 C s 155 2.007256 7 N s
219 1.840588 10 O s 174 -1.451683 8 H s
128 -1.241343 6 N s 246 1.152237 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363049D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.768967 5 C s 37 -4.449435 2 N s
155 2.272034 7 N s 159 -2.106180 7 N s
103 -1.867683 5 C py 128 -1.649629 6 N s
40 1.470463 2 N pz 246 -1.460542 11 N s
158 1.409850 7 N pz 131 1.163422 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412852D+00
MO Center= -2.7D-01, 9.8D-01, 7.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559895 6 N d -2 163 0.452521 7 N d -2
140 -0.426835 6 N d 2 137 0.422549 6 N d -1
42 0.394325 2 N px 141 -0.389855 6 N d -2
10 0.348926 1 O s 275 -0.333874 13 H s
47 0.325579 2 N d 0 101 0.293104 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459321D+00
MO Center= 8.2D-02, -3.2D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.581628 2 N py 256 0.584479 11 N d 0
102 0.565565 5 C px 67 0.544331 3 O pz
39 0.519137 2 N py 14 0.494389 1 O s
54 0.484053 2 N d 2 10 0.481361 1 O s
49 -0.478107 2 N d 2 38 -0.445528 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484242D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.660342 5 C s 41 0.652301 2 N s
45 0.552640 2 N d -2 50 -0.518989 2 N d -2
64 0.499358 3 O s 46 0.362188 2 N d -1
159 -0.362941 7 N s 40 -0.351680 2 N pz
136 0.326652 6 N d -2 167 0.318858 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.526822D+00
MO Center= -1.5D-01, 3.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.983591 5 C s 128 -4.786845 6 N s
103 1.830524 5 C py 155 1.808200 7 N s
246 -1.456992 11 N s 252 -1.240930 11 N py
130 1.092858 6 N py 37 -0.982805 2 N s
196 0.971549 9 C s 131 0.949728 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543153D+00
MO Center= -7.9D-02, 3.2D-01, -1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.460287 5 C s 128 -1.098643 6 N s
41 -0.568646 2 N s 246 -0.562505 11 N s
129 -0.546932 6 N px 138 -0.489843 6 N d 0
47 0.485959 2 N d 0 170 0.475688 7 N d 0
10 0.470657 1 O s 158 0.470824 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573134D+00
MO Center= -9.8D-02, -9.0D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.973732 5 C s 37 -2.109967 2 N s
246 -2.049600 11 N s 128 -1.992336 6 N s
105 1.643736 5 C s 14 -1.269476 1 O s
9 -1.073175 1 O pz 192 1.007366 9 C s
43 -0.998984 2 N py 250 -0.993045 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576566D+00
MO Center= -6.0D-02, 6.0D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.366803 5 C s 105 1.327928 5 C s
41 1.248376 2 N s 196 -1.188065 9 C s
68 -1.108929 3 O s 128 -1.084954 6 N s
37 -1.015098 2 N s 108 -0.912077 5 C pz
42 -0.796585 2 N px 44 0.769015 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605604D+00
MO Center= -6.2D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.431221 5 C s 128 -2.837919 6 N s
105 2.562960 5 C s 196 -2.241672 9 C s
155 2.220819 7 N s 68 -1.720198 3 O s
159 -1.657113 7 N s 108 -1.434804 5 C pz
37 -1.412780 2 N s 42 -1.369593 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625023D+00
MO Center= 3.4D-01, 4.9D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383569 6 N s 159 -2.937868 7 N s
155 2.672000 7 N s 246 -2.196453 11 N s
130 -1.588448 6 N py 134 1.529937 6 N py
135 -1.429398 6 N pz 131 1.350562 6 N pz
195 -1.259153 9 C pz 158 1.243251 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651081D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.965377 10 O px 212 -0.773712 10 O px
220 -0.694617 10 O px 101 -0.690935 5 C s
218 0.580403 10 O pz 214 -0.467820 10 O pz
43 0.443941 2 N py 222 -0.430009 10 O pz
52 0.407012 2 N d 0 224 0.399017 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676290D+00
MO Center= 3.3D-02, -1.2D-01, -3.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.636246 11 N s 101 -0.567009 5 C s
105 -0.545761 5 C s 108 0.537966 5 C pz
250 0.538642 11 N s 52 0.518950 2 N d 0
196 0.519071 9 C s 141 -0.507804 6 N d -2
114 -0.496301 5 C d -2 192 -0.491124 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691318D+00
MO Center= -2.9D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.194415 6 N s 159 -5.152681 7 N s
155 -2.075220 7 N s 37 -2.039647 2 N s
192 1.941952 9 C s 103 -1.582064 5 C py
130 -1.571770 6 N py 128 1.501730 6 N s
195 1.355198 9 C pz 162 -1.286935 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735314D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.014388 5 C s 216 0.777289 10 O px
105 0.647092 5 C s 37 -0.614832 2 N s
212 -0.607019 10 O px 132 -0.527059 6 N s
116 -0.519818 5 C d 0 259 -0.516793 11 N d -2
263 0.494277 11 N d 2 128 -0.485373 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770062D+00
MO Center= -4.2D-01, -5.9D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.132036 5 C s 105 1.316641 5 C s
246 -1.209367 11 N s 41 -1.060837 2 N s
159 1.006640 7 N s 132 -0.897010 6 N s
104 -0.857162 5 C pz 250 -0.716895 11 N s
44 0.685339 2 N pz 61 -0.622669 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806995D+00
MO Center= 1.5D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575156 7 N s 132 2.536983 6 N s
105 -2.249737 5 C s 128 -1.999403 6 N s
159 -1.939645 7 N s 192 -1.832650 9 C s
104 -1.434456 5 C pz 196 1.358999 9 C s
195 -1.270942 9 C pz 37 1.254640 2 N s
Vector 245 Occ=0.000000D+00 E= 4.830341D+00
MO Center= 4.2D-01, -1.9D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.676991 5 C s 41 -2.274865 2 N s
37 -1.950138 2 N s 128 -1.716504 6 N s
132 1.635907 6 N s 104 1.474431 5 C pz
40 1.317048 2 N pz 103 -1.148178 5 C py
155 1.138674 7 N s 260 1.029172 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882327D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.212132 5 C s 246 -1.539248 11 N s
41 -1.319642 2 N s 248 1.168982 11 N py
266 1.122690 12 H s 261 -0.984037 11 N d 0
196 0.953346 9 C s 37 -0.941562 2 N s
262 -0.865522 11 N d 1 249 -0.825144 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945319D+00
MO Center= -3.4D-01, 4.6D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.000925 2 N s 159 -1.874921 7 N s
128 -1.852898 6 N s 132 1.840116 6 N s
10 1.264250 1 O s 131 1.157518 6 N pz
104 -1.043321 5 C pz 39 0.954456 2 N py
103 0.941426 5 C py 100 -0.829397 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992582D+00
MO Center= -2.5D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.547101 6 N s 159 -3.481585 7 N s
155 2.120122 7 N s 246 2.099888 11 N s
158 1.927595 7 N pz 131 1.812873 6 N pz
130 -1.535750 6 N py 101 -1.510272 5 C s
128 -1.402644 6 N s 64 -1.305179 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997148D+00
MO Center= -2.5D-01, -8.6D-01, 7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.611276 6 N s 159 -1.138088 7 N s
10 -1.105713 1 O s 132 1.055547 6 N s
103 -0.979014 5 C py 118 0.968900 5 C d 2
155 -0.966131 7 N s 260 -0.958137 11 N d -1
249 -0.944042 11 N pz 130 -0.911026 6 N py
Vector 250 Occ=0.000000D+00 E= 5.085667D+00
MO Center= 6.6D-02, 2.6D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.455391 5 C pz 265 2.260047 12 H s
155 -2.183624 7 N s 250 2.095401 11 N s
41 -2.054595 2 N s 37 -1.941906 2 N s
248 1.666240 11 N py 105 -1.643367 5 C s
108 1.444957 5 C pz 246 1.443316 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138106D+00
MO Center= 4.7D-01, 4.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.480320 7 N s 132 -2.541598 6 N s
194 -1.711702 9 C py 157 -1.695045 7 N py
174 1.610461 8 H s 37 -1.461204 2 N s
206 -1.322294 9 C d -1 250 -1.279326 11 N s
245 1.262955 11 N pz 161 -1.238002 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212641D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.046739 3 O s 159 1.859650 7 N s
132 -1.680680 6 N s 68 -1.641052 3 O s
100 -1.114105 5 C pz 36 -1.083161 2 N pz
83 -1.019422 4 H s 61 0.899077 3 O px
265 -0.868593 12 H s 115 0.855113 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329528D+00
MO Center= -1.0D-02, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933798 9 C s 14 1.770459 1 O s
155 -1.635491 7 N s 10 -1.581559 1 O s
68 -1.582079 3 O s 101 1.117188 5 C s
174 1.113443 8 H s 196 1.052849 9 C s
64 1.043949 3 O s 37 -1.034283 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420652D+00
MO Center= 9.4D-02, 4.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911277 7 N s 265 2.771054 12 H s
174 -2.547396 8 H s 128 -2.432866 6 N s
250 2.411097 11 N s 249 1.540968 11 N pz
248 1.518492 11 N py 14 1.433681 1 O s
172 -1.437166 7 N d 2 103 1.414761 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559719D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.111167 7 N s 132 4.649689 6 N s
246 -4.667710 11 N s 68 2.230238 3 O s
196 1.754662 9 C s 161 1.705646 7 N py
192 1.603874 9 C s 14 -1.468442 1 O s
128 1.394027 6 N s 64 -1.309865 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597264D+00
MO Center= -2.2D-01, 8.0D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.097847 6 N s 246 -1.757156 11 N s
103 -1.495288 5 C py 159 -1.487406 7 N s
154 -1.067794 7 N pz 132 1.013435 6 N s
153 0.991718 7 N py 14 -0.983892 1 O s
127 -0.987427 6 N pz 130 -0.962180 6 N py
Vector 257 Occ=0.000000D+00 E= 5.767878D+00
MO Center= 6.3D-01, 2.3D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.320248 7 N s 132 5.185406 6 N s
219 -4.931778 10 O s 192 3.760090 9 C s
196 3.032729 9 C s 41 -2.259004 2 N s
105 -2.254285 5 C s 191 -2.212068 9 C pz
195 -1.925731 9 C pz 218 -1.692231 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823008D+00
MO Center= -7.8D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.460401 3 O pz 159 -1.411514 7 N s
132 1.321063 6 N s 219 1.244202 10 O s
68 1.203042 3 O s 34 -1.079302 2 N px
41 -1.028679 2 N s 36 0.935243 2 N pz
8 0.909110 1 O py 59 -0.859691 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858513D+00
MO Center= 2.3D-01, -4.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.608728 10 O s 192 -2.473495 9 C s
159 2.454061 7 N s 104 2.252117 5 C pz
132 -2.132829 6 N s 105 2.010487 5 C s
196 -1.899994 9 C s 37 -1.808175 2 N s
191 1.801230 9 C pz 246 1.692209 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411081D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854141 10 O d -2 228 0.561202 10 O d -1
231 -0.473655 10 O d 2 232 -0.456330 10 O d -2
233 -0.299994 10 O d -1 236 0.253698 10 O d 2
205 0.221220 9 C d -2 206 0.142485 9 C d -1
247 0.122301 11 N px 230 0.120953 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454439D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.834307 7 N s 10 0.699855 1 O s
40 0.693502 2 N pz 39 0.684535 2 N py
103 -0.670824 5 C py 72 0.602138 3 O d -2
38 -0.567626 2 N px 128 0.566474 6 N s
73 0.537700 3 O d -1 37 -0.513254 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467454D+00
MO Center= 8.3D-01, 6.5D-02, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.374310 9 C s 159 -1.265158 7 N s
101 1.230583 5 C s 132 1.104146 6 N s
41 -1.033700 2 N s 155 1.013759 7 N s
195 -0.995636 9 C pz 219 -0.964550 10 O s
105 -0.820051 5 C s 128 -0.794218 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478371D+00
MO Center= 2.1D-01, -1.1D+00, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.112686 5 C s 105 1.738908 5 C s
246 -1.392157 11 N s 196 -1.190082 9 C s
37 -1.164678 2 N s 195 1.136867 9 C pz
219 1.061944 10 O s 155 -0.782108 7 N s
250 -0.780461 11 N s 41 -0.748929 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505913D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.047374 11 N s 41 -0.849372 2 N s
155 0.762822 7 N s 159 -0.735542 7 N s
19 0.730996 1 O d -1 73 -0.705361 3 O d -1
10 -0.642378 1 O s 128 -0.601187 6 N s
246 0.537564 11 N s 108 0.528532 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524412D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.897064 5 C s 37 1.741275 2 N s
41 1.295355 2 N s 105 -1.180851 5 C s
196 0.780427 9 C s 39 0.762630 2 N py
104 -0.683966 5 C pz 132 0.666744 6 N s
14 -0.660814 1 O s 76 0.653042 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627179D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.590652 3 O s 159 -1.124543 7 N s
128 -0.996974 6 N s 65 0.967827 3 O px
68 0.965397 3 O s 246 0.884766 11 N s
103 0.836120 5 C py 40 -0.743396 2 N pz
83 -0.732051 4 H s 72 0.726908 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676676D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858341 10 O d 0 234 -0.661149 10 O d 0
230 -0.539532 10 O d 1 220 -0.494268 10 O px
10 0.477962 1 O s 207 -0.475968 9 C d 0
231 -0.426080 10 O d 2 235 0.415115 10 O d 1
159 -0.403998 7 N s 14 0.333546 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690836D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.784099 7 N s 10 1.716113 1 O s
41 1.454074 2 N s 39 1.366397 2 N py
14 1.173427 1 O s 101 -1.175443 5 C s
104 -1.116966 5 C pz 132 1.089003 6 N s
40 -1.076940 2 N pz 11 -1.065581 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765150D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.748368 3 O s 68 2.712384 3 O s
39 -1.638108 2 N py 159 -1.641785 7 N s
37 -1.560098 2 N s 14 -1.512364 1 O s
38 1.405532 2 N px 10 -1.232223 1 O s
65 1.235426 3 O px 83 -1.158487 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777196D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.211380 2 N s 10 -2.237692 1 O s
14 -1.907983 1 O s 43 -1.080898 2 N py
192 1.054144 9 C s 196 0.994800 9 C s
132 0.934344 6 N s 103 0.854049 5 C py
12 -0.837862 1 O py 275 0.825056 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853192D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.534698 9 C s 219 -2.563620 10 O s
132 2.310711 6 N s 159 -2.138514 7 N s
223 -1.696884 10 O s 222 -1.511931 10 O pz
196 1.197300 9 C s 250 -1.092572 11 N s
246 -1.052145 11 N s 230 0.884353 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898296D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299318 9 C d -1 221 1.066786 10 O py
228 -0.964339 10 O d -1 233 0.941972 10 O d -1
246 0.830752 11 N s 248 0.825826 11 N py
205 -0.630210 9 C d -2 192 -0.618865 9 C s
157 0.518508 7 N py 155 -0.505444 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990323D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481104 1 O s 68 -2.409595 3 O s
275 1.724176 13 H s 12 1.647312 1 O py
43 1.616064 2 N py 39 1.258100 2 N py
67 1.250280 3 O pz 159 1.195884 7 N s
38 -1.173565 2 N px 132 -1.101482 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033506D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.834386 2 N s 83 -1.660311 4 H s
67 1.554374 3 O pz 159 1.515817 7 N s
132 -1.191729 6 N s 68 -1.068327 3 O s
12 -0.960099 1 O py 64 0.834019 3 O s
275 -0.824528 13 H s 80 -0.765227 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352830D+01
MO Center= 9.2D-02, 1.3D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034563 5 C s 92 -1.838674 5 C s
101 -1.691929 5 C s 246 1.273536 11 N s
192 -1.184986 9 C s 37 1.050374 2 N s
184 0.980975 9 C s 183 -0.886609 9 C s
97 -0.873948 5 C s 219 0.860804 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372774D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055262 9 C s 183 -1.842675 9 C s
219 1.745692 10 O s 192 -1.243320 9 C s
196 1.104896 9 C s 188 -1.067566 9 C s
105 -1.019950 5 C s 93 -0.991817 5 C s
195 0.940120 9 C pz 92 0.888857 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498772D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424499 5 C s 147 -1.384754 7 N s
146 1.302899 7 N s 29 -1.288408 2 N s
28 1.209637 2 N s 120 -1.155750 6 N s
119 1.087985 6 N s 128 -0.891473 6 N s
250 -0.857035 11 N s 192 0.803559 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517123D+01
MO Center= -2.5D-01, 1.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.720510 2 N s 28 1.606312 2 N s
147 1.394545 7 N s 146 -1.304909 7 N s
192 -0.626973 9 C s 250 0.629630 11 N s
104 0.556449 5 C pz 41 -0.538454 2 N s
33 0.504170 2 N s 37 -0.481465 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520593D+01
MO Center= 3.1D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.378239 6 N s 238 -1.352170 11 N s
119 1.289223 6 N s 237 1.266770 11 N s
147 0.973721 7 N s 146 -0.910373 7 N s
128 -0.870224 6 N s 29 0.779091 2 N s
103 0.766443 5 C py 28 -0.726623 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528686D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.718533 11 N s 237 1.606024 11 N s
120 1.356362 6 N s 119 -1.265654 6 N s
246 -1.028456 11 N s 128 0.894034 6 N s
147 -0.671935 7 N s 195 0.641308 9 C pz
146 0.626724 7 N s 105 0.620728 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953005D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.207229 2 N s 2 1.795895 1 O s
1 -1.717893 1 O s 56 1.510320 3 O s
55 -1.444979 3 O s 14 -1.095588 1 O s
68 -0.836831 3 O s 10 0.695277 1 O s
64 0.538187 3 O s 108 -0.539116 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956592D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.783889 3 O s 55 1.705208 3 O s
2 1.516112 1 O s 1 -1.448985 1 O s
68 1.085246 3 O s 14 -0.888526 1 O s
64 -0.781418 3 O s 10 0.673770 1 O s
132 0.657657 6 N s 43 -0.641912 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967000D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339474 10 O s 210 2.234892 10 O s
195 -0.744408 9 C pz 219 -0.703026 10 O s
128 -0.533272 6 N s 223 -0.443894 10 O s
215 0.423698 10 O s 155 0.407033 7 N s
193 0.402090 9 C px 105 -0.392780 5 C s
center of mass
--------------
x = 0.06119460 y = -0.01721031 z = -0.13221243
moments of inertia (a.u.)
------------------
1722.594026963037 -130.220362300230 531.848922787629
-130.220362300230 1365.345650705072 504.555160161532
531.848922787629 504.555160161532 982.443094673353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.426047 -1.842146 -1.842146 3.258245
1 0 1 0 -0.496162 1.246218 1.246218 -2.988598
1 0 0 1 1.117256 3.799191 3.799191 -6.481126
2 2 0 0 -31.012991 -96.301498 -96.301498 161.590004
2 1 1 0 3.023678 -32.083863 -32.083863 67.191403
2 1 0 1 -6.757430 134.785332 134.785332 -276.328095
2 0 2 0 -10.263895 -187.639255 -187.639255 365.014615
2 0 1 1 -11.509308 126.824414 126.824414 -265.158136
2 0 0 2 -14.776158 -283.325679 -283.325679 551.875200
Line search:
step= 1.00 grad=-1.4D-06 hess= 7.3D-07 energy= -522.559431 mode=accept
new step= 1.00 predicted energy= -522.559431
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 21
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05121907 -2.14438282 1.24894091
2 N 7.0000 -0.50921717 -0.89052795 1.19322921
3 O 8.0000 -1.42790752 -0.45435918 2.05491610
4 H 1.0000 -1.08224973 -0.54670308 2.97308084
5 C 6.0000 -0.08715934 -0.13453661 0.20863451
6 N 7.0000 -0.41644281 1.24319386 0.20661784
7 N 7.0000 0.08094994 1.69835102 -0.83217084
8 H 1.0000 -0.02029896 2.69884031 -1.06970042
9 C 6.0000 0.84740415 0.66129132 -1.67289274
10 O 8.0000 1.40258960 0.86541784 -2.67397591
11 N 7.0000 0.64597115 -0.46718681 -0.86419671
12 H 1.0000 1.03480503 -1.38020014 -1.09389830
13 H 1.0000 -0.76606760 -2.73418084 1.58299743
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2228662247
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2582453479 -2.9885978257 -6.4811262456
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4496.3
Time prior to 1st pass: 4496.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594313517 -9.92D+02 1.66D-06 6.07D-08 4509.5
d= 0,ls=0.0,diis 2 -522.5594313108 4.09D-08 1.20D-06 4.10D-07 4523.0
Total DFT energy = -522.559431310829
One electron energy = -1615.676603393864
Coulomb energy = 688.996087798388
Exchange-Corr. energy = -65.101781940062
Nuclear repulsion energy = 469.222866224710
Numeric. integr. density = 65.999998453550
Total iterative time = 26.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962490D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029941 1 O s 41 -0.027390 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961771D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032667 2 N s 68 0.029829 3 O s
Vector 3 Occ=2.000000D+00 E=-1.954003D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495149D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557509 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487714D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485662D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031510 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480121D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075198D+01
MO Center= -8.7D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073575D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633355D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363021 2 N s 6 0.279525 1 O s
60 0.265946 3 O s 41 0.241392 2 N s
10 0.216725 1 O s 64 0.200332 3 O s
37 0.169889 2 N s 14 -0.157514 1 O s
68 -0.138669 3 O s 29 -0.130012 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568852D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330014 7 N s 124 0.310951 6 N s
128 0.177338 6 N s 155 0.174583 7 N s
188 0.134569 9 C s 97 0.130564 5 C s
242 0.126601 11 N s 246 0.125651 11 N s
147 -0.119543 7 N s 120 -0.112928 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495394D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377450 3 O s 6 0.367432 1 O s
64 -0.319686 3 O s 10 0.310258 1 O s
68 0.174397 3 O s 14 -0.162412 1 O s
56 0.130290 3 O s 2 -0.126675 1 O s
35 -0.108690 2 N py 43 -0.104074 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487182D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456629 10 O s 219 0.316102 10 O s
188 0.261508 9 C s 211 -0.158697 10 O s
124 -0.118748 6 N s 218 0.103220 10 O pz
184 -0.099241 9 C s 210 -0.099292 10 O s
191 -0.090877 9 C pz 187 -0.086062 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402744D+00
MO Center= 3.1D-01, -5.5D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380084 11 N s 246 0.252710 11 N s
97 0.239587 5 C s 151 -0.198717 7 N s
238 -0.139223 11 N s 6 -0.115792 1 O s
124 -0.109200 6 N s 10 -0.099588 1 O s
215 -0.098628 10 O s 93 -0.089513 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320333D+00
MO Center= -2.1D-01, -4.6D-01, 5.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252142 2 N s 97 0.214642 5 C s
242 -0.212223 11 N s 37 0.209197 2 N s
60 -0.197344 3 O s 246 -0.179711 11 N s
64 -0.173224 3 O s 6 -0.168522 1 O s
41 -0.148187 2 N s 10 -0.136395 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214161D+00
MO Center= -7.7D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309094 7 N s 124 -0.266712 6 N s
155 0.268017 7 N s 128 -0.255006 6 N s
33 0.186818 2 N s 37 0.142145 2 N s
196 0.134459 9 C s 99 -0.130760 5 C py
41 -0.122492 2 N s 6 -0.120346 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110174D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361394 7 N s 132 -0.287009 6 N s
188 -0.219724 9 C s 196 -0.206576 9 C s
244 -0.153822 11 N py 242 0.150830 11 N s
105 0.143350 5 C s 154 0.142887 7 N pz
126 0.133467 6 N py 192 -0.129484 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085790D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235273 5 C s 33 -0.176344 2 N s
63 0.168736 3 O pz 37 -0.141065 2 N s
245 0.140642 11 N pz 60 0.135814 3 O s
64 0.126774 3 O s 101 0.117087 5 C s
36 -0.114727 2 N pz 59 0.113841 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061910D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241417 1 O py 35 -0.179990 2 N py
4 0.161644 1 O py 12 0.142690 1 O py
63 0.139926 3 O pz 34 0.137202 2 N px
31 -0.117823 2 N py 275 -0.117882 13 H s
153 -0.108256 7 N py 274 -0.106837 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024114D+00
MO Center= -4.3D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194972 5 C pz 245 -0.194988 11 N pz
63 0.156237 3 O pz 188 0.152126 9 C s
34 0.148835 2 N px 96 0.132744 5 C pz
243 0.132651 11 N px 241 -0.131489 11 N pz
59 0.105142 3 O pz 36 -0.101919 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.808210D-01
MO Center= -2.0D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184783 7 N py 36 0.170736 2 N pz
99 0.167731 5 C py 127 0.165428 6 N pz
128 0.137041 6 N s 126 -0.135581 6 N py
174 0.132418 8 H s 149 0.128161 7 N py
154 -0.120437 7 N pz 32 0.115543 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529760D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158260 2 N py 98 0.151824 5 C px
125 0.135082 6 N px 36 0.133172 2 N pz
154 0.124761 7 N pz 61 0.118659 3 O px
31 0.103446 2 N py 40 0.097510 2 N pz
94 0.097882 5 C px 129 0.096548 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425722D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258440 11 N py 153 0.198076 7 N py
190 -0.189082 9 C py 265 -0.187519 12 H s
240 0.175944 11 N py 159 0.143908 7 N s
149 0.132286 7 N py 264 -0.131868 12 H s
186 -0.128985 9 C py 248 0.114020 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122316D-01
MO Center= -1.9D-01, 2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183594 7 N px 61 -0.147292 3 O px
64 0.140140 3 O s 125 0.129407 6 N px
36 -0.128446 2 N pz 156 0.126776 7 N px
148 0.118601 7 N px 127 0.109008 6 N pz
189 0.105667 9 C px 35 -0.104784 2 N py
Vector 25 Occ=2.000000D+00 E=-8.817373D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274572 1 O px 10 0.268375 1 O s
11 0.197626 1 O px 6 0.195182 1 O s
3 0.190325 1 O px 63 -0.177080 3 O pz
64 0.174138 3 O s 37 -0.149705 2 N s
60 0.142659 3 O s 275 -0.132914 13 H s
Vector 26 Occ=2.000000D+00 E=-8.550624D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433065 10 O s 215 0.294630 10 O s
218 -0.286887 10 O pz 188 -0.222933 9 C s
214 -0.207564 10 O pz 192 -0.184377 9 C s
216 0.168950 10 O px 191 0.163115 9 C pz
222 -0.148874 10 O pz 212 0.121816 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197253D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185925 10 O px 189 0.179030 9 C px
125 -0.161633 6 N px 243 0.160547 11 N px
152 -0.151116 7 N px 220 0.141519 10 O px
212 0.125250 10 O px 247 0.124547 11 N px
185 0.120949 9 C px 129 -0.119412 6 N px
Vector 28 Occ=2.000000D+00 E=-8.012301D-01
MO Center= -4.7D-01, -7.2D-01, 8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.221962 3 O px 9 0.212148 1 O pz
64 0.202637 3 O s 13 0.180123 1 O pz
65 -0.158914 3 O px 57 -0.153828 3 O px
5 0.145619 1 O pz 10 -0.139600 1 O s
34 0.129896 2 N px 60 0.114288 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933518D-01
MO Center= -1.7D-01, 8.8D-01, -8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372390 6 N s 124 0.215814 6 N s
126 0.180340 6 N py 127 0.167834 6 N pz
217 0.165647 10 O py 125 -0.152040 6 N px
101 -0.149316 5 C s 155 -0.141250 7 N s
130 0.129128 6 N py 221 0.123889 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751104D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274091 1 O pz 13 0.242146 1 O pz
5 0.187749 1 O pz 243 -0.147878 11 N px
98 -0.144385 5 C px 7 0.125685 1 O px
216 0.118274 10 O px 247 -0.111142 11 N px
102 -0.110154 5 C px 152 0.104031 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677599D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362681 3 O py 66 0.314291 3 O py
58 0.249493 3 O py 7 -0.144371 1 O px
105 -0.136406 5 C s 132 -0.134476 6 N s
128 -0.125327 6 N s 101 -0.123913 5 C s
159 0.120294 7 N s 11 -0.115805 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039774D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.355092 10 O py 221 0.286744 10 O py
213 0.244197 10 O py 128 -0.165686 6 N s
159 -0.162725 7 N s 41 0.146930 2 N s
216 -0.117863 10 O px 127 -0.116035 6 N pz
154 0.110582 7 N pz 153 0.092457 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803793D-01
MO Center= 7.4D-02, -5.4D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194285 11 N px 34 0.183678 2 N px
247 -0.170752 11 N px 9 -0.166549 1 O pz
13 -0.162912 1 O pz 38 0.162781 2 N px
216 0.150294 10 O px 239 -0.128869 11 N px
245 -0.125669 11 N pz 36 0.124041 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650780D-01
MO Center= -1.2D-01, 6.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240484 6 N px 125 0.235907 6 N px
156 -0.231885 7 N px 152 -0.221244 7 N px
34 -0.178630 2 N px 38 -0.169464 2 N px
121 0.155418 6 N px 148 -0.144326 7 N px
131 0.140132 6 N pz 158 -0.140137 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087403D-01
MO Center= -6.6D-02, 2.2D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415360 5 C px 98 0.304716 5 C px
129 -0.276486 6 N px 104 0.264319 5 C pz
125 -0.211574 6 N px 94 0.193037 5 C px
100 0.186203 5 C pz 156 0.180748 7 N px
38 -0.177503 2 N px 40 -0.177358 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677935D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493445 9 C px 189 0.326631 9 C px
195 0.288462 9 C pz 247 -0.261769 11 N px
220 -0.248111 10 O px 102 0.223414 5 C px
216 -0.210139 10 O px 185 0.208565 9 C px
191 0.191769 9 C pz 243 -0.168944 11 N px
Vector 37 Occ=0.000000D+00 E=-3.490044D-01
MO Center= -6.2D-01, -9.2D-01, 1.6D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369810 2 N s 68 -0.736131 3 O s
37 0.625690 2 N s 64 -0.509817 3 O s
132 -0.448620 6 N s 84 0.408745 4 H s
10 -0.320092 1 O s 14 -0.317082 1 O s
60 -0.240266 3 O s 65 -0.237272 3 O px
Vector 38 Occ=0.000000D+00 E=-3.424123D-01
MO Center= -3.9D-01, -9.0D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.592213 6 N s 14 0.546079 1 O s
276 -0.461733 13 H s 10 0.449702 1 O s
68 -0.438919 3 O s 246 0.380780 11 N s
159 0.354650 7 N s 128 -0.310854 6 N s
103 0.289414 5 C py 43 0.284414 2 N py
Vector 39 Occ=0.000000D+00 E=-3.235862D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.850364 6 N s 196 -0.666451 9 C s
41 0.657368 2 N s 155 0.568867 7 N s
37 0.497980 2 N s 192 -0.495566 9 C s
246 0.493520 11 N s 266 -0.413435 12 H s
162 -0.407577 7 N pz 14 -0.364711 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086409D-01
MO Center= -4.6D-01, -4.2D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.154576 2 N s 37 0.889346 2 N s
105 -0.770435 5 C s 159 -0.744016 7 N s
175 0.490506 8 H s 33 0.358779 2 N s
84 -0.356605 4 H s 155 -0.347563 7 N s
250 -0.316521 11 N s 276 -0.314112 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897444D-01
MO Center= -9.8D-03, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.673771 2 N s 175 -0.643703 8 H s
105 0.523167 5 C s 159 0.497306 7 N s
132 -0.480430 6 N s 84 -0.429978 4 H s
155 0.368698 7 N s 176 -0.355676 8 H s
267 0.339108 12 H s 37 0.319267 2 N s
Vector 42 Occ=0.000000D+00 E=-2.851035D-01
MO Center= 7.2D-02, -5.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723131 5 C s 276 -0.581467 13 H s
196 0.549567 9 C s 266 -0.530700 12 H s
192 -0.508445 9 C s 108 0.376910 5 C pz
223 -0.376860 10 O s 41 0.368737 2 N s
101 -0.313418 5 C s 135 -0.312466 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581759D-01
MO Center= -3.7D-01, -1.1D+00, 5.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312792 6 N s 196 -0.980481 9 C s
159 -0.829278 7 N s 84 0.676402 4 H s
276 -0.589427 13 H s 266 0.557875 12 H s
68 -0.476963 3 O s 250 -0.475097 11 N s
14 0.467677 1 O s 106 0.457079 5 C px
Vector 44 Occ=0.000000D+00 E=-2.429611D-01
MO Center= 1.9D-01, 2.0D-01, -7.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.676250 9 C s 105 -0.866639 5 C s
192 0.848461 9 C s 132 -0.786301 6 N s
108 0.628614 5 C pz 162 0.498567 7 N pz
253 0.483813 11 N pz 250 0.450842 11 N s
199 0.421106 9 C pz 106 0.370435 5 C px
Vector 45 Occ=0.000000D+00 E=-2.385800D-01
MO Center= 2.2D-01, 5.3D-01, 7.3D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.126798 9 C s 105 -0.966851 5 C s
192 0.833540 9 C s 68 -0.820170 3 O s
14 0.779880 1 O s 84 0.716632 4 H s
107 -0.639847 5 C py 276 -0.642351 13 H s
108 -0.473174 5 C pz 44 0.459874 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309979D-01
MO Center= 5.0D-01, 3.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.467555 5 C pz 41 -1.252333 2 N s
106 -0.961164 5 C px 199 0.640899 9 C pz
276 -0.641751 13 H s 107 -0.620561 5 C py
196 0.591547 9 C s 159 -0.586528 7 N s
223 0.544667 10 O s 14 0.490398 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134228D-01
MO Center= 1.5D-02, -1.8D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.102328 2 N s 132 -1.975407 6 N s
107 1.761774 5 C py 159 1.296282 7 N s
14 -1.147711 1 O s 101 0.980491 5 C s
196 -0.879460 9 C s 108 -0.728976 5 C pz
42 0.444973 2 N px 267 -0.424620 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924942D-01
MO Center= 4.3D-02, 6.3D-01, 8.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.411933 6 N s 159 -6.081225 7 N s
162 -1.913178 7 N pz 135 -1.761991 6 N pz
105 1.656720 5 C s 107 -1.364413 5 C py
161 1.267884 7 N py 41 1.142213 2 N s
196 -1.024292 9 C s 252 0.972189 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899067D-01
MO Center= -3.7D-01, 1.6D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.632901 7 N s 132 3.459042 6 N s
160 1.097234 7 N px 135 -1.038968 6 N pz
162 -0.947789 7 N pz 107 -0.901239 5 C py
134 0.896402 6 N py 253 -0.881210 11 N pz
133 0.830970 6 N px 106 -0.698708 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800107D-01
MO Center= -1.3D-01, -5.2D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.401440 6 N s 159 -2.342029 7 N s
162 -1.140007 7 N pz 196 -1.114625 9 C s
41 0.969505 2 N s 105 0.929202 5 C s
42 -0.901598 2 N px 276 0.865919 13 H s
251 0.805201 11 N px 14 -0.758028 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718187D-01
MO Center= 2.5D-01, 6.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.821798 5 C pz 159 -2.459702 7 N s
250 1.918312 11 N s 132 1.494782 6 N s
68 1.430020 3 O s 134 1.334069 6 N py
84 -1.310133 4 H s 41 -1.116064 2 N s
162 -1.047010 7 N pz 199 -0.940374 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606755D-01
MO Center= 1.8D-01, -6.6D-01, 4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.181318 9 C s 159 -1.792089 7 N s
108 1.581170 5 C pz 101 -1.401569 5 C s
198 -1.397616 9 C py 276 1.278468 13 H s
132 1.234542 6 N s 199 0.980380 9 C pz
14 -0.951137 1 O s 161 0.850203 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568617D-01
MO Center= 8.7D-01, -6.3D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.969438 2 N s 252 -1.954051 11 N py
132 1.293074 6 N s 198 1.161326 9 C py
196 -1.147293 9 C s 14 -1.045997 1 O s
108 -1.030303 5 C pz 107 1.006675 5 C py
42 -0.993277 2 N px 68 -0.985261 3 O s
Vector 54 Occ=0.000000D+00 E=-1.529024D-01
MO Center= -2.1D-01, 2.9D-01, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.782075 5 C pz 41 -3.191409 2 N s
196 3.189563 9 C s 106 -2.874458 5 C px
159 -2.822279 7 N s 135 -1.507827 6 N pz
198 1.267225 9 C py 267 1.216709 12 H s
132 1.154717 6 N s 250 1.027522 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480877D-01
MO Center= -6.0D-01, -2.1D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.774353 7 N s 41 4.347348 2 N s
132 -4.097680 6 N s 68 -2.631330 3 O s
44 2.135513 2 N pz 162 1.866874 7 N pz
135 1.424603 6 N pz 108 -1.393095 5 C pz
14 -1.345056 1 O s 85 -1.324664 4 H s
Vector 56 Occ=0.000000D+00 E=-1.291096D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.257703 6 N s 105 2.091471 5 C s
107 1.832332 5 C py 44 1.335745 2 N pz
134 -1.235376 6 N py 159 -1.216233 7 N s
161 1.211924 7 N py 252 -1.099579 11 N py
199 -0.961750 9 C pz 276 -0.942719 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255390D-01
MO Center= -4.4D-02, -9.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.400208 6 N s 159 -3.315973 7 N s
105 -2.857916 5 C s 161 1.855178 7 N py
107 1.828356 5 C py 176 -1.687287 8 H s
43 1.565715 2 N py 250 1.568079 11 N s
41 1.539371 2 N s 162 -1.431247 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152187D-01
MO Center= 5.4D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.154897 9 C s 267 -2.566752 12 H s
68 1.827387 3 O s 42 1.737166 2 N px
132 1.446971 6 N s 252 -1.333875 11 N py
159 -1.260266 7 N s 41 -1.238556 2 N s
15 -0.985946 1 O px 199 0.973014 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.134739D-01
MO Center= -6.7D-01, 3.8D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.655657 11 N s 43 -2.396486 2 N py
14 -2.250040 1 O s 107 1.890539 5 C py
267 1.798305 12 H s 176 -1.689482 8 H s
160 1.364278 7 N px 42 1.318190 2 N px
105 -1.280025 5 C s 161 1.282430 7 N py
Vector 60 Occ=0.000000D+00 E=-1.091072D-01
MO Center= 2.8D-01, 5.5D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.934326 9 C s 108 6.588476 5 C pz
105 -6.395319 5 C s 199 4.397662 9 C pz
132 4.141195 6 N s 41 -4.090610 2 N s
159 -3.749185 7 N s 106 -3.241635 5 C px
107 -2.140035 5 C py 198 -2.106152 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021585D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.553729 5 C s 159 6.831020 7 N s
132 -6.182171 6 N s 196 -6.154946 9 C s
108 -4.047136 5 C pz 199 -3.579954 9 C pz
176 -2.368147 8 H s 106 2.266953 5 C px
107 1.864081 5 C py 135 1.755627 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011339D-01
MO Center= -2.7D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.759965 9 C s 43 4.140985 2 N py
107 -4.137050 5 C py 14 3.239882 1 O s
41 -3.051077 2 N s 267 -2.556745 12 H s
132 -2.442491 6 N s 134 2.044086 6 N py
42 -1.997717 2 N px 108 2.000870 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.225631D-02
MO Center= -3.3D-01, -9.1D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.042294 5 C s 196 -7.261359 9 C s
159 -4.571138 7 N s 132 3.505657 6 N s
135 -3.201132 6 N pz 250 -2.660975 11 N s
107 2.529352 5 C py 199 -2.324429 9 C pz
160 2.259511 7 N px 176 1.981611 8 H s
Vector 64 Occ=0.000000D+00 E=-8.438543D-02
MO Center= -1.3D-01, -7.9D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.963341 9 C s 108 6.677187 5 C pz
41 -5.812258 2 N s 105 -5.148754 5 C s
107 -5.084708 5 C py 44 -3.192269 2 N pz
159 -3.189949 7 N s 68 3.038018 3 O s
250 -3.044910 11 N s 199 2.983424 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.097541D-02
MO Center= 1.0D-01, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.804071 5 C px 68 -2.917460 3 O s
14 2.806910 1 O s 132 -2.520563 6 N s
42 -2.445615 2 N px 43 2.153222 2 N py
133 -2.117501 6 N px 251 -2.032684 11 N px
108 1.613897 5 C pz 69 -1.201075 3 O px
Vector 66 Occ=0.000000D+00 E=-6.472933D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.405209 7 N s 105 -5.167111 5 C s
41 4.860139 2 N s 43 -3.587829 2 N py
276 -2.153628 13 H s 44 -1.982224 2 N pz
134 -1.892923 6 N py 14 -1.823676 1 O s
16 -1.794768 1 O py 198 -1.781011 9 C py
Vector 67 Occ=0.000000D+00 E=-5.441303D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.056848 7 N s 105 -7.918733 5 C s
132 -6.776057 6 N s 41 5.100597 2 N s
107 -3.698098 5 C py 250 3.581573 11 N s
43 2.957222 2 N py 162 2.755833 7 N pz
101 -2.470326 5 C s 135 2.155825 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.245399D-02
MO Center= -1.5D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.128283 9 C s 250 -5.357065 11 N s
41 -4.569633 2 N s 132 -4.312956 6 N s
159 2.532615 7 N s 108 2.451530 5 C pz
106 -2.072403 5 C px 267 -2.073723 12 H s
101 2.054721 5 C s 199 2.014601 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.865639D-02
MO Center= -7.1D-02, -8.5D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.008910 9 C s 107 2.689524 5 C py
42 2.581142 2 N px 105 -2.449285 5 C s
253 2.368841 11 N pz 159 2.326493 7 N s
132 -2.293246 6 N s 15 -1.994987 1 O px
250 -1.982474 11 N s 43 -1.960831 2 N py
Vector 70 Occ=0.000000D+00 E=-3.889282D-02
MO Center= -5.4D-02, -6.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.008365 2 N px 276 -2.876087 13 H s
15 -2.522098 1 O px 161 -2.430418 7 N py
267 2.423578 12 H s 198 2.179824 9 C py
43 -2.076480 2 N py 132 -2.006896 6 N s
105 -1.920981 5 C s 106 -1.739426 5 C px
Vector 71 Occ=0.000000D+00 E=-3.682475D-02
MO Center= 3.3D-01, -1.1D-01, -7.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.035838 5 C s 196 -13.581242 9 C s
159 8.208072 7 N s 41 -7.074327 2 N s
108 -5.339078 5 C pz 253 -5.359307 11 N pz
251 3.388250 11 N px 198 3.321989 9 C py
199 -3.190954 9 C pz 134 -3.165860 6 N py
Vector 72 Occ=0.000000D+00 E=-2.957259D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.628043 7 N s 132 9.070270 6 N s
250 6.361912 11 N s 41 -6.168318 2 N s
44 5.085558 2 N pz 14 3.611644 1 O s
135 -3.474495 6 N pz 105 2.568746 5 C s
43 2.491623 2 N py 106 -2.024022 5 C px
Vector 73 Occ=0.000000D+00 E=-2.056281D-02
MO Center= 1.2D-01, 1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.383555 2 N s 105 -5.780496 5 C s
107 5.455045 5 C py 132 -5.345642 6 N s
108 -5.134439 5 C pz 252 -4.415489 11 N py
198 4.141570 9 C py 159 -3.512041 7 N s
44 -3.488921 2 N pz 266 -2.850357 12 H s
Vector 74 Occ=0.000000D+00 E=-1.558434D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.181286 2 N s 250 -9.586969 11 N s
108 -8.958344 5 C pz 196 -7.902188 9 C s
132 -6.504374 6 N s 105 6.154566 5 C s
159 6.013358 7 N s 106 5.434150 5 C px
135 4.475574 6 N pz 162 3.583904 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.404559D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.519090 11 N s 132 -9.908694 6 N s
108 6.774286 5 C pz 105 -6.401221 5 C s
162 5.266032 7 N pz 196 4.815374 9 C s
198 4.320622 9 C py 161 -3.889154 7 N py
159 3.834451 7 N s 41 -3.739937 2 N s
Vector 76 Occ=0.000000D+00 E= 1.177859D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.703531 2 N py 107 -8.157477 5 C py
14 7.999574 1 O s 159 7.312947 7 N s
42 -6.574631 2 N px 68 -6.539804 3 O s
250 -5.020749 11 N s 44 4.451936 2 N pz
106 3.883490 5 C px 196 3.372331 9 C s
Vector 77 Occ=0.000000D+00 E= 1.750771D-02
MO Center= -1.9D-01, 3.3D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.194329 2 N s 132 -10.107602 6 N s
107 5.410846 5 C py 196 -5.036668 9 C s
105 4.575205 5 C s 84 -4.243871 4 H s
159 4.077291 7 N s 71 3.777768 3 O pz
133 -2.001500 6 N px 134 1.969080 6 N py
Vector 78 Occ=0.000000D+00 E= 2.990464D-02
MO Center= -9.9D-02, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.743348 6 N s 196 22.223085 9 C s
159 -21.773991 7 N s 41 -16.831389 2 N s
108 16.677327 5 C pz 105 -16.007227 5 C s
107 -7.834574 5 C py 135 -7.427592 6 N pz
106 -6.318844 5 C px 250 4.944360 11 N s
Vector 79 Occ=0.000000D+00 E= 3.628543D-02
MO Center= 7.8D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.030032 7 N s 132 7.429962 6 N s
106 -3.647401 5 C px 197 2.616904 9 C px
41 -2.217253 2 N s 224 -2.191506 10 O px
199 2.105340 9 C pz 162 -2.079085 7 N pz
42 1.814431 2 N px 68 1.747197 3 O s
Vector 80 Occ=0.000000D+00 E= 4.140780D-02
MO Center= 8.6D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.378047 6 N py 43 4.984799 2 N py
266 4.678189 12 H s 252 4.434569 11 N py
250 -3.212723 11 N s 107 -3.161127 5 C py
14 2.941885 1 O s 105 2.781896 5 C s
192 -2.445504 9 C s 161 -2.396552 7 N py
Vector 81 Occ=0.000000D+00 E= 5.632083D-02
MO Center= 3.0D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.053381 7 N s 132 30.145676 6 N s
41 22.537412 2 N s 108 -9.343895 5 C pz
196 -9.018764 9 C s 135 -8.883988 6 N pz
162 -8.354436 7 N pz 14 -7.996914 1 O s
68 -6.188039 3 O s 44 5.871240 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.523240D-02
MO Center= 6.5D-01, 9.6D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.309101 2 N s 223 -7.665972 10 O s
134 4.952738 6 N py 196 -4.849840 9 C s
162 -4.746413 7 N pz 105 4.721698 5 C s
43 4.426589 2 N py 68 -3.833317 3 O s
160 3.512565 7 N px 108 -3.422121 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.279120D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.957843 7 N s 132 -18.816862 6 N s
161 -14.107297 7 N py 250 -10.570460 11 N s
252 -8.534123 11 N py 43 6.414765 2 N py
162 5.134531 7 N pz 44 -4.946704 2 N pz
175 4.881303 8 H s 107 -4.530286 5 C py
Vector 84 Occ=0.000000D+00 E= 8.803807D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.145738 7 N s 132 41.795661 6 N s
105 -22.951899 5 C s 196 21.519391 9 C s
135 -12.320768 6 N pz 162 -11.629977 7 N pz
199 10.433141 9 C pz 108 8.473693 5 C pz
134 7.836184 6 N py 160 6.963032 7 N px
Vector 85 Occ=0.000000D+00 E= 8.916324D-02
MO Center= 5.2D-01, 2.2D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.302766 7 N s 196 25.525633 9 C s
105 -25.044198 5 C s 132 -20.460556 6 N s
108 13.428943 5 C pz 14 -11.037003 1 O s
135 10.459544 6 N pz 134 -9.560481 6 N py
42 8.857218 2 N px 162 8.837363 7 N pz
Vector 86 Occ=0.000000D+00 E= 9.406316D-02
MO Center= 5.6D-01, 6.7D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.785955 7 N s 252 -6.200712 11 N py
105 5.592250 5 C s 266 -4.885238 12 H s
198 -4.262153 9 C py 196 -4.091561 9 C s
132 -3.473693 6 N s 107 3.362628 5 C py
14 3.026012 1 O s 250 -2.992115 11 N s
Vector 87 Occ=0.000000D+00 E= 1.142460D-01
MO Center= 2.1D-01, 3.0D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.757701 7 N s 132 -9.513215 6 N s
68 -4.916441 3 O s 135 3.004187 6 N pz
196 -2.913242 9 C s 162 2.668904 7 N pz
105 2.594432 5 C s 44 2.524924 2 N pz
134 -1.945704 6 N py 14 1.810148 1 O s
Vector 88 Occ=0.000000D+00 E= 1.197059D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.331658 2 N s 159 20.106501 7 N s
132 -19.578427 6 N s 68 -15.290869 3 O s
196 -15.251140 9 C s 14 -14.106610 1 O s
108 -11.039157 5 C pz 105 9.054132 5 C s
44 8.103918 2 N pz 107 7.369497 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538033D-01
MO Center= 4.8D-02, -2.0D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.966358 1 O s 159 -10.048953 7 N s
196 9.067909 9 C s 68 -8.401193 3 O s
132 7.279769 6 N s 43 6.869492 2 N py
105 -6.425399 5 C s 223 -6.406936 10 O s
42 -4.707705 2 N px 108 4.666260 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716449D-01
MO Center= -3.2D-01, -9.0D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.860258 7 N s 132 -38.475114 6 N s
68 -15.278660 3 O s 135 12.696878 6 N pz
196 -12.134967 9 C s 14 11.192454 1 O s
105 9.356795 5 C s 162 8.871737 7 N pz
43 8.600010 2 N py 108 -6.316002 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057504D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.609809 7 N s 132 11.999576 6 N s
14 -6.203621 1 O s 43 -5.778544 2 N py
68 5.408688 3 O s 42 4.375288 2 N px
135 -4.088899 6 N pz 276 -3.464457 13 H s
162 -3.243900 7 N pz 84 3.017486 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157406D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.374356 7 N s 41 12.065830 2 N s
132 -11.378259 6 N s 14 -6.799170 1 O s
196 -6.580176 9 C s 43 -6.502806 2 N py
108 -5.672548 5 C pz 135 5.577963 6 N pz
44 5.077039 2 N pz 134 -5.088626 6 N py
Vector 93 Occ=0.000000D+00 E= 2.422413D-01
MO Center= -1.2D-01, -2.8D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.779298 6 N s 159 -17.301313 7 N s
68 11.442148 3 O s 14 -8.180234 1 O s
41 -7.199864 2 N s 42 6.967180 2 N px
196 6.776005 9 C s 105 -6.439530 5 C s
43 -6.178831 2 N py 108 6.103204 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501125D-01
MO Center= 8.2D-02, -7.3D-01, -7.6D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.377787 11 N s 105 -7.193059 5 C s
14 6.115876 1 O s 252 -5.847214 11 N py
196 5.572387 9 C s 266 -5.574532 12 H s
253 4.857345 11 N pz 103 4.822442 5 C py
159 -4.840560 7 N s 43 4.361022 2 N py
Vector 95 Occ=0.000000D+00 E= 2.690135D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.063640 6 N s 159 -10.831525 7 N s
250 8.062791 11 N s 14 5.882358 1 O s
135 -5.894095 6 N pz 41 -4.887005 2 N s
42 -4.883579 2 N px 175 -4.408962 8 H s
44 4.019851 2 N pz 162 -3.821624 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.735159D-01
MO Center= 4.2D-01, 2.0D-01, -8.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.293625 6 N s 196 2.763310 9 C s
276 -2.769220 13 H s 84 -2.645903 4 H s
175 -2.598346 8 H s 108 2.583406 5 C pz
101 2.521311 5 C s 253 2.428715 11 N pz
161 2.411638 7 N py 42 -2.334524 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760456D-01
MO Center= -1.1D-01, 6.5D-02, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.893937 3 O s 250 -4.023978 11 N s
14 -3.580987 1 O s 42 2.944121 2 N px
43 -2.947965 2 N py 101 2.886572 5 C s
266 2.324176 12 H s 159 -2.284013 7 N s
196 2.125233 9 C s 16 -1.396481 1 O py
Vector 98 Occ=0.000000D+00 E= 2.859301D-01
MO Center= 3.9D-01, 4.6D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.295622 11 N s 161 -7.569886 7 N py
175 7.385321 8 H s 266 -6.410634 12 H s
105 -6.033533 5 C s 159 -5.872784 7 N s
14 -3.763103 1 O s 104 3.604517 5 C pz
108 3.523941 5 C pz 246 3.388911 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001107D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.530368 1 O s 43 4.897517 2 N py
42 -4.837949 2 N px 68 -4.789217 3 O s
105 4.490728 5 C s 196 -3.755249 9 C s
44 2.631522 2 N pz 175 -2.595028 8 H s
106 2.163667 5 C px 161 2.146358 7 N py
Vector 100 Occ=0.000000D+00 E= 3.171934D-01
MO Center= 1.6D-01, 9.0D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.676488 2 N s 101 -6.113503 5 C s
104 -5.530931 5 C pz 266 -4.639803 12 H s
159 -4.221663 7 N s 108 -4.119874 5 C pz
252 -4.089257 11 N py 37 3.850648 2 N s
192 3.733693 9 C s 251 3.474309 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293456D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.570059 7 N s 105 -8.255766 5 C s
132 -6.069224 6 N s 196 5.540588 9 C s
135 4.921573 6 N pz 250 -4.436899 11 N s
134 -3.587634 6 N py 107 -3.407906 5 C py
198 -2.890419 9 C py 128 2.409433 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393775D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.529878 2 N s 162 1.441105 7 N pz
159 1.338940 7 N s 134 -0.997442 6 N py
160 0.968392 7 N px 266 -0.932247 12 H s
252 -0.862944 11 N py 84 -0.830178 4 H s
128 0.692828 6 N s 101 -0.648314 5 C s
Vector 103 Occ=0.000000D+00 E= 3.548552D-01
MO Center= 3.4D-02, 8.1D-02, -3.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.398994 5 C s 250 6.722100 11 N s
159 -6.559956 7 N s 194 5.407623 9 C py
132 3.553985 6 N s 103 -3.136922 5 C py
68 -3.096480 3 O s 249 -2.933573 11 N pz
108 2.863568 5 C pz 37 -2.825673 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664701D-01
MO Center= -2.1D-01, -2.9D-01, 6.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.755450 1 O s 43 5.651390 2 N py
250 5.550753 11 N s 41 -4.827493 2 N s
132 -3.421783 6 N s 195 -3.323748 9 C pz
105 -3.127796 5 C s 107 -3.105604 5 C py
159 3.012802 7 N s 252 2.904387 11 N py
Vector 105 Occ=0.000000D+00 E= 3.751907D-01
MO Center= 4.2D-03, 1.9D-01, -7.6D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.900499 2 N s 196 -8.062178 9 C s
14 -6.845798 1 O s 68 -6.580946 3 O s
104 5.469883 5 C pz 105 5.003041 5 C s
192 4.632301 9 C s 108 -3.973044 5 C pz
102 -3.280574 5 C px 43 -3.125136 2 N py
Vector 106 Occ=0.000000D+00 E= 3.810893D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.664271 5 C s 105 5.230778 5 C s
68 -4.076461 3 O s 103 -3.850819 5 C py
250 -3.621389 11 N s 44 3.166875 2 N pz
107 -2.960474 5 C py 162 2.895847 7 N pz
128 2.766050 6 N s 253 -2.759404 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.162349D-01
MO Center= 7.7D-02, -7.0D-02, -2.0D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.101222 5 C s 196 -13.137908 9 C s
101 11.034521 5 C s 108 -9.709890 5 C pz
250 -7.727197 11 N s 132 -7.267440 6 N s
44 5.894109 2 N pz 223 5.770814 10 O s
14 5.322175 1 O s 106 5.093406 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205447D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.564854 2 N s 250 -3.101176 11 N s
104 -2.660370 5 C pz 252 -2.592465 11 N py
161 -2.501008 7 N py 175 2.175845 8 H s
155 2.161698 7 N s 160 2.108885 7 N px
105 -1.962454 5 C s 128 -1.946525 6 N s
Vector 109 Occ=0.000000D+00 E= 4.345483D-01
MO Center= -1.1D-01, 2.5D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.762045 2 N s 252 -7.180028 11 N py
161 -6.587579 7 N py 159 -5.728724 7 N s
134 5.649605 6 N py 101 5.567585 5 C s
175 5.105785 8 H s 250 -4.942849 11 N s
128 -4.835776 6 N s 68 -4.774410 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494301D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.912459 2 N py 159 -4.626721 7 N s
41 4.473025 2 N s 135 -3.744907 6 N pz
101 -3.241277 5 C s 42 -3.178284 2 N px
134 2.851574 6 N py 132 2.829553 6 N s
68 -2.811677 3 O s 192 -2.595540 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593316D-01
MO Center= -1.7D-01, 9.9D-03, 7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.327408 9 C s 223 -6.266441 10 O s
192 5.878840 9 C s 43 -4.411215 2 N py
105 -4.320287 5 C s 68 4.121974 3 O s
101 4.043584 5 C s 132 -3.991222 6 N s
108 3.794398 5 C pz 195 -3.651587 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810439D-01
MO Center= 3.3D-01, -3.9D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.083017 9 C s 196 6.388832 9 C s
223 -6.333460 10 O s 250 -6.083759 11 N s
101 5.729331 5 C s 103 3.660222 5 C py
252 -3.644986 11 N py 219 -3.534699 10 O s
248 -3.043531 11 N py 195 -2.932323 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852883D-01
MO Center= -6.2D-02, 3.2D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.652973 2 N px 10 -1.376605 1 O s
250 -1.371813 11 N s 253 1.164238 11 N pz
156 1.143367 7 N px 129 -1.129411 6 N px
132 -1.103137 6 N s 105 1.065081 5 C s
134 1.065482 6 N py 161 -1.068484 7 N py
Vector 114 Occ=0.000000D+00 E= 4.920976D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.450304 6 N s 159 -20.120409 7 N s
41 -12.033864 2 N s 196 8.440006 9 C s
135 -8.266772 6 N pz 108 5.813879 5 C pz
103 -5.667570 5 C py 162 -5.116936 7 N pz
105 -4.045914 5 C s 133 3.931185 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089402D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.223612 7 N s 132 -11.972696 6 N s
105 7.769922 5 C s 41 -4.943372 2 N s
196 -4.933851 9 C s 101 4.790736 5 C s
135 3.426797 6 N pz 161 -3.308918 7 N py
128 -3.226967 6 N s 68 -2.999402 3 O s
Vector 116 Occ=0.000000D+00 E= 5.196500D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.034041 6 N s 159 -17.552654 7 N s
223 -7.499985 10 O s 162 -5.977986 7 N pz
135 -5.244100 6 N pz 250 5.005038 11 N s
105 -4.787666 5 C s 195 -4.799588 9 C pz
134 4.238031 6 N py 41 4.063259 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329190D-01
MO Center= 3.7D-01, 5.9D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.408072 7 N s 132 -11.064810 6 N s
192 -8.339214 9 C s 41 -7.383002 2 N s
196 -7.191630 9 C s 250 6.892582 11 N s
105 4.105021 5 C s 161 -3.962198 7 N py
157 -3.865013 7 N py 195 -3.171229 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499359D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.934251 7 N s 132 -5.089912 6 N s
196 -2.372741 9 C s 192 -2.244070 9 C s
223 1.658173 10 O s 162 1.615731 7 N pz
135 1.579740 6 N pz 134 -1.349029 6 N py
102 -1.294178 5 C px 41 -1.169801 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633049D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.975369 7 N s 132 -3.398524 6 N s
196 -2.296883 9 C s 194 -2.148533 9 C py
248 1.581608 11 N py 101 -1.414508 5 C s
249 1.416190 11 N pz 67 1.395210 3 O pz
108 -1.381461 5 C pz 156 1.355895 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906502D-01
MO Center= 5.3D-02, -1.9D-02, 8.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.660853 7 N s 132 -11.903182 6 N s
41 -9.187573 2 N s 250 5.779157 11 N s
155 -5.488020 7 N s 162 3.838124 7 N pz
246 -3.443731 11 N s 68 3.312266 3 O s
108 3.212369 5 C pz 130 3.207641 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978534D-01
MO Center= -7.1D-01, -6.3D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.321307 7 N s 37 3.071952 2 N s
196 2.559772 9 C s 132 2.479486 6 N s
101 -2.187217 5 C s 68 2.082187 3 O s
108 1.702974 5 C pz 103 1.583669 5 C py
71 1.530924 3 O pz 106 -1.514825 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267564D-01
MO Center= 9.5D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.441722 6 N s 159 -5.924251 7 N s
43 5.685495 2 N py 104 -5.320182 5 C pz
105 -4.973665 5 C s 14 4.925595 1 O s
196 4.807969 9 C s 250 -4.483709 11 N s
101 -3.921278 5 C s 252 -3.626306 11 N py
Vector 123 Occ=0.000000D+00 E= 6.418975D-01
MO Center= 7.0D-02, 2.4D-01, 2.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.471434 6 N s 161 -4.843369 7 N py
250 -4.764507 11 N s 155 -4.262106 7 N s
252 -4.207638 11 N py 175 3.619113 8 H s
266 -3.075142 12 H s 68 -2.786170 3 O s
64 -2.737632 3 O s 103 -2.489280 5 C py
Vector 124 Occ=0.000000D+00 E= 6.491368D-01
MO Center= -1.4D-01, 1.7D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.714856 6 N s 159 -19.308774 7 N s
196 10.222963 9 C s 105 -8.726116 5 C s
192 6.191105 9 C s 246 -5.012774 11 N s
103 -4.503599 5 C py 108 4.375845 5 C pz
162 -4.270422 7 N pz 135 -4.105325 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805630D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.014898 2 N s 132 -4.368842 6 N s
68 3.928912 3 O s 103 3.228090 5 C py
107 3.236748 5 C py 38 2.727094 2 N px
67 -2.605143 3 O pz 14 -2.493206 1 O s
11 -2.377437 1 O px 192 -2.368905 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901619D-01
MO Center= 4.7D-01, 7.6D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.502682 11 N s 196 3.450402 9 C s
195 3.306245 9 C pz 155 -3.045939 7 N s
105 -2.578128 5 C s 14 -2.498856 1 O s
252 -2.510419 11 N py 192 2.386443 9 C s
246 -2.368952 11 N s 132 2.338691 6 N s
Vector 127 Occ=0.000000D+00 E= 6.968550D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.694678 1 O s 41 -5.664383 2 N s
132 4.751433 6 N s 195 -4.720302 9 C pz
223 -4.436372 10 O s 43 4.088559 2 N py
103 -3.919144 5 C py 101 -3.712388 5 C s
39 3.638831 2 N py 107 -3.487498 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022811D-01
MO Center= 6.9D-02, -5.1D-01, 4.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.814413 5 C s 246 -6.721780 11 N s
159 5.802758 7 N s 196 5.259734 9 C s
105 -3.854294 5 C s 132 -3.639254 6 N s
41 -3.564490 2 N s 108 2.774004 5 C pz
40 2.678492 2 N pz 175 -2.178509 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170369D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.217049 7 N s 132 -12.391760 6 N s
196 -9.111586 9 C s 161 -6.970198 7 N py
105 6.380687 5 C s 101 5.974727 5 C s
250 -4.967128 11 N s 41 4.910108 2 N s
108 -4.875085 5 C pz 37 -4.304546 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284590D-01
MO Center= -1.0D+00, -1.1D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.823911 6 N s 41 5.185913 2 N s
159 -5.168582 7 N s 108 -5.113137 5 C pz
196 -4.675638 9 C s 192 -3.522748 9 C s
250 -3.512091 11 N s 68 -3.326802 3 O s
106 3.282213 5 C px 103 -3.049268 5 C py
Vector 131 Occ=0.000000D+00 E= 7.425441D-01
MO Center= -7.0D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.245156 1 O s 196 -5.657291 9 C s
68 -4.719956 3 O s 192 -4.382310 9 C s
105 3.762192 5 C s 39 3.587563 2 N py
43 3.502962 2 N py 132 -3.062677 6 N s
108 -3.025141 5 C pz 250 2.971961 11 N s
Vector 132 Occ=0.000000D+00 E= 7.707572D-01
MO Center= -3.6D-01, -2.4D-01, 7.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.725295 7 N s 132 -11.270858 6 N s
101 6.554695 5 C s 135 5.665670 6 N pz
134 -4.394960 6 N py 162 3.701869 7 N pz
68 -3.309274 3 O s 38 -3.154974 2 N px
246 -2.925204 11 N s 196 2.524282 9 C s
Vector 133 Occ=0.000000D+00 E= 7.863007D-01
MO Center= 1.8D-01, -6.6D-02, -1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.217711 6 N s 159 -11.661833 7 N s
192 5.146836 9 C s 101 -4.631396 5 C s
68 4.318658 3 O s 14 -4.222686 1 O s
135 -3.556724 6 N pz 43 -3.036393 2 N py
38 2.640767 2 N px 162 -2.549772 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.965932D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.220955 6 N s 159 -10.471630 7 N s
101 6.274465 5 C s 246 -5.001222 11 N s
44 4.639738 2 N pz 68 -4.429310 3 O s
161 4.364728 7 N py 43 -2.884785 2 N py
42 -2.766924 2 N px 155 2.767322 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125470D-01
MO Center= 8.7D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.259993 3 O s 132 3.572375 6 N s
159 -3.280078 7 N s 42 2.682441 2 N px
41 -2.254299 2 N s 44 -1.984172 2 N pz
192 1.938418 9 C s 220 1.929875 10 O px
106 -1.739905 5 C px 250 -1.500891 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154794D-01
MO Center= 1.4D-01, -9.6D-02, 3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.875600 1 O s 37 -5.510074 2 N s
132 5.016395 6 N s 159 -4.738059 7 N s
41 -4.629582 2 N s 43 2.517185 2 N py
10 2.324703 1 O s 192 -2.331176 9 C s
101 2.305812 5 C s 39 2.212446 2 N py
Vector 137 Occ=0.000000D+00 E= 8.233919D-01
MO Center= 1.2D+00, 6.0D-01, -2.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.232116 9 C s 105 8.570427 5 C s
196 -7.059394 9 C s 159 6.378225 7 N s
223 -6.061419 10 O s 132 -5.906063 6 N s
219 -5.137792 10 O s 199 -4.500074 9 C pz
104 -4.409657 5 C pz 108 -4.414503 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446711D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.107255 5 C s 246 -3.573330 11 N s
196 -3.136022 9 C s 101 3.011647 5 C s
198 2.788660 9 C py 103 -2.388987 5 C py
192 2.179611 9 C s 108 -2.103167 5 C pz
132 -2.088545 6 N s 221 1.928682 10 O py
Vector 139 Occ=0.000000D+00 E= 8.606090D-01
MO Center= 1.9D-01, 5.7D-01, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.328945 7 N s 132 -2.144888 6 N s
105 -2.039617 5 C s 196 1.872457 9 C s
14 -1.708672 1 O s 37 1.537605 2 N s
134 -1.381433 6 N py 135 1.285235 6 N pz
43 -1.200564 2 N py 102 -1.129054 5 C px
Vector 140 Occ=0.000000D+00 E= 9.005302D-01
MO Center= 1.0D-01, 7.3D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.823980 6 N s 159 -12.466378 7 N s
105 -6.798074 5 C s 196 6.473236 9 C s
155 6.411633 7 N s 128 -6.021795 6 N s
103 5.837220 5 C py 250 5.693349 11 N s
41 -4.946916 2 N s 108 4.724201 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084779D-01
MO Center= -1.7D-01, -4.6D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.218451 7 N s 132 9.491104 6 N s
101 5.930881 5 C s 68 4.017369 3 O s
246 -3.827139 11 N s 135 -3.119851 6 N pz
37 -2.989006 2 N s 162 -2.217238 7 N pz
67 -2.144601 3 O pz 43 -2.043370 2 N py
Vector 142 Occ=0.000000D+00 E= 9.349899D-01
MO Center= -1.8D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.493738 5 C s 192 -5.925155 9 C s
104 -5.324906 5 C pz 249 -5.205583 11 N pz
128 -4.958640 6 N s 196 3.860511 9 C s
155 3.697965 7 N s 195 -3.551604 9 C pz
37 3.418636 2 N s 247 3.306165 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588643D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.643907 7 N s 37 -5.719532 2 N s
104 5.349650 5 C pz 132 -5.014689 6 N s
246 4.673476 11 N s 250 4.406490 11 N s
196 -4.276093 9 C s 105 3.759437 5 C s
192 -3.142407 9 C s 41 -3.110642 2 N s
Vector 144 Occ=0.000000D+00 E= 9.885117D-01
MO Center= -1.8D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.721670 7 N s 132 -5.693232 6 N s
192 -4.562528 9 C s 101 4.290358 5 C s
246 4.178995 11 N s 128 -3.081022 6 N s
250 2.834128 11 N s 155 2.303613 7 N s
37 -2.281467 2 N s 276 -2.050605 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004942D+00
MO Center= -1.0D-02, -2.4D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.391224 9 C s 101 8.220268 5 C s
159 7.138419 7 N s 132 -6.404042 6 N s
249 -5.887946 11 N pz 128 3.476049 6 N s
103 -3.421289 5 C py 41 -3.146884 2 N s
105 3.058972 5 C s 68 2.725205 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021772D+00
MO Center= 1.1D-01, 2.8D-01, -3.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.829410 7 N s 132 -6.145150 6 N s
128 5.960775 6 N s 194 -4.410783 9 C py
158 -4.359792 7 N pz 161 -4.189201 7 N py
156 2.908895 7 N px 192 -2.903641 9 C s
155 -2.879521 7 N s 252 -2.890335 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036474D+00
MO Center= 1.9D-01, 1.5D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.336711 7 N s 192 -2.761954 9 C s
175 -2.012964 8 H s 101 1.930140 5 C s
132 -1.922243 6 N s 252 1.761520 11 N py
266 1.748544 12 H s 42 -1.552955 2 N px
158 -1.534564 7 N pz 44 1.503582 2 N pz
Vector 148 Occ=0.000000D+00 E= 1.053800D+00
MO Center= 2.2D-01, 7.4D-01, -7.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.290469 6 N s 158 -5.430260 7 N pz
41 -4.027660 2 N s 192 -4.028617 9 C s
156 3.486786 7 N px 159 3.134678 7 N s
266 3.043931 12 H s 68 3.004417 3 O s
194 -2.916669 9 C py 252 2.726413 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074486D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.065847 11 N s 250 6.094540 11 N s
194 4.728603 9 C py 266 -3.953387 12 H s
101 3.103796 5 C s 192 -2.801857 9 C s
253 -2.763193 11 N pz 175 2.641248 8 H s
41 -2.443214 2 N s 37 -2.305587 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083442D+00
MO Center= 6.8D-02, 1.1D-01, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.240413 5 C s 159 4.746042 7 N s
155 3.746985 7 N s 128 -3.418516 6 N s
246 -3.405016 11 N s 250 -3.065962 11 N s
132 -3.000076 6 N s 249 -2.528789 11 N pz
158 2.466996 7 N pz 175 -2.473626 8 H s
Vector 151 Occ=0.000000D+00 E= 1.130052D+00
MO Center= -2.1D-01, -3.2D-01, 5.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.827104 9 C s 41 4.042284 2 N s
248 -3.970741 11 N py 68 -3.419973 3 O s
103 3.387010 5 C py 155 3.392805 7 N s
249 2.936115 11 N pz 39 -2.766984 2 N py
194 -2.773758 9 C py 101 -2.490289 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169624D+00
MO Center= 2.2D-01, 5.3D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.338848 6 N s 41 -5.273205 2 N s
159 -4.965093 7 N s 14 4.744163 1 O s
101 3.884384 5 C s 175 -3.589288 8 H s
103 -3.119927 5 C py 43 2.796361 2 N py
249 -2.757134 11 N pz 219 -2.731749 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179712D+00
MO Center= 1.7D-01, 5.8D-01, -4.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.290985 2 N s 132 2.363857 6 N s
68 -1.748095 3 O s 14 -1.592173 1 O s
159 -1.583062 7 N s 44 1.570551 2 N pz
175 -1.286799 8 H s 249 -1.246278 11 N pz
219 -1.232997 10 O s 266 -1.219917 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232054D+00
MO Center= -4.0D-01, -1.4D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.422035 3 O s 41 -7.181436 2 N s
132 4.674716 6 N s 159 -3.633997 7 N s
64 -3.172082 3 O s 42 3.154846 2 N px
248 -3.015309 11 N py 250 -2.983248 11 N s
194 -2.665482 9 C py 44 -2.408312 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242413D+00
MO Center= -6.4D-02, -4.3D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.812969 2 N s 14 -9.190615 1 O s
68 -3.739366 3 O s 10 3.478642 1 O s
132 -3.424269 6 N s 159 3.145985 7 N s
43 -2.996836 2 N py 108 -2.798056 5 C pz
196 -2.518474 9 C s 64 2.484352 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266647D+00
MO Center= 2.8D-01, 4.3D-01, -6.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.499800 2 N s 14 -3.643766 1 O s
157 -3.285165 7 N py 192 -3.281049 9 C s
159 3.260998 7 N s 161 -3.196816 7 N py
196 -3.093938 9 C s 250 -3.079075 11 N s
132 -2.972735 6 N s 10 2.725408 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278860D+00
MO Center= -3.8D-02, -3.1D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.618276 1 O s 192 -7.231845 9 C s
43 6.777487 2 N py 68 -5.836164 3 O s
41 -5.669617 2 N s 101 -4.950175 5 C s
155 4.105411 7 N s 42 -4.048425 2 N px
157 -3.452655 7 N py 248 3.404801 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308699D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.843771 9 C s 159 5.757481 7 N s
105 4.919101 5 C s 132 -4.716988 6 N s
175 -3.678219 8 H s 157 3.395475 7 N py
161 3.300768 7 N py 103 2.974065 5 C py
135 2.978186 6 N pz 246 2.969665 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316786D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.061090 9 C s 68 -4.604810 3 O s
246 -4.238819 11 N s 41 3.788553 2 N s
37 3.627835 2 N s 248 -3.127780 11 N py
219 -2.976445 10 O s 250 -2.201970 11 N s
252 -1.898982 11 N py 43 1.674697 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324767D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.352012 2 N s 68 -7.337941 3 O s
192 4.224015 9 C s 132 -4.185263 6 N s
159 3.671607 7 N s 219 -3.328669 10 O s
104 -2.897439 5 C pz 64 2.520545 3 O s
108 -2.505319 5 C pz 252 -2.321925 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358777D+00
MO Center= 1.2D-01, 1.3D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.893659 2 N s 101 -7.417661 5 C s
192 6.894684 9 C s 104 -5.743254 5 C pz
103 5.185345 5 C py 219 -5.151433 10 O s
40 -4.636112 2 N pz 41 3.592410 2 N s
105 -3.376589 5 C s 195 -2.839378 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366264D+00
MO Center= -1.4D-01, -5.2D-01, 4.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.418445 2 N s 104 -8.221017 5 C pz
101 -8.121711 5 C s 68 5.493145 3 O s
105 -4.969987 5 C s 39 4.945106 2 N py
102 4.416263 5 C px 196 4.265851 9 C s
159 -3.808492 7 N s 40 -3.781634 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393380D+00
MO Center= 3.3D-01, 9.4D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.724261 6 N s 68 7.371374 3 O s
14 -6.837124 1 O s 219 -6.704724 10 O s
159 -6.428206 7 N s 195 -5.845237 9 C pz
43 -5.614944 2 N py 192 5.168456 9 C s
223 -4.583402 10 O s 128 -4.534692 6 N s
Vector 164 Occ=0.000000D+00 E= 1.395200D+00
MO Center= 3.3D-03, 8.6D-02, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.234019 5 C s 128 -5.681911 6 N s
14 3.924889 1 O s 68 -3.688112 3 O s
192 2.989631 9 C s 246 -2.990408 11 N s
158 2.947606 7 N pz 248 -2.962246 11 N py
266 -2.902148 12 H s 252 -2.860150 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444559D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.381990 5 C s 246 -5.690103 11 N s
103 -4.677140 5 C py 40 3.650408 2 N pz
249 -3.577752 11 N pz 37 -3.338737 2 N s
38 -3.157525 2 N px 250 -3.137453 11 N s
102 2.729916 5 C px 104 -2.486682 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476495D+00
MO Center= -2.6D-01, -4.1D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.396916 5 C s 128 -7.541173 6 N s
37 -5.569143 2 N s 155 3.990800 7 N s
41 -2.872869 2 N s 132 -2.783668 6 N s
131 2.750365 6 N pz 40 2.063384 2 N pz
252 -2.022932 11 N py 161 -1.953603 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504049D+00
MO Center= 3.6D-01, 6.1D-01, -8.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.556093 6 N s 101 -5.554306 5 C s
155 -4.359803 7 N s 105 -3.412518 5 C s
196 3.201577 9 C s 246 -3.019875 11 N s
37 2.992893 2 N s 132 2.606370 6 N s
219 -2.526298 10 O s 41 -2.512641 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542318D+00
MO Center= 1.8D-01, -2.3D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.140990 5 C s 37 6.750895 2 N s
41 5.644637 2 N s 265 -4.266232 12 H s
246 4.170161 11 N s 250 -3.782178 11 N s
155 3.702095 7 N s 159 -3.454236 7 N s
195 3.248938 9 C pz 248 -3.228563 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603789D+00
MO Center= -1.1D-01, 1.3D-01, 1.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.318350 5 C s 246 -7.980713 11 N s
192 6.785788 9 C s 132 -5.195053 6 N s
159 4.721558 7 N s 128 -4.635894 6 N s
103 3.284321 5 C py 248 -3.218098 11 N py
130 3.146521 6 N py 250 -2.842878 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620427D+00
MO Center= -3.4D-01, -3.7D-01, 6.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.102110 6 N s 128 5.777691 6 N s
246 -4.871113 11 N s 103 -4.764291 5 C py
159 -4.673413 7 N s 192 3.113173 9 C s
37 -2.805566 2 N s 130 -2.799409 6 N py
195 2.668625 9 C pz 155 -2.366958 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628319D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.557954 7 N s 192 -10.898901 9 C s
246 10.158219 11 N s 128 -7.483062 6 N s
195 -6.531306 9 C pz 132 -5.443577 6 N s
103 4.988957 5 C py 250 4.588669 11 N s
193 3.811823 9 C px 101 -3.758556 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659362D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.709414 11 N s 159 6.951001 7 N s
132 -6.667152 6 N s 192 -4.348001 9 C s
155 -4.142595 7 N s 101 -3.579377 5 C s
105 -3.179282 5 C s 161 -2.942959 7 N py
265 -2.686929 12 H s 162 2.485316 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694950D+00
MO Center= -2.7D-01, 3.1D-01, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.327110 7 N s 132 -15.375098 6 N s
155 -12.114694 7 N s 128 11.010608 6 N s
246 5.604275 11 N s 196 -5.562607 9 C s
135 5.432269 6 N pz 131 -4.986725 6 N pz
158 -4.499902 7 N pz 162 4.223168 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738377D+00
MO Center= -1.7D-01, 6.0D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.636651 11 N s 174 4.152123 8 H s
195 -3.222958 9 C pz 157 -3.163606 7 N py
155 -3.115867 7 N s 161 -3.104574 7 N py
132 2.975682 6 N s 101 -2.867729 5 C s
196 -2.725081 9 C s 192 -2.668268 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762216D+00
MO Center= 2.5D-02, -3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.029942 2 N s 101 -2.560319 5 C s
250 -2.076889 11 N s 192 2.036557 9 C s
64 -1.899242 3 O s 104 -1.789225 5 C pz
44 -1.595874 2 N pz 39 1.479357 2 N py
10 -1.417455 1 O s 196 1.378780 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786241D+00
MO Center= 5.8D-01, 3.0D-02, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.993510 13 H s 10 2.854439 1 O s
192 -2.351491 9 C s 101 2.142498 5 C s
37 -2.074789 2 N s 155 1.740411 7 N s
11 -1.658346 1 O px 207 -1.558510 9 C d 0
128 -1.292941 6 N s 196 -1.264769 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805464D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.444911 7 N s 128 6.372665 6 N s
155 -5.257680 7 N s 132 -4.523798 6 N s
275 3.570818 13 H s 131 -3.100703 6 N pz
37 -3.017799 2 N s 68 -3.006915 3 O s
64 2.792962 3 O s 104 2.640245 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866117D+00
MO Center= -1.0D-02, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.678504 6 N s 41 -4.410936 2 N s
250 4.136310 11 N s 83 3.985227 4 H s
64 -3.950785 3 O s 159 -3.701027 7 N s
108 3.614268 5 C pz 174 3.508085 8 H s
195 -3.517134 9 C pz 219 -3.516431 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907837D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.261491 5 C s 250 -5.019599 11 N s
37 -4.470911 2 N s 159 4.204644 7 N s
265 -4.170138 12 H s 105 3.686944 5 C s
10 3.627612 1 O s 103 -3.500795 5 C py
40 2.837415 2 N pz 275 -2.718943 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950153D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.280027 6 N s 83 3.917388 4 H s
275 3.681830 13 H s 10 -3.535536 1 O s
101 3.339778 5 C s 64 -3.252211 3 O s
155 2.271749 7 N s 67 -2.094684 3 O pz
104 -2.064982 5 C pz 265 -2.017694 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007098D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.994970 1 O s 39 5.569902 2 N py
37 -3.756393 2 N s 41 3.539450 2 N s
12 3.095300 1 O py 38 -2.703534 2 N px
103 -2.707939 5 C py 128 2.450617 6 N s
159 2.271481 7 N s 64 -2.041872 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047206D+00
MO Center= -1.0D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.399286 3 O s 41 6.850273 2 N s
37 -6.745018 2 N s 38 3.832013 2 N px
40 -3.723822 2 N pz 65 3.422447 3 O px
246 2.611227 11 N s 103 2.575758 5 C py
196 -2.478110 9 C s 39 -2.357290 2 N py
Vector 183 Occ=0.000000D+00 E= 2.146002D+00
MO Center= -2.9D-01, -1.0D+00, 8.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.913592 2 N s 37 -4.061828 2 N s
68 -3.286484 3 O s 196 -3.026000 9 C s
108 -2.698845 5 C pz 159 -2.346198 7 N s
12 2.267792 1 O py 10 2.184462 1 O s
83 2.104557 4 H s 132 2.083196 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170294D+00
MO Center= 3.8D-01, 4.3D-01, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.039994 2 N s 132 -1.804698 6 N s
206 -1.807269 9 C d -1 249 1.602442 11 N pz
14 -1.586441 1 O s 107 1.589635 5 C py
115 -1.580974 5 C d -1 174 -1.564344 8 H s
221 -1.564810 10 O py 196 -1.406323 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210792D+00
MO Center= -9.9D-02, -4.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.496075 6 N s 159 -2.926177 7 N s
196 2.396299 9 C s 10 2.081931 1 O s
105 -1.932192 5 C s 246 -1.816824 11 N s
64 -1.754642 3 O s 118 1.751668 5 C d 2
103 -1.618374 5 C py 116 1.566148 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280154D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.777223 10 O s 192 9.421454 9 C s
195 -5.000565 9 C pz 159 -4.787330 7 N s
222 -4.676057 10 O pz 223 -4.652971 10 O s
132 4.106694 6 N s 104 -3.486229 5 C pz
128 -3.183107 6 N s 155 2.959455 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322622D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061353 1 O s 43 2.871283 2 N py
192 -2.550949 9 C s 68 -2.099054 3 O s
219 1.707739 10 O s 67 1.428422 3 O pz
44 1.392886 2 N pz 107 -1.361758 5 C py
41 -1.331361 2 N s 12 1.196533 1 O py
Vector 188 Occ=0.000000D+00 E= 2.391000D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.415847 9 C px 41 1.092249 2 N s
14 -1.076201 1 O s 192 1.061387 9 C s
43 -0.960217 2 N py 185 -0.943138 9 C px
276 -0.854423 13 H s 42 0.755828 2 N px
191 0.726996 9 C pz 68 0.694748 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442358D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.159183 2 N s 68 -3.497433 3 O s
14 -2.926971 1 O s 37 1.897509 2 N s
101 -1.882187 5 C s 83 1.848490 4 H s
108 -1.777525 5 C pz 44 1.707508 2 N pz
107 1.614544 5 C py 275 1.599153 13 H s
Vector 190 Occ=0.000000D+00 E= 2.481997D+00
MO Center= -6.4D-02, -2.2D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.024971 3 O s 42 1.906459 2 N px
14 -1.720847 1 O s 43 -1.422475 2 N py
159 1.412587 7 N s 132 -1.272265 6 N s
98 1.133608 5 C px 250 -1.077615 11 N s
265 -1.007401 12 H s 155 -0.781771 7 N s
Vector 191 Occ=0.000000D+00 E= 2.601657D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.604268 7 N s 265 4.414646 12 H s
132 4.263027 6 N s 248 4.174272 11 N py
105 -3.815667 5 C s 101 -3.749984 5 C s
174 -3.768166 8 H s 157 3.517760 7 N py
250 2.826554 11 N s 196 2.108161 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776163D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.546920 7 N s 132 -7.518680 6 N s
250 6.677042 11 N s 192 -6.063159 9 C s
246 4.952808 11 N s 174 4.527075 8 H s
41 -4.346240 2 N s 157 -4.271168 7 N py
248 3.433306 11 N py 101 -3.052354 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832483D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.761388 6 N s 159 -0.759035 7 N s
250 -0.758659 11 N s 128 0.736254 6 N s
41 0.678798 2 N s 200 -0.669733 9 C d -2
275 -0.510325 13 H s 109 0.498212 5 C d -2
195 0.448054 9 C pz 113 -0.422245 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858394D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.640000 11 N s 132 -1.179553 6 N s
192 -1.081061 9 C s 159 1.062406 7 N s
64 1.012427 3 O s 103 0.883302 5 C py
41 0.846851 2 N s 38 0.680265 2 N px
10 -0.664696 1 O s 102 -0.645189 5 C px
Vector 195 Occ=0.000000D+00 E= 2.876513D+00
MO Center= 5.5D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.927075 11 N s 246 -3.034406 11 N s
159 -2.895031 7 N s 192 2.651292 9 C s
128 -2.439197 6 N s 132 2.367461 6 N s
155 2.373261 7 N s 105 -2.339881 5 C s
219 -2.070375 10 O s 196 1.890027 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912210D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.225190 7 N s 101 1.104063 5 C s
132 -0.927108 6 N s 192 -0.904935 9 C s
250 -0.673131 11 N s 135 0.637499 6 N pz
105 0.596852 5 C s 37 -0.586237 2 N s
200 -0.555892 9 C d -2 219 0.553217 10 O s
Vector 197 Occ=0.000000D+00 E= 2.942511D+00
MO Center= 3.2D-01, -1.2D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.417041 5 C s 128 -2.759592 6 N s
37 -2.298996 2 N s 41 2.224433 2 N s
155 2.049336 7 N s 246 -2.006464 11 N s
132 -1.532366 6 N s 190 -1.429404 9 C py
250 1.405658 11 N s 223 -1.349464 10 O s
Vector 198 Occ=0.000000D+00 E= 3.003897D+00
MO Center= 3.4D-01, 5.2D-01, -8.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.284069 7 N s 128 4.136028 6 N s
103 -2.783307 5 C py 37 -1.953394 2 N s
130 -1.784777 6 N py 249 -1.686693 11 N pz
250 -1.683005 11 N s 99 -1.648869 5 C py
190 1.546277 9 C py 41 1.491388 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009080D+00
MO Center= 4.6D-01, 4.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.695152 7 N s 128 -2.092152 6 N s
103 1.315918 5 C py 190 -1.099856 9 C py
37 1.030966 2 N s 249 1.035677 11 N pz
41 -1.020195 2 N s 130 0.978213 6 N py
250 0.888833 11 N s 99 0.843126 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083403D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.865870 7 N s 250 -2.075697 11 N s
101 1.975958 5 C s 157 -1.703707 7 N py
206 -1.576068 9 C d -1 194 -1.557407 9 C py
132 -1.436236 6 N s 161 -1.319332 7 N py
198 -1.183085 9 C py 174 1.094718 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119212D+00
MO Center= 4.4D-01, 1.1D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.044089 9 C s 128 2.832846 6 N s
132 2.769711 6 N s 37 -2.286511 2 N s
103 -2.216615 5 C py 265 2.206599 12 H s
248 2.005754 11 N py 159 -1.856427 7 N s
99 -1.795909 5 C py 250 1.478621 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133924D+00
MO Center= 1.9D-01, 6.9D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.463431 5 C s 159 -3.467546 7 N s
192 -3.316319 9 C s 249 -3.198758 11 N pz
104 -2.343171 5 C pz 132 2.276430 6 N s
41 -2.178412 2 N s 196 1.816978 9 C s
246 -1.794324 11 N s 247 1.757422 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183278D+00
MO Center= 2.0D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.888159 7 N px 148 -0.732939 7 N px
159 -0.715481 7 N s 154 0.587524 7 N pz
132 0.568287 6 N s 14 -0.515198 1 O s
177 0.498564 8 H px 125 0.486634 6 N px
250 0.479345 11 N s 129 -0.474497 6 N px
Vector 204 Occ=0.000000D+00 E= 3.224659D+00
MO Center= -1.4D-03, 7.2D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.223498 11 N s 250 3.103207 11 N s
248 2.730590 11 N py 101 -2.677930 5 C s
104 2.545858 5 C pz 37 -2.346141 2 N s
265 2.136141 12 H s 159 -2.049900 7 N s
132 1.893936 6 N s 40 1.872147 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.234907D+00
MO Center= -1.1D-02, 5.4D-02, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.042367 2 N s 250 -4.139604 11 N s
132 -3.846774 6 N s 248 -3.853380 11 N py
155 -2.684057 7 N s 196 -2.537654 9 C s
37 -2.437556 2 N s 161 -2.363365 7 N py
105 2.276883 5 C s 265 -2.261645 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302455D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.434952 11 N s 219 -3.950764 10 O s
37 -3.522956 2 N s 195 -2.972321 9 C pz
248 2.883375 11 N py 191 -2.547277 9 C pz
104 2.012249 5 C pz 100 1.767301 5 C pz
155 1.689138 7 N s 194 1.572597 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332819D+00
MO Center= 6.8D-01, -6.0D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776306 11 N px 268 0.688628 12 H px
239 -0.639989 11 N px 246 0.633511 11 N s
38 -0.621997 2 N px 41 -0.610061 2 N s
248 0.574266 11 N py 250 0.553111 11 N s
132 0.499575 6 N s 245 0.495097 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398432D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.827604 2 N s 14 -1.216239 1 O s
38 1.180152 2 N px 34 -1.007674 2 N px
43 -0.946388 2 N py 132 0.922609 6 N s
101 -0.904569 5 C s 246 0.858478 11 N s
159 -0.835057 7 N s 36 -0.791431 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425641D+00
MO Center= -4.7D-01, -2.0D-01, 8.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.641701 2 N s 246 2.576580 11 N s
159 -2.548198 7 N s 132 2.193042 6 N s
101 -2.005573 5 C s 195 -1.104816 9 C pz
223 -1.108600 10 O s 135 -1.044265 6 N pz
250 0.893137 11 N s 68 -0.885086 3 O s
Vector 210 Occ=0.000000D+00 E= 3.433212D+00
MO Center= -3.1D-01, 5.4D-01, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.359320 2 N s 246 1.512736 11 N s
159 -1.317177 7 N s 132 1.172675 6 N s
101 -1.089226 5 C s 108 -0.852902 5 C pz
68 -0.783155 3 O s 125 0.776781 6 N px
196 -0.776232 9 C s 14 -0.705888 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466745D+00
MO Center= -6.3D-01, -5.5D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.756015 7 N s 132 -3.019697 6 N s
135 1.939541 6 N pz 101 1.734601 5 C s
134 -1.418389 6 N py 39 -1.405189 2 N py
43 -1.118717 2 N py 252 1.100999 11 N py
246 1.066101 11 N s 265 -1.053943 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500742D+00
MO Center= 9.1D-02, 2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.093474 6 N s 159 -4.204249 7 N s
192 1.686442 9 C s 175 -1.511974 8 H s
161 1.489686 7 N py 162 -1.483158 7 N pz
219 -1.293887 10 O s 266 1.275238 12 H s
196 1.176203 9 C s 135 -1.116930 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537560D+00
MO Center= -6.8D-01, -5.4D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.595044 7 N s 41 -1.240564 2 N s
132 -1.047884 6 N s 250 -0.952706 11 N s
86 -0.866790 4 H px 266 0.868484 12 H s
44 -0.860998 2 N pz 104 0.824865 5 C pz
37 -0.771551 2 N s 249 0.767080 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.564993D+00
MO Center= -2.1D-02, -2.6D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.709746 7 N s 132 -3.218520 6 N s
192 -1.419241 9 C s 249 1.315725 11 N pz
104 1.281161 5 C pz 266 1.221861 12 H s
247 -1.184291 11 N px 68 -1.117551 3 O s
219 1.050977 10 O s 135 0.996212 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575506D+00
MO Center= -1.1D-01, 2.2D-01, 5.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.059915 6 N s 159 -1.966677 7 N s
249 -1.012426 11 N pz 192 0.998087 9 C s
156 0.717460 7 N px 68 0.708435 3 O s
152 -0.708014 7 N px 246 -0.698868 11 N s
102 0.673607 5 C px 219 -0.655429 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629562D+00
MO Center= 6.5D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.097113 11 N px 249 0.850965 11 N pz
243 -0.832387 11 N px 268 0.723331 12 H px
239 0.639952 11 N px 159 0.627356 7 N s
132 -0.610322 6 N s 102 -0.540678 5 C px
271 -0.530410 12 H px 245 -0.515411 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635390D+00
MO Center= -3.1D-01, -3.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.847556 2 N s 132 3.213907 6 N s
159 -3.013384 7 N s 101 -2.864998 5 C s
105 -2.673509 5 C s 155 2.386469 7 N s
41 2.197908 2 N s 196 2.142957 9 C s
104 -1.996879 5 C pz 192 1.946638 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700479D+00
MO Center= 2.2D-03, -7.5D-02, 6.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.014436 5 C s 37 -2.727831 2 N s
159 2.525871 7 N s 155 -2.255149 7 N s
192 2.090521 9 C s 266 -1.748822 12 H s
105 1.702774 5 C s 104 1.652933 5 C pz
115 -1.585578 5 C d -1 248 -1.589326 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719690D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.749360 7 N s 101 1.690042 5 C s
276 -1.650871 13 H s 14 1.365879 1 O s
246 -1.342141 11 N s 159 1.264633 7 N s
266 -1.241276 12 H s 41 -1.171007 2 N s
128 1.078659 6 N s 132 -1.020137 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730535D+00
MO Center= -3.5D-01, 4.8D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715942 2 N s 246 -2.358429 11 N s
192 2.092582 9 C s 159 -1.811261 7 N s
196 1.763858 9 C s 105 -1.620886 5 C s
104 -1.544076 5 C pz 14 -1.413243 1 O s
84 1.205797 4 H s 101 -1.183884 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743720D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.584281 11 N s 155 -2.522956 7 N s
132 2.497406 6 N s 192 2.332788 9 C s
159 -1.932491 7 N s 128 1.831563 6 N s
84 -1.700284 4 H s 103 -1.478896 5 C py
101 1.461697 5 C s 104 -1.368475 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.835026D+00
MO Center= 4.9D-01, 4.3D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.683402 9 C s 248 -2.812226 11 N py
246 -2.696166 11 N s 101 2.565764 5 C s
159 -2.096119 7 N s 196 1.963976 9 C s
132 1.947039 6 N s 157 1.864269 7 N py
128 -1.815663 6 N s 252 -1.732760 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849347D+00
MO Center= 3.3D-01, -1.1D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.616946 7 N s 132 5.323388 6 N s
101 -4.484020 5 C s 105 -2.749361 5 C s
249 2.740392 11 N pz 250 2.223377 11 N s
196 2.041063 9 C s 246 1.956396 11 N s
158 -1.859779 7 N pz 135 -1.814660 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916291D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.015075 6 N s 159 -4.275072 7 N s
246 -2.173682 11 N s 250 -2.004324 11 N s
192 1.713084 9 C s 196 1.664009 9 C s
128 1.639040 6 N s 10 -1.527324 1 O s
35 -1.450256 2 N py 155 -1.452211 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088327D+00
MO Center= -2.8D-01, 3.9D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.255760 6 N s 101 -2.571821 5 C s
159 2.220231 7 N s 155 -2.168862 7 N s
132 -1.444015 6 N s 158 -1.427016 7 N pz
246 -1.306311 11 N s 103 -1.271696 5 C py
41 1.245042 2 N s 131 -1.182489 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262661D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.748436 6 N s 159 5.015903 7 N s
155 -4.119366 7 N s 132 -3.918725 6 N s
37 -2.270970 2 N s 158 -2.024588 7 N pz
131 -1.672194 6 N pz 192 1.564619 9 C s
99 -1.501062 5 C py 41 1.396055 2 N s
Vector 227 Occ=0.000000D+00 E= 4.316067D+00
MO Center= -5.0D-02, 1.4D+00, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.479499 6 N s 155 1.413174 7 N s
159 -1.393996 7 N s 128 -1.320683 6 N s
192 -1.173458 9 C s 196 1.075383 9 C s
105 -1.007979 5 C s 219 0.817046 10 O s
165 -0.658287 7 N d 0 174 -0.608579 8 H s
Vector 228 Occ=0.000000D+00 E= 4.323251D+00
MO Center= 2.7D-01, 1.2D+00, -8.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.231486 6 N s 159 -2.773130 7 N s
192 -2.309369 9 C s 196 2.060260 9 C s
105 -2.031186 5 C s 155 2.007403 7 N s
219 1.840719 10 O s 174 -1.451780 8 H s
128 -1.241480 6 N s 246 1.152361 11 N s
Vector 229 Occ=0.000000D+00 E= 4.363040D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.768750 5 C s 37 -4.449472 2 N s
155 2.271936 7 N s 159 -2.106076 7 N s
103 -1.867769 5 C py 128 -1.649331 6 N s
40 1.470485 2 N pz 246 -1.460433 11 N s
158 1.409761 7 N pz 131 1.163349 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412840D+00
MO Center= -2.7D-01, 9.8D-01, 7.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.559908 6 N d -2 163 0.452584 7 N d -2
140 -0.426842 6 N d 2 137 0.422554 6 N d -1
42 0.394330 2 N px 141 -0.389862 6 N d -2
10 0.348845 1 O s 275 -0.333821 13 H s
47 0.325519 2 N d 0 101 0.293102 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459317D+00
MO Center= 8.2D-02, -3.2D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.584544 11 N d 0 43 0.581567 2 N py
102 0.565501 5 C px 67 0.544329 3 O pz
39 0.519125 2 N py 14 0.494377 1 O s
54 0.484018 2 N d 2 10 0.481431 1 O s
49 -0.478072 2 N d 2 38 -0.445568 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484238D+00
MO Center= -2.1D-01, 1.1D-01, 3.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.660360 5 C s 41 0.652238 2 N s
45 0.552648 2 N d -2 50 -0.519007 2 N d -2
64 0.499239 3 O s 46 0.362241 2 N d -1
159 -0.362927 7 N s 40 -0.351596 2 N pz
136 0.326683 6 N d -2 167 0.318903 7 N d 2
Vector 233 Occ=0.000000D+00 E= 4.526812D+00
MO Center= -1.5D-01, 3.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.984234 5 C s 128 -4.787049 6 N s
103 1.830443 5 C py 155 1.808271 7 N s
246 -1.457149 11 N s 252 -1.240953 11 N py
130 1.092865 6 N py 37 -0.983202 2 N s
196 0.971385 9 C s 131 0.949808 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543146D+00
MO Center= -7.9D-02, 3.2D-01, -2.3D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.460932 5 C s 128 -1.098952 6 N s
41 -0.568530 2 N s 246 -0.562699 11 N s
129 -0.547015 6 N px 138 -0.489874 6 N d 0
47 0.485939 2 N d 0 170 0.475763 7 N d 0
10 0.470707 1 O s 158 0.470930 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573129D+00
MO Center= -9.8D-02, -9.0D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.971517 5 C s 37 -2.109139 2 N s
246 -2.048767 11 N s 128 -1.991172 6 N s
105 1.642742 5 C s 14 -1.269339 1 O s
9 -1.072931 1 O pz 192 1.006984 9 C s
43 -0.998929 2 N py 250 -0.992574 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576555D+00
MO Center= -6.1D-02, 6.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.370514 5 C s 105 1.329209 5 C s
41 1.248931 2 N s 196 -1.188680 9 C s
68 -1.108855 3 O s 128 -1.086208 6 N s
37 -1.016753 2 N s 108 -0.912721 5 C pz
42 -0.796441 2 N px 44 0.769712 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605599D+00
MO Center= -6.2D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.430919 5 C s 128 -2.837743 6 N s
105 2.562898 5 C s 196 -2.241695 9 C s
155 2.220725 7 N s 68 -1.720267 3 O s
159 -1.657033 7 N s 108 -1.434800 5 C pz
37 -1.412660 2 N s 42 -1.369646 2 N px
Vector 238 Occ=0.000000D+00 E= 4.625016D+00
MO Center= 3.4D-01, 4.9D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383592 6 N s 159 -2.937900 7 N s
155 2.672204 7 N s 246 -2.196600 11 N s
130 -1.588410 6 N py 134 1.529976 6 N py
135 -1.429432 6 N pz 131 1.350670 6 N pz
195 -1.259187 9 C pz 158 1.243327 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651081D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.965364 10 O px 212 -0.773703 10 O px
220 -0.694618 10 O px 101 -0.691097 5 C s
218 0.580396 10 O pz 214 -0.467816 10 O pz
43 0.443994 2 N py 222 -0.430019 10 O pz
52 0.407092 2 N d 0 224 0.399020 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676285D+00
MO Center= 3.3D-02, -1.2D-01, -3.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.636258 11 N s 101 -0.566974 5 C s
105 -0.545755 5 C s 108 0.537976 5 C pz
250 0.538648 11 N s 52 0.518954 2 N d 0
196 0.519075 9 C s 141 -0.507811 6 N d -2
114 -0.496290 5 C d -2 192 -0.491090 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691307D+00
MO Center= -2.9D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.194556 6 N s 159 -5.152818 7 N s
155 -2.075192 7 N s 37 -2.039745 2 N s
192 1.942003 9 C s 103 -1.582145 5 C py
130 -1.571837 6 N py 128 1.501719 6 N s
195 1.355212 9 C pz 162 -1.286977 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735310D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.014356 5 C s 216 0.777359 10 O px
105 0.647087 5 C s 37 -0.614844 2 N s
212 -0.607075 10 O px 132 -0.527034 6 N s
116 -0.519801 5 C d 0 259 -0.516782 11 N d -2
263 0.494264 11 N d 2 128 -0.485343 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770062D+00
MO Center= -4.2D-01, -5.9D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.132178 5 C s 105 1.316370 5 C s
246 -1.209431 11 N s 41 -1.060837 2 N s
159 1.006196 7 N s 132 -0.896441 6 N s
104 -0.857273 5 C pz 250 -0.716772 11 N s
44 0.685373 2 N pz 61 -0.622639 3 O px
Vector 244 Occ=0.000000D+00 E= 4.806977D+00
MO Center= 1.5D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575122 7 N s 132 2.537060 6 N s
105 -2.249858 5 C s 128 -1.999350 6 N s
159 -1.939667 7 N s 192 -1.832561 9 C s
104 -1.434210 5 C pz 196 1.359071 9 C s
195 -1.270886 9 C pz 37 1.254485 2 N s
Vector 245 Occ=0.000000D+00 E= 4.830334D+00
MO Center= 4.2D-01, -1.9D-01, -6.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.677074 5 C s 41 -2.274823 2 N s
37 -1.950204 2 N s 128 -1.716432 6 N s
132 1.635597 6 N s 104 1.474478 5 C pz
40 1.317036 2 N pz 103 -1.148103 5 C py
155 1.138453 7 N s 260 1.029237 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882319D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.212094 5 C s 246 -1.539190 11 N s
41 -1.319728 2 N s 248 1.168974 11 N py
266 1.122704 12 H s 261 -0.984036 11 N d 0
196 0.953372 9 C s 37 -0.941565 2 N s
262 -0.865506 11 N d 1 249 -0.825147 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945312D+00
MO Center= -3.4D-01, 4.6D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.000772 2 N s 159 -1.875262 7 N s
128 -1.852951 6 N s 132 1.840524 6 N s
10 1.264141 1 O s 131 1.157700 6 N pz
104 -1.043351 5 C pz 39 0.954415 2 N py
103 0.941233 5 C py 100 -0.829403 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992573D+00
MO Center= -2.5D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.547763 6 N s 159 -3.482357 7 N s
155 2.119500 7 N s 246 2.100237 11 N s
158 1.927877 7 N pz 131 1.812833 6 N pz
130 -1.536545 6 N py 101 -1.510603 5 C s
128 -1.401171 6 N s 64 -1.305325 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997148D+00
MO Center= -2.5D-01, -8.6D-01, 7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.612496 6 N s 159 -1.135020 7 N s
10 -1.105033 1 O s 132 1.052451 6 N s
103 -0.978324 5 C py 118 0.968801 5 C d 2
155 -0.967854 7 N s 260 -0.957653 11 N d -1
249 -0.943580 11 N pz 130 -0.909744 6 N py
Vector 250 Occ=0.000000D+00 E= 5.085660D+00
MO Center= 6.6D-02, 2.6D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.455447 5 C pz 265 2.260025 12 H s
155 -2.183529 7 N s 250 2.095417 11 N s
41 -2.054704 2 N s 37 -1.941903 2 N s
248 1.666272 11 N py 105 -1.643326 5 C s
108 1.444955 5 C pz 246 1.443457 11 N s
Vector 251 Occ=0.000000D+00 E= 5.138100D+00
MO Center= 4.7D-01, 4.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.480292 7 N s 132 -2.541582 6 N s
194 -1.711726 9 C py 157 -1.695057 7 N py
174 1.610472 8 H s 37 -1.461250 2 N s
206 -1.322293 9 C d -1 250 -1.279320 11 N s
245 1.262972 11 N pz 161 -1.238042 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212639D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.046722 3 O s 159 1.859731 7 N s
132 -1.680725 6 N s 68 -1.641045 3 O s
100 -1.114066 5 C pz 36 -1.083157 2 N pz
83 -1.019422 4 H s 61 0.899069 3 O px
265 -0.868514 12 H s 115 0.855062 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329519D+00
MO Center= -1.0D-02, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933895 9 C s 14 1.770338 1 O s
155 -1.635756 7 N s 10 -1.581467 1 O s
68 -1.581970 3 O s 101 1.117271 5 C s
174 1.113606 8 H s 196 1.052816 9 C s
64 1.043863 3 O s 37 -1.034286 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420638D+00
MO Center= 9.4D-02, 4.1D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911173 7 N s 265 2.771154 12 H s
174 -2.547347 8 H s 128 -2.432784 6 N s
250 2.411074 11 N s 249 1.540970 11 N pz
248 1.518512 11 N py 14 1.433758 1 O s
172 -1.437111 7 N d 2 103 1.414677 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559712D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.111132 7 N s 132 4.649706 6 N s
246 -4.667569 11 N s 68 2.230247 3 O s
196 1.754726 9 C s 161 1.705641 7 N py
192 1.603875 9 C s 14 -1.468431 1 O s
128 1.393984 6 N s 64 -1.309886 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597249D+00
MO Center= -2.2D-01, 8.0D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.097909 6 N s 246 -1.757478 11 N s
103 -1.495302 5 C py 159 -1.487685 7 N s
154 -1.067790 7 N pz 132 1.013684 6 N s
153 0.991734 7 N py 14 -0.984040 1 O s
127 -0.987438 6 N pz 130 -0.962222 6 N py
Vector 257 Occ=0.000000D+00 E= 5.767878D+00
MO Center= 6.3D-01, 2.3D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.320186 7 N s 132 5.185353 6 N s
219 -4.931569 10 O s 192 3.759956 9 C s
196 3.032640 9 C s 41 -2.259097 2 N s
105 -2.254180 5 C s 191 -2.211961 9 C pz
195 -1.925652 9 C pz 218 -1.692163 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823007D+00
MO Center= -7.8D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.460380 3 O pz 159 -1.411157 7 N s
132 1.320721 6 N s 219 1.244570 10 O s
68 1.202946 3 O s 34 -1.079297 2 N px
41 -1.028635 2 N s 36 0.935254 2 N pz
8 0.909086 1 O py 59 -0.859678 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858512D+00
MO Center= 2.3D-01, -4.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.608871 10 O s 192 -2.473603 9 C s
159 2.454328 7 N s 104 2.252096 5 C pz
132 -2.133098 6 N s 105 2.010624 5 C s
196 -1.900159 9 C s 37 -1.808180 2 N s
191 1.801289 9 C pz 246 1.692209 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411087D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854143 10 O d -2 228 0.561201 10 O d -1
231 -0.473652 10 O d 2 232 -0.456331 10 O d -2
233 -0.299993 10 O d -1 236 0.253697 10 O d 2
205 0.221221 9 C d -2 206 0.142484 9 C d -1
247 0.122302 11 N px 230 0.120953 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454434D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.834515 7 N s 10 0.699850 1 O s
40 0.693433 2 N pz 39 0.684565 2 N py
103 -0.670781 5 C py 72 0.602155 3 O d -2
38 -0.567596 2 N px 128 0.566613 6 N s
73 0.537753 3 O d -1 37 -0.513160 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467457D+00
MO Center= 8.3D-01, 6.4D-02, -1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.373837 9 C s 159 -1.265071 7 N s
101 1.231379 5 C s 132 1.104274 6 N s
41 -1.034004 2 N s 155 1.013447 7 N s
195 -0.995261 9 C pz 219 -0.964183 10 O s
105 -0.819387 5 C s 128 -0.794126 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478370D+00
MO Center= 2.1D-01, -1.1D+00, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.112241 5 C s 105 1.739210 5 C s
246 -1.392222 11 N s 196 -1.190587 9 C s
37 -1.164545 2 N s 195 1.137209 9 C pz
219 1.062288 10 O s 155 -0.782451 7 N s
250 -0.780427 11 N s 41 -0.748596 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505909D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.047384 11 N s 41 -0.849251 2 N s
155 0.762881 7 N s 159 -0.735555 7 N s
19 0.730989 1 O d -1 73 -0.705366 3 O d -1
10 -0.642375 1 O s 128 -0.601183 6 N s
246 0.537622 11 N s 108 0.528562 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524407D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.897062 5 C s 37 1.741263 2 N s
41 1.295426 2 N s 105 -1.180834 5 C s
196 0.780409 9 C s 39 0.762673 2 N py
104 -0.683988 5 C pz 132 0.666739 6 N s
14 -0.660825 1 O s 76 0.653038 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627173D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.590674 3 O s 159 -1.124583 7 N s
128 -0.996983 6 N s 65 0.967833 3 O px
68 0.965398 3 O s 246 0.884765 11 N s
103 0.836137 5 C py 40 -0.743426 2 N pz
83 -0.732059 4 H s 72 0.726917 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676682D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858307 10 O d 0 234 -0.661122 10 O d 0
230 -0.539515 10 O d 1 220 -0.494250 10 O px
10 0.478242 1 O s 207 -0.475951 9 C d 0
231 -0.426068 10 O d 2 235 0.415102 10 O d 1
159 -0.404263 7 N s 14 0.333741 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690833D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.784005 7 N s 10 1.716038 1 O s
41 1.454027 2 N s 39 1.366346 2 N py
14 1.173379 1 O s 101 -1.175396 5 C s
104 -1.116937 5 C pz 132 1.088947 6 N s
40 -1.076903 2 N pz 11 -1.065536 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765144D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.748459 3 O s 68 2.712299 3 O s
39 -1.638013 2 N py 159 -1.641697 7 N s
37 -1.560482 2 N s 14 -1.512136 1 O s
38 1.405476 2 N px 10 -1.231950 1 O s
65 1.235452 3 O px 83 -1.158501 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777193D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.211196 2 N s 10 -2.237851 1 O s
14 -1.908172 1 O s 43 -1.081028 2 N py
192 1.054146 9 C s 196 0.994813 9 C s
132 0.934467 6 N s 103 0.854150 5 C py
12 -0.837895 1 O py 275 0.825124 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853198D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.534698 9 C s 219 -2.563621 10 O s
132 2.310712 6 N s 159 -2.138511 7 N s
223 -1.696884 10 O s 222 -1.511931 10 O pz
196 1.197305 9 C s 250 -1.092568 11 N s
246 -1.052148 11 N s 230 0.884354 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898302D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299315 9 C d -1 221 1.066785 10 O py
228 -0.964340 10 O d -1 233 0.941972 10 O d -1
246 0.830748 11 N s 248 0.825824 11 N py
205 -0.630210 9 C d -2 192 -0.618865 9 C s
157 0.518507 7 N py 155 -0.505444 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990320D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481106 1 O s 68 -2.409646 3 O s
275 1.724143 13 H s 12 1.647275 1 O py
43 1.616069 2 N py 39 1.258082 2 N py
67 1.250341 3 O pz 159 1.195969 7 N s
38 -1.173578 2 N px 132 -1.101556 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033501D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.834387 2 N s 83 -1.660276 4 H s
67 1.554325 3 O pz 159 1.515780 7 N s
132 -1.191693 6 N s 68 -1.068239 3 O s
12 -0.960164 1 O py 64 0.834021 3 O s
275 -0.824597 13 H s 80 -0.765202 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352828D+01
MO Center= 9.2D-02, 1.3D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034592 5 C s 92 -1.838700 5 C s
101 -1.691933 5 C s 246 1.273532 11 N s
192 -1.184951 9 C s 37 1.050392 2 N s
184 0.980916 9 C s 183 -0.886556 9 C s
97 -0.873965 5 C s 219 0.860754 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372773D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055290 9 C s 183 -1.842700 9 C s
219 1.745717 10 O s 192 -1.243354 9 C s
196 1.104901 9 C s 188 -1.067578 9 C s
105 -1.019954 5 C s 93 -0.991759 5 C s
195 0.940121 9 C pz 92 0.888804 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498771D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424513 5 C s 147 -1.384942 7 N s
146 1.303075 7 N s 29 -1.288182 2 N s
28 1.209426 2 N s 120 -1.155783 6 N s
119 1.088016 6 N s 128 -0.891471 6 N s
250 -0.857129 11 N s 192 0.803651 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517122D+01
MO Center= -2.5D-01, 1.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.720340 2 N s 28 1.606154 2 N s
147 1.394797 7 N s 146 -1.305143 7 N s
192 -0.626650 9 C s 250 0.629447 11 N s
104 0.556186 5 C pz 41 -0.538443 2 N s
33 0.504108 2 N s 37 -0.481280 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520592D+01
MO Center= 3.1D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.378495 6 N s 238 -1.351895 11 N s
119 1.289462 6 N s 237 1.266513 11 N s
147 0.973157 7 N s 146 -0.909846 7 N s
128 -0.870311 6 N s 29 0.779825 2 N s
103 0.766654 5 C py 28 -0.727308 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528684D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.718593 11 N s 237 1.606080 11 N s
120 1.356325 6 N s 119 -1.265619 6 N s
246 -1.028462 11 N s 128 0.894012 6 N s
147 -0.671842 7 N s 195 0.641296 9 C pz
146 0.626638 7 N s 105 0.620706 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953004D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.207316 2 N s 2 1.795548 1 O s
1 -1.717561 1 O s 56 1.510730 3 O s
55 -1.445372 3 O s 14 -1.095386 1 O s
68 -0.837082 3 O s 10 0.695123 1 O s
64 0.538367 3 O s 108 -0.539181 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956591D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.783548 3 O s 55 1.704882 3 O s
2 1.516523 1 O s 1 -1.449379 1 O s
68 1.085059 3 O s 14 -0.888775 1 O s
64 -0.781297 3 O s 10 0.673929 1 O s
132 0.657553 6 N s 43 -0.641994 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967000D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339480 10 O s 210 2.234897 10 O s
195 -0.744407 9 C pz 219 -0.703027 10 O s
128 -0.533270 6 N s 223 -0.443891 10 O s
215 0.423699 10 O s 155 0.407031 7 N s
193 0.402089 9 C px 105 -0.392775 5 C s
center of mass
--------------
x = 0.06119460 y = -0.01721031 z = -0.13221243
moments of inertia (a.u.)
------------------
1722.594026963037 -130.220362300230 531.848922787629
-130.220362300230 1365.345650705072 504.555160161532
531.848922787629 504.555160161532 982.443094673353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.426021 -1.842133 -1.842133 3.258245
1 0 1 0 -0.496411 1.246093 1.246093 -2.988598
1 0 0 1 1.117448 3.799287 3.799287 -6.481126
2 2 0 0 -31.012763 -96.301383 -96.301383 161.590004
2 1 1 0 3.023953 -32.083725 -32.083725 67.191403
2 1 0 1 -6.757981 134.785057 134.785057 -276.328095
2 0 2 0 -10.263904 -187.639259 -187.639259 365.014615
2 0 1 1 -11.509703 126.824216 126.824216 -265.158136
2 0 0 2 -14.774745 -283.324972 -283.324972 551.875200
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096790 -4.052296 2.360156 -0.000007 0.000010 -0.000043
2 N -0.962281 -1.682854 2.254876 -0.000008 -0.000032 0.000060
3 O -2.698354 -0.858614 3.883228 -0.000022 0.000018 -0.000035
4 H -2.045155 -1.033119 5.618308 0.000019 -0.000010 -0.000013
5 C -0.164707 -0.254237 0.394262 0.000077 0.000124 0.000127
6 N -0.786963 2.349296 0.390451 -0.000015 -0.000103 0.000021
7 N 0.152973 3.209418 -1.572575 -0.000064 -0.000134 -0.000196
8 H -0.038359 5.100069 -2.021441 0.000073 0.000028 0.000043
9 C 1.601362 1.249659 -3.161309 -0.000025 0.000199 0.000208
10 O 2.650510 1.635403 -5.053082 0.000005 -0.000011 -0.000089
11 N 1.220708 -0.882855 -1.633095 -0.000040 -0.000111 -0.000145
12 H 1.955498 -2.608200 -2.067168 0.000016 0.000002 0.000058
13 H -1.447658 -5.166853 2.991431 -0.000010 0.000022 0.000004
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 27.09 |
----------------------------------------
| WALL | 0.03 | 27.16 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -522.55943131 -8.7D-07 0.00013 0.00003 0.00066 0.00250 4564.1
ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33605 -0.00004
2 Stretch 1 13 0.98512 -0.00000
3 Stretch 2 3 1.33294 -0.00003
4 Stretch 2 5 1.31114 -0.00002
5 Stretch 3 4 0.98541 -0.00000
6 Stretch 5 6 1.41654 -0.00009
7 Stretch 5 11 1.34131 0.00003
8 Stretch 6 7 1.23841 0.00006
9 Stretch 7 8 1.03327 0.00001
10 Stretch 7 9 1.53940 -0.00013
11 Stretch 9 10 1.16278 0.00008
12 Stretch 9 11 1.40286 0.00004
13 Stretch 11 12 1.01860 -0.00001
14 Bend 1 2 3 121.09113 0.00001
15 Bend 1 2 5 117.52182 -0.00000
16 Bend 2 1 13 109.10273 -0.00002
17 Bend 2 3 4 109.26354 -0.00002
18 Bend 2 5 6 119.14603 -0.00000
19 Bend 2 5 11 129.31512 0.00001
20 Bend 3 2 5 121.24106 -0.00001
21 Bend 5 6 7 105.38458 0.00002
22 Bend 5 11 9 109.88058 -0.00004
23 Bend 5 11 12 127.68455 -0.00000
24 Bend 6 5 11 111.53861 -0.00001
25 Bend 6 7 8 120.62018 -0.00001
26 Bend 6 7 9 114.23483 0.00002
27 Bend 7 9 10 126.13205 0.00001
28 Bend 7 9 11 98.95139 0.00001
29 Bend 8 7 9 125.13780 -0.00001
30 Bend 9 11 12 122.42653 0.00004
31 Bend 10 9 11 134.91586 -0.00001
32 Torsion 1 2 3 4 58.91262 0.00001
33 Torsion 1 2 5 6 -172.24745 -0.00002
34 Torsion 1 2 5 11 7.94491 -0.00000
35 Torsion 2 5 6 7 -178.79545 0.00001
36 Torsion 2 5 11 9 179.08071 -0.00001
37 Torsion 2 5 11 12 -1.96045 -0.00002
38 Torsion 3 2 1 13 31.16193 -0.00001
39 Torsion 3 2 5 6 12.09861 -0.00001
40 Torsion 3 2 5 11 -167.70903 0.00001
41 Torsion 4 3 2 5 -125.58848 -0.00001
42 Torsion 5 2 1 13 -144.49890 0.00001
43 Torsion 5 6 7 8 -179.99837 0.00002
44 Torsion 5 6 7 9 -0.92485 -0.00001
45 Torsion 5 11 9 7 0.18129 -0.00002
46 Torsion 5 11 9 10 179.87773 -0.00000
47 Torsion 6 5 11 9 -0.73867 0.00001
48 Torsion 6 5 11 12 178.22017 -0.00000
49 Torsion 6 7 9 10 -179.22493 0.00000
50 Torsion 6 7 9 11 0.50891 0.00001
51 Torsion 7 6 5 11 1.04455 -0.00000
52 Torsion 7 9 11 12 -178.84255 -0.00000
53 Torsion 8 7 9 10 -0.19989 -0.00003
54 Torsion 8 7 9 11 179.53395 -0.00002
55 Torsion 10 9 11 12 0.85389 0.00001
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4566.1
Time prior to 1st pass: 4566.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594308762 -9.92D+02 1.42D-05 4.57D-06 4579.3
d= 0,ls=0.0,diis 2 -522.5594316923 -8.16D-07 2.14D-06 1.81D-07 4592.5
Total DFT energy = -522.559431692282
One electron energy = -1615.664151546506
Coulomb energy = 688.990256789515
Exchange-Corr. energy = -65.101877114210
Nuclear repulsion energy = 469.216340178919
Numeric. integr. density = 65.999998488607
Total iterative time = 26.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962485D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029939 1 O s 41 -0.027383 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961764D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032681 2 N s 68 0.029837 3 O s
Vector 3 Occ=2.000000D+00 E=-1.953997D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551285 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495143D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487718D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465633 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485660D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465695 6 N s
128 -0.031502 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480123D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075198D+01
MO Center= -8.8D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073583D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633314D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363027 2 N s 6 0.279415 1 O s
60 0.266040 3 O s 41 0.241401 2 N s
10 0.216636 1 O s 64 0.200417 3 O s
37 0.169878 2 N s 14 -0.157440 1 O s
68 -0.138731 3 O s 29 -0.130015 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568843D+00
MO Center= 8.2D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330037 7 N s 124 0.310974 6 N s
128 0.177321 6 N s 155 0.174582 7 N s
188 0.134532 9 C s 97 0.130516 5 C s
242 0.126582 11 N s 246 0.125615 11 N s
147 -0.119550 7 N s 120 -0.112936 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495346D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377140 3 O s 6 0.367340 1 O s
64 -0.319428 3 O s 10 0.310181 1 O s
68 0.174279 3 O s 14 -0.162354 1 O s
56 0.130184 3 O s 2 -0.126643 1 O s
35 -0.108621 2 N py 43 -0.104018 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487255D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456392 10 O s 219 0.315911 10 O s
188 0.261389 9 C s 211 -0.158619 10 O s
124 -0.118630 6 N s 218 0.103167 10 O pz
184 -0.099195 9 C s 210 -0.099243 10 O s
191 -0.090844 9 C pz 187 -0.086041 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402790D+00
MO Center= 3.1D-01, -5.5D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380145 11 N s 246 0.252740 11 N s
97 0.239561 5 C s 151 -0.198644 7 N s
238 -0.139245 11 N s 6 -0.115828 1 O s
124 -0.109210 6 N s 10 -0.099612 1 O s
215 -0.098644 10 O s 93 -0.089503 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320304D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252177 2 N s 97 0.214714 5 C s
242 -0.212132 11 N s 37 0.209221 2 N s
60 -0.197355 3 O s 246 -0.179648 11 N s
64 -0.173239 3 O s 6 -0.168573 1 O s
41 -0.148254 2 N s 10 -0.136446 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214097D+00
MO Center= -7.7D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309116 7 N s 155 0.268059 7 N s
124 -0.266679 6 N s 128 -0.255042 6 N s
33 0.186761 2 N s 37 0.142117 2 N s
196 0.134437 9 C s 99 -0.130769 5 C py
41 -0.122402 2 N s 6 -0.120310 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110132D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361575 7 N s 132 -0.287204 6 N s
188 -0.219785 9 C s 196 -0.206668 9 C s
244 -0.153874 11 N py 242 0.150771 11 N s
105 0.143418 5 C s 154 0.142813 7 N pz
126 0.133397 6 N py 192 -0.129539 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085805D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235280 5 C s 33 -0.176252 2 N s
63 0.168740 3 O pz 37 -0.140961 2 N s
245 0.140723 11 N pz 60 0.135777 3 O s
64 0.126723 3 O s 101 0.117082 5 C s
36 -0.114646 2 N pz 59 0.113844 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061878D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241501 1 O py 35 -0.179995 2 N py
4 0.161700 1 O py 12 0.142735 1 O py
63 0.139753 3 O pz 34 0.137157 2 N px
31 -0.117828 2 N py 275 -0.117901 13 H s
153 -0.108301 7 N py 274 -0.106858 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024153D+00
MO Center= -4.4D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194952 5 C pz 245 -0.194878 11 N pz
63 0.156382 3 O pz 188 0.152093 9 C s
34 0.148858 2 N px 96 0.132736 5 C pz
243 0.132681 11 N px 241 -0.131417 11 N pz
59 0.105240 3 O pz 36 -0.102040 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.807890D-01
MO Center= -2.0D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184870 7 N py 36 0.170692 2 N pz
99 0.167740 5 C py 127 0.165378 6 N pz
128 0.137157 6 N s 126 -0.135642 6 N py
174 0.132448 8 H s 149 0.128220 7 N py
154 -0.120475 7 N pz 32 0.115519 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529577D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158246 2 N py 98 0.151836 5 C px
125 0.135200 6 N px 36 0.133154 2 N pz
154 0.124690 7 N pz 61 0.118609 3 O px
31 0.103430 2 N py 40 0.097431 2 N pz
94 0.097889 5 C px 129 0.096610 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425571D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258492 11 N py 153 0.197916 7 N py
190 -0.189098 9 C py 265 -0.187535 12 H s
240 0.175979 11 N py 159 0.144077 7 N s
149 0.132177 7 N py 264 -0.131882 12 H s
186 -0.128994 9 C py 248 0.114027 11 N py
Vector 24 Occ=2.000000D+00 E=-9.122002D-01
MO Center= -1.9D-01, 2.5D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183523 7 N px 61 -0.147327 3 O px
64 0.140078 3 O s 125 0.129267 6 N px
36 -0.128437 2 N pz 156 0.126714 7 N px
148 0.118560 7 N px 127 0.109165 6 N pz
189 0.105654 9 C px 35 -0.104962 2 N py
Vector 25 Occ=2.000000D+00 E=-8.816792D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274496 1 O px 10 0.268305 1 O s
11 0.197585 1 O px 6 0.195162 1 O s
3 0.190272 1 O px 63 -0.177029 3 O pz
64 0.174248 3 O s 37 -0.149742 2 N s
60 0.142710 3 O s 275 -0.132904 13 H s
Vector 26 Occ=2.000000D+00 E=-8.550851D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433175 10 O s 215 0.294659 10 O s
218 -0.286847 10 O pz 188 -0.222990 9 C s
214 -0.207541 10 O pz 192 -0.184410 9 C s
216 0.169004 10 O px 191 0.163074 9 C pz
222 -0.148829 10 O pz 212 0.121858 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197887D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.185941 10 O px 189 0.179076 9 C px
125 -0.161575 6 N px 243 0.160474 11 N px
152 -0.151124 7 N px 220 0.141532 10 O px
212 0.125259 10 O px 247 0.124488 11 N px
185 0.120988 9 C px 129 -0.119342 6 N px
Vector 28 Occ=2.000000D+00 E=-8.011699D-01
MO Center= -4.7D-01, -7.2D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.221863 3 O px 9 0.211825 1 O pz
64 0.202556 3 O s 13 0.179852 1 O pz
65 -0.158850 3 O px 57 -0.153760 3 O px
5 0.145398 1 O pz 10 -0.139597 1 O s
34 0.129812 2 N px 60 0.114203 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933572D-01
MO Center= -1.7D-01, 8.9D-01, -8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372355 6 N s 124 0.215822 6 N s
126 0.180342 6 N py 127 0.167790 6 N pz
217 0.165853 10 O py 125 -0.151983 6 N px
101 -0.149229 5 C s 155 -0.141284 7 N s
130 0.129132 6 N py 221 0.124041 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751044D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274384 1 O pz 13 0.242400 1 O pz
5 0.187951 1 O pz 243 -0.147878 11 N px
98 -0.144286 5 C px 7 0.125438 1 O px
216 0.118305 10 O px 247 -0.111174 11 N px
102 -0.110159 5 C px 152 0.103870 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677342D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362828 3 O py 66 0.314413 3 O py
58 0.249592 3 O py 7 -0.144714 1 O px
105 -0.136499 5 C s 132 -0.134323 6 N s
128 -0.125070 6 N s 101 -0.124040 5 C s
159 0.120162 7 N s 11 -0.116080 1 O px
Vector 32 Occ=2.000000D+00 E=-7.039964D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354993 10 O py 221 0.286653 10 O py
213 0.244125 10 O py 128 -0.165895 6 N s
159 -0.162640 7 N s 41 0.146968 2 N s
216 -0.117661 10 O px 127 -0.116084 6 N pz
154 0.110651 7 N pz 153 0.092544 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803610D-01
MO Center= 7.4D-02, -5.4D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194260 11 N px 34 0.183703 2 N px
247 -0.170743 11 N px 9 -0.166524 1 O pz
13 -0.162884 1 O pz 38 0.162814 2 N px
216 0.150242 10 O px 239 -0.128853 11 N px
245 -0.125678 11 N pz 36 0.123963 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650232D-01
MO Center= -1.2D-01, 6.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240505 6 N px 125 0.235896 6 N px
156 -0.231891 7 N px 152 -0.221240 7 N px
34 -0.178629 2 N px 38 -0.169446 2 N px
121 0.155406 6 N px 148 -0.144325 7 N px
131 0.140270 6 N pz 158 -0.140298 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087346D-01
MO Center= -6.6D-02, 2.2D-01, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415329 5 C px 98 0.304712 5 C px
129 -0.276432 6 N px 104 0.264081 5 C pz
125 -0.211526 6 N px 94 0.193031 5 C px
100 0.186070 5 C pz 156 0.180838 7 N px
38 -0.177493 2 N px 40 -0.177324 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.678022D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493566 9 C px 189 0.326581 9 C px
195 0.288140 9 C pz 247 -0.261867 11 N px
220 -0.248134 10 O px 102 0.223655 5 C px
216 -0.210154 10 O px 185 0.208536 9 C px
191 0.191735 9 C pz 243 -0.169006 11 N px
Vector 37 Occ=0.000000D+00 E=-3.489635D-01
MO Center= -6.1D-01, -9.3D-01, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.368991 2 N s 68 -0.735248 3 O s
37 0.624873 2 N s 64 -0.509101 3 O s
132 -0.448148 6 N s 84 0.408285 4 H s
10 -0.320958 1 O s 14 -0.318246 1 O s
60 -0.239873 3 O s 33 0.235725 2 N s
Vector 38 Occ=0.000000D+00 E=-3.424001D-01
MO Center= -3.9D-01, -9.0D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.594009 6 N s 14 0.545598 1 O s
276 -0.461119 13 H s 10 0.449086 1 O s
68 -0.440667 3 O s 246 0.380197 11 N s
159 0.355255 7 N s 128 -0.311670 6 N s
103 0.289984 5 C py 43 0.284353 2 N py
Vector 39 Occ=0.000000D+00 E=-3.236618D-01
MO Center= 2.8D-01, 1.8D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.848594 6 N s 196 -0.666720 9 C s
41 0.657753 2 N s 155 0.569727 7 N s
37 0.497419 2 N s 192 -0.497227 9 C s
246 0.493867 11 N s 266 -0.413469 12 H s
162 -0.407142 7 N pz 14 -0.364273 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086102D-01
MO Center= -4.6D-01, -4.2D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.156187 2 N s 37 0.889994 2 N s
105 -0.772279 5 C s 159 -0.744360 7 N s
175 0.490246 8 H s 33 0.359160 2 N s
84 -0.355817 4 H s 155 -0.346611 7 N s
250 -0.316250 11 N s 276 -0.313738 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897469D-01
MO Center= -8.9D-03, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.674854 2 N s 175 -0.643225 8 H s
105 0.522179 5 C s 159 0.496517 7 N s
132 -0.479588 6 N s 84 -0.430095 4 H s
155 0.368609 7 N s 176 -0.355561 8 H s
267 0.339693 12 H s 37 0.319465 2 N s
Vector 42 Occ=0.000000D+00 E=-2.851173D-01
MO Center= 7.0D-02, -5.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723989 5 C s 276 -0.581721 13 H s
196 0.548603 9 C s 266 -0.529043 12 H s
192 -0.508860 9 C s 108 0.376047 5 C pz
223 -0.376785 10 O s 41 0.370456 2 N s
101 -0.313345 5 C s 135 -0.312082 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581587D-01
MO Center= -3.7D-01, -1.1D+00, 5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312799 6 N s 196 -0.985111 9 C s
159 -0.827690 7 N s 84 0.676366 4 H s
276 -0.588461 13 H s 266 0.558450 12 H s
68 -0.476820 3 O s 250 -0.476661 11 N s
14 0.467550 1 O s 106 0.457941 5 C px
Vector 44 Occ=0.000000D+00 E=-2.430540D-01
MO Center= 1.9D-01, 2.1D-01, -7.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.687534 9 C s 105 -0.876211 5 C s
192 0.859998 9 C s 132 -0.778587 6 N s
108 0.622719 5 C pz 162 0.496555 7 N pz
253 0.487487 11 N pz 250 0.452866 11 N s
199 0.419414 9 C pz 106 0.366299 5 C px
Vector 45 Occ=0.000000D+00 E=-2.386285D-01
MO Center= 2.2D-01, 5.2D-01, 8.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.101673 9 C s 105 -0.954117 5 C s
68 -0.818546 3 O s 192 0.819875 9 C s
14 0.781462 1 O s 84 0.718622 4 H s
276 -0.645979 13 H s 107 -0.636208 5 C py
108 -0.477927 5 C pz 44 0.456936 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309999D-01
MO Center= 5.0D-01, 3.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.466810 5 C pz 41 -1.249632 2 N s
106 -0.961275 5 C px 199 0.639601 9 C pz
276 -0.641260 13 H s 107 -0.617101 5 C py
159 -0.588704 7 N s 196 0.583201 9 C s
223 0.544456 10 O s 14 0.488017 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134320D-01
MO Center= 1.4D-02, -1.8D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.103081 2 N s 132 -1.970330 6 N s
107 1.762637 5 C py 159 1.294013 7 N s
14 -1.148255 1 O s 101 0.980583 5 C s
196 -0.882513 9 C s 108 -0.730922 5 C pz
42 0.444786 2 N px 267 -0.425099 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924762D-01
MO Center= 4.3D-02, 6.3D-01, 8.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.399862 6 N s 159 -6.066401 7 N s
162 -1.909150 7 N pz 135 -1.757065 6 N pz
105 1.659351 5 C s 107 -1.361288 5 C py
161 1.265601 7 N py 41 1.142781 2 N s
196 -1.027516 9 C s 252 0.969638 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899105D-01
MO Center= -3.7D-01, 1.5D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.656736 7 N s 132 3.486848 6 N s
160 1.100613 7 N px 135 -1.045455 6 N pz
162 -0.955296 7 N pz 107 -0.905314 5 C py
134 0.897713 6 N py 253 -0.884173 11 N pz
133 0.834540 6 N px 106 -0.697738 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800076D-01
MO Center= -1.3D-01, -5.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.405641 6 N s 159 -2.346927 7 N s
162 -1.140807 7 N pz 196 -1.109837 9 C s
41 0.966913 2 N s 105 0.925725 5 C s
42 -0.899682 2 N px 276 0.864220 13 H s
251 0.805299 11 N px 14 -0.758355 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718047D-01
MO Center= 2.5D-01, 6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.820642 5 C pz 159 -2.463956 7 N s
250 1.917382 11 N s 132 1.499923 6 N s
68 1.429131 3 O s 134 1.334123 6 N py
84 -1.309269 4 H s 41 -1.113901 2 N s
162 -1.048112 7 N pz 199 -0.942024 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606748D-01
MO Center= 1.8D-01, -6.6D-01, -4.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.177912 9 C s 159 -1.791253 7 N s
108 1.578872 5 C pz 101 -1.401851 5 C s
198 -1.403293 9 C py 276 1.275774 13 H s
132 1.232140 6 N s 199 0.979177 9 C pz
14 -0.949634 1 O s 161 0.855336 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568588D-01
MO Center= 8.6D-01, -6.3D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.960709 2 N s 252 -1.953428 11 N py
132 1.301429 6 N s 198 1.157318 9 C py
196 -1.123773 9 C s 14 -1.047454 1 O s
108 -1.016921 5 C pz 107 1.003497 5 C py
42 -0.996001 2 N px 68 -0.983281 3 O s
Vector 54 Occ=0.000000D+00 E=-1.529009D-01
MO Center= -2.1D-01, 2.9D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.782469 5 C pz 41 -3.199944 2 N s
196 3.192057 9 C s 106 -2.875307 5 C px
159 -2.827628 7 N s 135 -1.507772 6 N pz
198 1.264581 9 C py 267 1.218961 12 H s
132 1.159021 6 N s 250 1.024951 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480613D-01
MO Center= -6.0D-01, -2.2D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.774627 7 N s 41 4.345538 2 N s
132 -4.102734 6 N s 68 -2.633320 3 O s
44 2.135990 2 N pz 162 1.867168 7 N pz
135 1.422685 6 N pz 108 -1.389277 5 C pz
14 -1.342696 1 O s 85 -1.326062 4 H s
Vector 56 Occ=0.000000D+00 E=-1.291025D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.258386 6 N s 105 2.089753 5 C s
107 1.834205 5 C py 44 1.336982 2 N pz
134 -1.236550 6 N py 159 -1.216200 7 N s
161 1.213078 7 N py 252 -1.100360 11 N py
199 -0.962313 9 C pz 276 -0.942219 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255288D-01
MO Center= -4.3D-02, -9.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.400666 6 N s 159 -3.315064 7 N s
105 -2.861696 5 C s 161 1.855003 7 N py
107 1.827157 5 C py 176 -1.687548 8 H s
43 1.563647 2 N py 250 1.567658 11 N s
41 1.538645 2 N s 162 -1.431203 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152178D-01
MO Center= 5.3D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.156575 9 C s 267 -2.562755 12 H s
68 1.829096 3 O s 42 1.740010 2 N px
132 1.449890 6 N s 252 -1.334326 11 N py
159 -1.265451 7 N s 41 -1.237906 2 N s
15 -0.984498 1 O px 199 0.974039 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.134690D-01
MO Center= -6.6D-01, 3.7D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.661891 11 N s 43 -2.385995 2 N py
14 -2.251098 1 O s 107 1.896178 5 C py
267 1.804508 12 H s 176 -1.684615 8 H s
160 1.367338 7 N px 42 1.308980 2 N px
161 1.283134 7 N py 105 -1.258579 5 C s
Vector 60 Occ=0.000000D+00 E=-1.091155D-01
MO Center= 2.8D-01, 5.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.934223 9 C s 108 6.593538 5 C pz
105 -6.397652 5 C s 199 4.397177 9 C pz
132 4.139446 6 N s 41 -4.090796 2 N s
159 -3.751569 7 N s 106 -3.246285 5 C px
107 -2.140049 5 C py 198 -2.103990 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021724D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.539923 5 C s 159 6.836813 7 N s
132 -6.175755 6 N s 196 -6.165557 9 C s
108 -4.043232 5 C pz 199 -3.578385 9 C pz
176 -2.374820 8 H s 106 2.261540 5 C px
107 1.876349 5 C py 135 1.755637 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011329D-01
MO Center= -2.9D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.737727 9 C s 43 4.137432 2 N py
107 -4.132088 5 C py 14 3.242272 1 O s
41 -3.050812 2 N s 267 -2.553345 12 H s
132 -2.469698 6 N s 134 2.039188 6 N py
42 -2.002506 2 N px 108 1.982976 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.226438D-02
MO Center= -3.3D-01, -9.4D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.058686 5 C s 196 -7.262936 9 C s
159 -4.571943 7 N s 132 3.500761 6 N s
135 -3.199082 6 N pz 250 -2.665806 11 N s
107 2.522764 5 C py 199 -2.328295 9 C pz
160 2.259253 7 N px 176 1.978142 8 H s
Vector 64 Occ=0.000000D+00 E=-8.436785D-02
MO Center= -1.3D-01, -7.9D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.964585 9 C s 108 6.675076 5 C pz
41 -5.818575 2 N s 105 -5.142537 5 C s
107 -5.080375 5 C py 44 -3.188333 2 N pz
159 -3.198100 7 N s 68 3.039818 3 O s
250 -3.049285 11 N s 199 2.983901 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.097750D-02
MO Center= 9.6D-02, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.800569 5 C px 68 -2.920934 3 O s
14 2.808244 1 O s 132 -2.540245 6 N s
42 -2.445063 2 N px 43 2.155139 2 N py
133 -2.120150 6 N px 251 -2.033301 11 N px
108 1.622047 5 C pz 69 -1.202325 3 O px
Vector 66 Occ=0.000000D+00 E=-6.473468D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.436513 7 N s 105 -5.173215 5 C s
41 4.849575 2 N s 43 -3.585483 2 N py
276 -2.153398 13 H s 44 -1.984583 2 N pz
134 -1.896809 6 N py 14 -1.821674 1 O s
16 -1.794743 1 O py 198 -1.783449 9 C py
Vector 67 Occ=0.000000D+00 E=-5.438226D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.027287 7 N s 105 -7.930749 5 C s
132 -6.752562 6 N s 41 5.102642 2 N s
107 -3.697153 5 C py 250 3.588726 11 N s
43 2.945508 2 N py 162 2.753342 7 N pz
101 -2.469279 5 C s 135 2.148356 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.243677D-02
MO Center= -1.8D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.132910 9 C s 250 -5.349610 11 N s
41 -4.560203 2 N s 132 -4.321107 6 N s
159 2.544326 7 N s 108 2.454257 5 C pz
106 -2.078078 5 C px 267 -2.070802 12 H s
101 2.050852 5 C s 199 2.016020 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.864148D-02
MO Center= -7.2D-02, -8.5D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.031989 9 C s 107 2.699171 5 C py
42 2.574398 2 N px 105 -2.455940 5 C s
253 2.378744 11 N pz 132 -2.272466 6 N s
159 2.278521 7 N s 15 -1.994597 1 O px
250 -1.995376 11 N s 43 -1.961531 2 N py
Vector 70 Occ=0.000000D+00 E=-3.890393D-02
MO Center= -5.1D-02, -6.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.006983 2 N px 276 -2.877209 13 H s
15 -2.521641 1 O px 161 -2.446503 7 N py
267 2.430051 12 H s 198 2.168296 9 C py
43 -2.067140 2 N py 132 -2.008889 6 N s
105 -1.993278 5 C s 106 -1.755249 5 C px
Vector 71 Occ=0.000000D+00 E=-3.681839D-02
MO Center= 3.2D-01, -1.2D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.015302 5 C s 196 -13.570380 9 C s
159 8.255527 7 N s 41 -7.042152 2 N s
108 -5.345433 5 C pz 253 -5.363039 11 N pz
251 3.392566 11 N px 198 3.330047 9 C py
134 -3.180881 6 N py 199 -3.189121 9 C pz
Vector 72 Occ=0.000000D+00 E=-2.955613D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.600762 7 N s 132 9.062141 6 N s
250 6.361902 11 N s 41 -6.205778 2 N s
44 5.083780 2 N pz 14 3.614479 1 O s
135 -3.467227 6 N pz 105 2.624133 5 C s
43 2.481152 2 N py 106 -2.018917 5 C px
Vector 73 Occ=0.000000D+00 E=-2.055694D-02
MO Center= 1.2D-01, 1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.389268 2 N s 105 -5.780639 5 C s
107 5.451747 5 C py 132 -5.364136 6 N s
108 -5.136948 5 C pz 252 -4.415783 11 N py
198 4.145135 9 C py 44 -3.486971 2 N pz
159 -3.490804 7 N s 266 -2.850478 12 H s
Vector 74 Occ=0.000000D+00 E=-1.560102D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.168304 2 N s 250 -9.583342 11 N s
108 -8.950134 5 C pz 196 -7.900644 9 C s
132 -6.463547 6 N s 105 6.153310 5 C s
159 5.976315 7 N s 106 5.431749 5 C px
135 4.462385 6 N pz 162 3.568382 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.375017D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.518182 11 N s 132 -9.893006 6 N s
108 6.771183 5 C pz 105 -6.392019 5 C s
162 5.255939 7 N pz 196 4.800727 9 C s
198 4.318105 9 C py 161 -3.884800 7 N py
159 3.813426 7 N s 41 -3.733370 2 N s
Vector 76 Occ=0.000000D+00 E= 1.179902D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.704995 2 N py 107 -8.165968 5 C py
14 8.002690 1 O s 159 7.307974 7 N s
42 -6.577796 2 N px 68 -6.538620 3 O s
250 -5.004612 11 N s 44 4.454606 2 N pz
106 3.876773 5 C px 196 3.389397 9 C s
Vector 77 Occ=0.000000D+00 E= 1.753381D-02
MO Center= -1.9D-01, 3.3D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.211107 2 N s 132 -10.062413 6 N s
107 5.410114 5 C py 196 -5.044871 9 C s
105 4.582108 5 C s 84 -4.246953 4 H s
159 4.029571 7 N s 71 3.779227 3 O pz
133 -1.993193 6 N px 134 1.977408 6 N py
Vector 78 Occ=0.000000D+00 E= 2.990674D-02
MO Center= -1.0D-01, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.817740 6 N s 196 22.213208 9 C s
159 -21.857234 7 N s 41 -16.817078 2 N s
108 16.671409 5 C pz 105 -15.996860 5 C s
107 -7.831120 5 C py 135 -7.451264 6 N pz
106 -6.327923 5 C px 250 4.939943 11 N s
Vector 79 Occ=0.000000D+00 E= 3.626616D-02
MO Center= 7.8D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.926676 7 N s 132 7.314422 6 N s
106 -3.636013 5 C px 197 2.622564 9 C px
224 -2.190888 10 O px 41 -2.175195 2 N s
199 2.100809 9 C pz 162 -2.056457 7 N pz
42 1.824425 2 N px 68 1.745956 3 O s
Vector 80 Occ=0.000000D+00 E= 4.139082D-02
MO Center= 8.4D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.376393 6 N py 43 4.982582 2 N py
266 4.678961 12 H s 252 4.437437 11 N py
250 -3.202787 11 N s 107 -3.164917 5 C py
14 2.938324 1 O s 105 2.774801 5 C s
192 -2.447185 9 C s 161 -2.396740 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630554D-02
MO Center= 4.2D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.087491 7 N s 132 30.174538 6 N s
41 22.542104 2 N s 108 -9.358703 5 C pz
196 -9.028131 9 C s 135 -8.880250 6 N pz
162 -8.364773 7 N pz 14 -7.998955 1 O s
68 -6.194438 3 O s 44 5.883153 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.521099D-02
MO Center= 6.5D-01, 9.7D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.301632 2 N s 223 -7.668395 10 O s
134 4.951104 6 N py 196 -4.833716 9 C s
162 -4.763797 7 N pz 105 4.703439 5 C s
43 4.413467 2 N py 68 -3.834208 3 O s
160 3.512697 7 N px 108 -3.416353 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.279486D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.697121 7 N s 132 -18.576180 6 N s
161 -14.114806 7 N py 250 -10.601430 11 N s
252 -8.557206 11 N py 43 6.437254 2 N py
162 5.040639 7 N pz 44 -4.915685 2 N pz
175 4.894085 8 H s 107 -4.502459 5 C py
Vector 84 Occ=0.000000D+00 E= 8.802367D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.034383 7 N s 132 41.725782 6 N s
105 -23.072443 5 C s 196 21.641313 9 C s
135 -12.268798 6 N pz 162 -11.590093 7 N pz
199 10.472874 9 C pz 108 8.532378 5 C pz
134 7.777045 6 N py 160 6.939513 7 N px
Vector 85 Occ=0.000000D+00 E= 8.918612D-02
MO Center= 5.1D-01, 2.2D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.666419 7 N s 196 25.405150 9 C s
105 -24.902916 5 C s 132 -20.792417 6 N s
108 13.389638 5 C pz 14 -11.018087 1 O s
135 10.539145 6 N pz 134 -9.603599 6 N py
162 8.922990 7 N pz 42 8.876421 2 N px
Vector 86 Occ=0.000000D+00 E= 9.409406D-02
MO Center= 5.6D-01, 6.5D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.776703 7 N s 252 -6.173162 11 N py
105 5.728246 5 C s 266 -4.872766 12 H s
196 -4.224028 9 C s 198 -4.239934 9 C py
132 -3.492675 6 N s 107 3.396850 5 C py
14 3.057436 1 O s 250 -2.965501 11 N s
Vector 87 Occ=0.000000D+00 E= 1.142113D-01
MO Center= 2.1D-01, 3.0D-01, -3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.678886 7 N s 132 -9.426481 6 N s
68 -4.805012 3 O s 135 2.951198 6 N pz
196 -2.782102 9 C s 162 2.634904 7 N pz
105 2.507409 5 C s 44 2.431812 2 N pz
14 1.929468 1 O s 134 -1.873239 6 N py
Vector 88 Occ=0.000000D+00 E= 1.197232D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.345497 2 N s 159 20.132842 7 N s
132 -19.598938 6 N s 68 -15.333255 3 O s
196 -15.273115 9 C s 14 -14.099144 1 O s
108 -11.056957 5 C pz 105 9.068930 5 C s
44 8.138805 2 N pz 107 7.385100 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538284D-01
MO Center= 4.8D-02, -2.2D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.984763 1 O s 159 -10.027094 7 N s
196 9.048706 9 C s 68 -8.421465 3 O s
132 7.259125 6 N s 43 6.878378 2 N py
105 -6.409647 5 C s 223 -6.406675 10 O s
42 -4.720239 2 N px 108 4.656527 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716573D-01
MO Center= -3.2D-01, -8.9D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.843347 7 N s 132 -38.462814 6 N s
68 -15.262835 3 O s 135 12.684338 6 N pz
196 -12.136175 9 C s 14 11.182937 1 O s
105 9.362097 5 C s 162 8.862979 7 N pz
43 8.596408 2 N py 108 -6.313690 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057861D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.556608 7 N s 132 11.951304 6 N s
14 -6.199525 1 O s 43 -5.775828 2 N py
68 5.392744 3 O s 42 4.371955 2 N px
135 -4.067765 6 N pz 276 -3.470010 13 H s
162 -3.228158 7 N pz 84 3.017057 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157527D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.402084 7 N s 41 12.064521 2 N s
132 -11.409801 6 N s 14 -6.779322 1 O s
196 -6.583480 9 C s 43 -6.488631 2 N py
108 -5.677806 5 C pz 135 5.587438 6 N pz
44 5.080622 2 N pz 134 -5.094765 6 N py
Vector 93 Occ=0.000000D+00 E= 2.423276D-01
MO Center= -1.1D-01, -2.6D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.852459 6 N s 159 -17.377815 7 N s
68 11.444546 3 O s 14 -8.175115 1 O s
41 -7.208292 2 N s 42 6.969442 2 N px
196 6.820649 9 C s 105 -6.490038 5 C s
43 -6.177423 2 N py 108 6.126449 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501200D-01
MO Center= 8.1D-02, -7.3D-01, -7.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.383144 11 N s 105 -7.184429 5 C s
14 6.124948 1 O s 252 -5.854082 11 N py
196 5.553139 9 C s 266 -5.578999 12 H s
253 4.858035 11 N pz 103 4.821255 5 C py
159 -4.799022 7 N s 43 4.366389 2 N py
Vector 95 Occ=0.000000D+00 E= 2.689928D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.047969 6 N s 159 -10.805330 7 N s
250 8.067533 11 N s 135 -5.889436 6 N pz
14 5.857296 1 O s 41 -4.880403 2 N s
42 -4.882458 2 N px 175 -4.418949 8 H s
44 4.029210 2 N pz 162 -3.818945 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.734768D-01
MO Center= 4.3D-01, 2.0D-01, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.207877 6 N s 196 2.752351 9 C s
276 -2.752077 13 H s 84 -2.624521 4 H s
175 -2.590655 8 H s 108 2.553144 5 C pz
101 2.501123 5 C s 253 2.424149 11 N pz
161 2.406552 7 N py 42 -2.327808 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760601D-01
MO Center= -1.2D-01, 5.7D-02, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.920627 3 O s 250 -4.039164 11 N s
14 -3.610791 1 O s 43 -2.981956 2 N py
42 2.953814 2 N px 101 2.912805 5 C s
266 2.351809 12 H s 159 -2.249431 7 N s
196 2.157569 9 C s 16 -1.408307 1 O py
Vector 98 Occ=0.000000D+00 E= 2.859495D-01
MO Center= 3.8D-01, 4.6D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.279713 11 N s 161 -7.562792 7 N py
175 7.383011 8 H s 266 -6.396400 12 H s
105 -6.029313 5 C s 159 -5.892309 7 N s
14 -3.788988 1 O s 104 3.606512 5 C pz
108 3.529937 5 C pz 246 3.383061 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001156D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.529321 1 O s 43 4.897836 2 N py
42 -4.839141 2 N px 68 -4.788607 3 O s
105 4.484653 5 C s 196 -3.756273 9 C s
44 2.629952 2 N pz 175 -2.591582 8 H s
106 2.164966 5 C px 161 2.143122 7 N py
Vector 100 Occ=0.000000D+00 E= 3.172125D-01
MO Center= 1.7D-01, 8.9D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.673416 2 N s 101 -6.117137 5 C s
104 -5.521427 5 C pz 266 -4.641674 12 H s
159 -4.253075 7 N s 108 -4.114630 5 C pz
252 -4.091807 11 N py 37 3.847610 2 N s
192 3.739918 9 C s 251 3.478002 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293392D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.571528 7 N s 105 -8.257541 5 C s
132 -6.079099 6 N s 196 5.543662 9 C s
135 4.924181 6 N pz 250 -4.445255 11 N s
134 -3.594337 6 N py 107 -3.405007 5 C py
198 -2.884867 9 C py 128 2.411326 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393560D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.520501 2 N s 162 1.443535 7 N pz
159 1.309544 7 N s 134 -0.995361 6 N py
160 0.965563 7 N px 266 -0.932308 12 H s
252 -0.857322 11 N py 84 -0.829992 4 H s
128 0.684391 6 N s 156 -0.641901 7 N px
Vector 103 Occ=0.000000D+00 E= 3.548749D-01
MO Center= 3.5D-02, 8.6D-02, -4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.377216 5 C s 250 6.738432 11 N s
159 -6.556001 7 N s 194 5.418121 9 C py
132 3.553742 6 N s 103 -3.131012 5 C py
68 -3.083851 3 O s 249 -2.938711 11 N pz
108 2.866466 5 C pz 37 -2.816577 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664961D-01
MO Center= -2.1D-01, -2.9D-01, 6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.735742 1 O s 43 5.644090 2 N py
250 5.538522 11 N s 41 -4.788668 2 N s
132 -3.425616 6 N s 195 -3.308090 9 C pz
105 -3.110045 5 C s 107 -3.098300 5 C py
159 3.043512 7 N s 252 2.895038 11 N py
Vector 105 Occ=0.000000D+00 E= 3.752202D-01
MO Center= 3.8D-03, 2.0D-01, -8.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.898850 2 N s 196 -8.066158 9 C s
14 -6.858996 1 O s 68 -6.573089 3 O s
104 5.474939 5 C pz 105 5.000771 5 C s
192 4.629121 9 C s 108 -3.965502 5 C pz
102 -3.278999 5 C px 43 -3.144567 2 N py
Vector 106 Occ=0.000000D+00 E= 3.811064D-01
MO Center= -1.4D-01, 4.1D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.682418 5 C s 105 5.230556 5 C s
68 -4.102161 3 O s 103 -3.864222 5 C py
250 -3.609168 11 N s 44 3.174447 2 N pz
107 -2.955022 5 C py 162 2.881052 7 N pz
128 2.763948 6 N s 253 -2.763153 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.162733D-01
MO Center= 7.8D-02, -7.1D-02, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.123726 5 C s 196 -13.145796 9 C s
101 11.038745 5 C s 108 -9.710762 5 C pz
250 -7.719025 11 N s 132 -7.252487 6 N s
44 5.906785 2 N pz 223 5.769822 10 O s
14 5.330036 1 O s 106 5.101122 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205212D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.585450 2 N s 250 -3.141776 11 N s
104 -2.671421 5 C pz 252 -2.609273 11 N py
161 -2.491379 7 N py 155 2.160455 7 N s
175 2.161380 8 H s 160 2.112257 7 N px
128 -1.949300 6 N s 251 1.950744 11 N px
Vector 109 Occ=0.000000D+00 E= 4.346079D-01
MO Center= -1.1D-01, 2.5D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.764957 2 N s 252 -7.189795 11 N py
161 -6.594182 7 N py 159 -5.751676 7 N s
134 5.653100 6 N py 101 5.570338 5 C s
175 5.114366 8 H s 250 -4.942805 11 N s
128 -4.839841 6 N s 68 -4.769496 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494314D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.897381 2 N py 159 -4.595340 7 N s
41 4.388608 2 N s 135 -3.730078 6 N pz
101 -3.244200 5 C s 42 -3.175290 2 N px
132 2.822050 6 N s 134 2.827640 6 N py
68 -2.786466 3 O s 192 -2.592781 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593578D-01
MO Center= -1.7D-01, 1.1D-02, 7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.303434 9 C s 223 -6.276590 10 O s
192 5.888842 9 C s 43 -4.420141 2 N py
105 -4.274166 5 C s 68 4.137890 3 O s
101 4.063256 5 C s 132 -4.014398 6 N s
108 3.785122 5 C pz 195 -3.655460 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810352D-01
MO Center= 3.3D-01, -3.9D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.081600 9 C s 196 6.399312 9 C s
223 -6.331123 10 O s 250 -6.085435 11 N s
101 5.710992 5 C s 103 3.660137 5 C py
252 -3.638741 11 N py 219 -3.534690 10 O s
248 -3.045791 11 N py 195 -2.931945 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852914D-01
MO Center= -6.5D-02, 3.5D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.651038 2 N px 10 -1.372768 1 O s
250 -1.364571 11 N s 132 -1.273847 6 N s
159 1.178529 7 N s 156 1.141981 7 N px
253 1.138524 11 N pz 105 1.132178 5 C s
129 -1.134206 6 N px 161 -1.068623 7 N py
Vector 114 Occ=0.000000D+00 E= 4.920818D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.412634 6 N s 159 -20.079010 7 N s
41 -12.062904 2 N s 196 8.441294 9 C s
135 -8.254308 6 N pz 108 5.818034 5 C pz
103 -5.665369 5 C py 162 -5.111466 7 N pz
105 -4.032997 5 C s 133 3.934663 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089692D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.186891 7 N s 132 -11.946141 6 N s
105 7.764830 5 C s 41 -4.915927 2 N s
196 -4.932399 9 C s 101 4.786685 5 C s
135 3.418339 6 N pz 161 -3.295605 7 N py
128 -3.230892 6 N s 68 -2.995872 3 O s
Vector 116 Occ=0.000000D+00 E= 5.195940D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.093814 6 N s 159 -17.621720 7 N s
223 -7.497305 10 O s 162 -5.985019 7 N pz
135 -5.259378 6 N pz 250 5.004887 11 N s
105 -4.813626 5 C s 195 -4.794776 9 C pz
134 4.242772 6 N py 41 4.074081 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329802D-01
MO Center= 3.7D-01, 5.9D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.373024 7 N s 132 -11.032365 6 N s
192 -8.325327 9 C s 41 -7.377046 2 N s
196 -7.179360 9 C s 250 6.890031 11 N s
105 4.097313 5 C s 161 -3.958283 7 N py
157 -3.866307 7 N py 195 -3.174468 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499005D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.939594 7 N s 132 -5.088475 6 N s
196 -2.377876 9 C s 192 -2.257742 9 C s
223 1.651348 10 O s 162 1.611045 7 N pz
135 1.570152 6 N pz 134 -1.338595 6 N py
102 -1.295016 5 C px 41 -1.177482 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633430D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.980798 7 N s 132 -3.410701 6 N s
196 -2.303522 9 C s 194 -2.146295 9 C py
248 1.581096 11 N py 249 1.417364 11 N pz
101 -1.409842 5 C s 67 1.396211 3 O pz
108 -1.384772 5 C pz 156 1.353442 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906643D-01
MO Center= 5.5D-02, -2.0D-02, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.681915 7 N s 132 -11.915161 6 N s
41 -9.186960 2 N s 250 5.782270 11 N s
155 -5.499261 7 N s 162 3.841016 7 N pz
246 -3.443472 11 N s 68 3.306575 3 O s
108 3.206462 5 C pz 130 3.208313 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978299D-01
MO Center= -7.1D-01, -6.2D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.229554 7 N s 37 3.060017 2 N s
196 2.567178 9 C s 132 2.401002 6 N s
101 -2.165587 5 C s 68 2.094378 3 O s
108 1.714436 5 C pz 103 1.594763 5 C py
71 1.530641 3 O pz 106 -1.522858 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267695D-01
MO Center= 9.5D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.459338 6 N s 159 -5.934915 7 N s
43 5.689861 2 N py 104 -5.321121 5 C pz
105 -4.977950 5 C s 14 4.925457 1 O s
196 4.812760 9 C s 250 -4.492245 11 N s
101 -3.924247 5 C s 252 -3.628373 11 N py
Vector 123 Occ=0.000000D+00 E= 6.418946D-01
MO Center= 7.1D-02, 2.4D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.373710 6 N s 161 -4.849671 7 N py
250 -4.753921 11 N s 155 -4.266285 7 N s
252 -4.208299 11 N py 175 3.618605 8 H s
266 -3.080395 12 H s 68 -2.799532 3 O s
64 -2.736538 3 O s 42 -2.472938 2 N px
Vector 124 Occ=0.000000D+00 E= 6.491303D-01
MO Center= -1.4D-01, 1.6D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.751162 6 N s 159 -19.324014 7 N s
196 10.233982 9 C s 105 -8.734735 5 C s
192 6.198311 9 C s 246 -5.008055 11 N s
103 -4.516701 5 C py 108 4.382680 5 C pz
162 -4.272921 7 N pz 135 -4.112664 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805348D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.009460 2 N s 132 -4.374598 6 N s
68 3.924729 3 O s 103 3.223865 5 C py
107 3.231100 5 C py 38 2.721630 2 N px
67 -2.605298 3 O pz 14 -2.495615 1 O s
11 -2.380061 1 O px 192 -2.366631 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901307D-01
MO Center= 4.7D-01, 7.8D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.510838 11 N s 196 3.453543 9 C s
195 3.330741 9 C pz 155 -3.053127 7 N s
105 -2.579141 5 C s 14 -2.543461 1 O s
252 -2.523142 11 N py 192 2.406609 9 C s
246 -2.377065 11 N s 132 2.313431 6 N s
Vector 127 Occ=0.000000D+00 E= 6.969094D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.681839 1 O s 41 -5.668128 2 N s
132 4.743579 6 N s 195 -4.701666 9 C pz
223 -4.425223 10 O s 43 4.082772 2 N py
103 -3.921849 5 C py 101 -3.693432 5 C s
39 3.633758 2 N py 107 -3.494927 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022771D-01
MO Center= 7.0D-02, -5.1D-01, 4.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.818688 5 C s 246 -6.728129 11 N s
159 5.789625 7 N s 196 5.264114 9 C s
105 -3.858586 5 C s 132 -3.625937 6 N s
41 -3.555350 2 N s 108 2.770277 5 C pz
40 2.676420 2 N pz 175 -2.181563 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170089D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.208589 7 N s 132 -12.377866 6 N s
196 -9.098029 9 C s 161 -6.971882 7 N py
105 6.366658 5 C s 101 5.977864 5 C s
250 -4.967246 11 N s 41 4.902328 2 N s
108 -4.867254 5 C pz 37 -4.306642 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284862D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.810078 6 N s 41 5.207864 2 N s
159 -5.161780 7 N s 108 -5.129596 5 C pz
196 -4.694701 9 C s 192 -3.531853 9 C s
250 -3.516647 11 N s 68 -3.339976 3 O s
106 3.287489 5 C px 103 -3.044251 5 C py
Vector 131 Occ=0.000000D+00 E= 7.425008D-01
MO Center= -7.0D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.233561 1 O s 196 -5.644308 9 C s
68 -4.704955 3 O s 192 -4.371113 9 C s
105 3.750330 5 C s 39 3.578719 2 N py
43 3.494796 2 N py 132 -3.068431 6 N s
108 -3.011740 5 C pz 250 2.980104 11 N s
Vector 132 Occ=0.000000D+00 E= 7.708135D-01
MO Center= -3.6D-01, -2.3D-01, 7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.760746 7 N s 132 -11.310009 6 N s
101 6.547905 5 C s 135 5.671764 6 N pz
134 -4.395617 6 N py 162 3.707780 7 N pz
68 -3.303716 3 O s 38 -3.153341 2 N px
246 -2.912485 11 N s 196 2.528847 9 C s
Vector 133 Occ=0.000000D+00 E= 7.862567D-01
MO Center= 1.8D-01, -6.7D-02, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.243936 6 N s 159 -11.681359 7 N s
192 5.119957 9 C s 101 -4.621078 5 C s
68 4.328973 3 O s 14 -4.225717 1 O s
135 -3.560032 6 N pz 43 -3.041380 2 N py
38 2.641582 2 N px 162 -2.552806 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.966403D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.139209 6 N s 159 -10.389330 7 N s
101 6.272741 5 C s 246 -5.004052 11 N s
44 4.654629 2 N pz 68 -4.468985 3 O s
161 4.362866 7 N py 43 -2.887024 2 N py
42 -2.774892 2 N px 155 2.769516 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125294D-01
MO Center= 8.7D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.268446 3 O s 132 3.628169 6 N s
159 -3.338002 7 N s 42 2.675765 2 N px
41 -2.268354 2 N s 44 -1.984955 2 N pz
192 1.921069 9 C s 220 1.923554 10 O px
106 -1.735132 5 C px 250 -1.516728 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154886D-01
MO Center= 1.4D-01, -9.2D-02, 1.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.877976 1 O s 37 -5.501719 2 N s
132 4.984605 6 N s 159 -4.704513 7 N s
41 -4.593282 2 N s 43 2.512349 2 N py
10 2.330572 1 O s 101 2.340747 5 C s
192 -2.307933 9 C s 39 2.222385 2 N py
Vector 137 Occ=0.000000D+00 E= 8.233562D-01
MO Center= 1.2D+00, 6.0D-01, -2.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.244108 9 C s 105 8.566893 5 C s
196 -7.054543 9 C s 159 6.398152 7 N s
223 -6.065584 10 O s 132 -5.925479 6 N s
219 -5.142220 10 O s 199 -4.500083 9 C pz
104 -4.410200 5 C pz 108 -4.411560 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446563D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.100267 5 C s 246 -3.576731 11 N s
196 -3.130357 9 C s 101 3.015206 5 C s
198 2.787726 9 C py 103 -2.388218 5 C py
192 2.176236 9 C s 108 -2.099758 5 C pz
132 -2.082256 6 N s 221 1.929712 10 O py
Vector 139 Occ=0.000000D+00 E= 8.605553D-01
MO Center= 1.9D-01, 5.7D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.302375 7 N s 132 -2.120562 6 N s
105 -2.051859 5 C s 196 1.882908 9 C s
14 -1.715421 1 O s 37 1.530946 2 N s
134 -1.372955 6 N py 135 1.275409 6 N pz
43 -1.201376 2 N py 102 -1.133227 5 C px
Vector 140 Occ=0.000000D+00 E= 9.005866D-01
MO Center= 1.1D-01, 7.3D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.816637 6 N s 159 -12.455906 7 N s
105 -6.804874 5 C s 196 6.474382 9 C s
155 6.411134 7 N s 128 -6.023773 6 N s
103 5.834336 5 C py 250 5.696494 11 N s
41 -4.943790 2 N s 108 4.721918 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084902D-01
MO Center= -1.7D-01, -4.6D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.264625 7 N s 132 9.541278 6 N s
101 5.941020 5 C s 68 4.018167 3 O s
246 -3.820045 11 N s 135 -3.133082 6 N pz
37 -2.977759 2 N s 162 -2.229660 7 N pz
67 -2.143355 3 O pz 43 -2.038686 2 N py
Vector 142 Occ=0.000000D+00 E= 9.348990D-01
MO Center= -1.9D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.487972 5 C s 192 -5.916610 9 C s
104 -5.321170 5 C pz 249 -5.205538 11 N pz
128 -4.940240 6 N s 196 3.836442 9 C s
155 3.681103 7 N s 195 -3.543745 9 C pz
37 3.418712 2 N s 247 3.308929 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588713D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.654129 7 N s 37 -5.722917 2 N s
104 5.360330 5 C pz 132 -5.025320 6 N s
246 4.675615 11 N s 250 4.406218 11 N s
196 -4.278046 9 C s 105 3.758411 5 C s
192 -3.127482 9 C s 41 -3.105161 2 N s
Vector 144 Occ=0.000000D+00 E= 9.885267D-01
MO Center= -1.7D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.727827 7 N s 132 -5.701223 6 N s
192 -4.582595 9 C s 101 4.323172 5 C s
246 4.171284 11 N s 128 -3.084873 6 N s
250 2.830260 11 N s 155 2.305999 7 N s
37 -2.285689 2 N s 276 -2.049014 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004952D+00
MO Center= -1.2D-02, -2.4D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.376682 9 C s 101 8.224917 5 C s
159 7.109512 7 N s 132 -6.372250 6 N s
249 -5.882186 11 N pz 128 3.479653 6 N s
103 -3.426287 5 C py 41 -3.153382 2 N s
105 3.064020 5 C s 68 2.726220 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021702D+00
MO Center= 1.1D-01, 2.8D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.831172 7 N s 132 -6.148873 6 N s
128 5.953602 6 N s 194 -4.405555 9 C py
158 -4.350931 7 N pz 161 -4.185294 7 N py
156 2.903251 7 N px 192 -2.894385 9 C s
155 -2.878715 7 N s 252 -2.888776 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036394D+00
MO Center= 1.9D-01, 1.5D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.354376 7 N s 192 -2.789446 9 C s
175 -2.033846 8 H s 132 -1.930259 6 N s
101 1.889018 5 C s 252 1.791303 11 N py
266 1.778428 12 H s 158 -1.572214 7 N pz
42 -1.539320 2 N px 161 1.522935 7 N py
Vector 148 Occ=0.000000D+00 E= 1.053810D+00
MO Center= 2.2D-01, 7.4D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.291130 6 N s 158 -5.424827 7 N pz
41 -4.032949 2 N s 192 -4.019696 9 C s
156 3.488980 7 N px 159 3.107505 7 N s
68 3.019494 3 O s 266 3.014734 12 H s
194 -2.916643 9 C py 252 2.701581 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074533D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.062469 11 N s 250 6.087307 11 N s
194 4.728799 9 C py 266 -3.955449 12 H s
101 3.114304 5 C s 192 -2.801515 9 C s
253 -2.767535 11 N pz 175 2.642186 8 H s
41 -2.436626 2 N s 37 -2.309363 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083403D+00
MO Center= 6.8D-02, 1.1D-01, -2.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.231662 5 C s 159 4.743288 7 N s
155 3.746585 7 N s 128 -3.406133 6 N s
246 -3.404773 11 N s 250 -3.067404 11 N s
132 -2.992436 6 N s 249 -2.521331 11 N pz
175 -2.482840 8 H s 158 2.454831 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.130059D+00
MO Center= -2.1D-01, -3.2D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.827680 9 C s 41 4.042004 2 N s
248 -3.969713 11 N py 68 -3.419988 3 O s
103 3.385555 5 C py 155 3.399305 7 N s
249 2.934479 11 N pz 39 -2.763441 2 N py
194 -2.775118 9 C py 101 -2.495169 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169564D+00
MO Center= 2.2D-01, 5.2D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.309839 6 N s 41 -5.287999 2 N s
159 -4.945554 7 N s 14 4.759642 1 O s
101 3.893943 5 C s 175 -3.570570 8 H s
103 -3.120248 5 C py 43 2.805701 2 N py
249 -2.758539 11 N pz 219 -2.721714 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179723D+00
MO Center= 1.8D-01, 5.8D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.256686 2 N s 132 2.406070 6 N s
68 -1.730035 3 O s 159 -1.612615 7 N s
14 -1.578630 1 O s 44 1.570083 2 N pz
175 -1.313219 8 H s 249 -1.261306 11 N pz
219 -1.250265 10 O s 266 -1.227667 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232090D+00
MO Center= -4.0D-01, -1.4D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.424435 3 O s 41 -7.176467 2 N s
132 4.663500 6 N s 159 -3.621001 7 N s
42 3.158778 2 N px 64 -3.170403 3 O s
248 -3.012177 11 N py 250 -2.985656 11 N s
194 -2.664700 9 C py 44 -2.413553 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242392D+00
MO Center= -6.5D-02, -4.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.823508 2 N s 14 -9.166760 1 O s
68 -3.769649 3 O s 10 3.477480 1 O s
132 -3.444432 6 N s 159 3.162107 7 N s
43 -2.977878 2 N py 108 -2.800853 5 C pz
196 -2.525119 9 C s 64 2.491255 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266641D+00
MO Center= 2.8D-01, 4.3D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.465213 2 N s 14 -3.611690 1 O s
157 -3.294372 7 N py 192 -3.300201 9 C s
159 3.254452 7 N s 161 -3.197074 7 N py
196 -3.092842 9 C s 250 -3.068441 11 N s
132 -2.973216 6 N s 10 2.714789 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278773D+00
MO Center= -3.7D-02, -3.2D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.637166 1 O s 192 -7.224781 9 C s
43 6.775760 2 N py 68 -5.817384 3 O s
41 -5.716395 2 N s 101 -4.944735 5 C s
155 4.097719 7 N s 42 -4.049268 2 N px
157 -3.444973 7 N py 248 3.415101 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308670D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.840496 9 C s 159 5.757804 7 N s
105 4.918877 5 C s 132 -4.712261 6 N s
175 -3.683414 8 H s 157 3.400092 7 N py
161 3.304773 7 N py 103 2.972636 5 C py
135 2.977388 6 N pz 246 2.965620 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316787D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.041914 9 C s 68 -4.571768 3 O s
246 -4.241718 11 N s 41 3.744457 2 N s
37 3.617840 2 N s 248 -3.118864 11 N py
219 -2.974927 10 O s 250 -2.199517 11 N s
252 -1.894084 11 N py 43 1.674302 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324817D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.366221 2 N s 68 -7.359603 3 O s
192 4.262585 9 C s 132 -4.193132 6 N s
159 3.683654 7 N s 219 -3.342657 10 O s
104 -2.905696 5 C pz 64 2.522999 3 O s
108 -2.514754 5 C pz 252 -2.325640 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358730D+00
MO Center= 1.2D-01, 1.2D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.908980 2 N s 101 -7.434374 5 C s
192 6.873475 9 C s 104 -5.761091 5 C pz
103 5.183572 5 C py 219 -5.136891 10 O s
40 -4.644516 2 N pz 41 3.591662 2 N s
105 -3.379931 5 C s 195 -2.830382 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366362D+00
MO Center= -1.4D-01, -5.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.404834 2 N s 104 -8.219371 5 C pz
101 -8.083613 5 C s 68 5.479484 3 O s
39 4.937393 2 N py 105 -4.950515 5 C s
102 4.416082 5 C px 196 4.253800 9 C s
159 -3.801912 7 N s 40 -3.774507 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393331D+00
MO Center= 3.3D-01, 9.1D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.740587 6 N s 68 7.396550 3 O s
14 -6.857613 1 O s 219 -6.711096 10 O s
159 -6.443590 7 N s 195 -5.849912 9 C pz
43 -5.627857 2 N py 192 5.172865 9 C s
223 -4.587048 10 O s 128 -4.513786 6 N s
Vector 164 Occ=0.000000D+00 E= 1.395195D+00
MO Center= 1.7D-03, 9.2D-02, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.258392 5 C s 128 -5.711236 6 N s
14 3.897751 1 O s 68 -3.674837 3 O s
192 3.007565 9 C s 246 -2.978536 11 N s
158 2.962081 7 N pz 248 -2.945061 11 N py
266 -2.900058 12 H s 252 -2.859798 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444597D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.372246 5 C s 246 -5.689306 11 N s
103 -4.677628 5 C py 40 3.648616 2 N pz
249 -3.578080 11 N pz 37 -3.330079 2 N s
38 -3.157201 2 N px 250 -3.138428 11 N s
102 2.734109 5 C px 104 -2.491311 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476512D+00
MO Center= -2.6D-01, -4.0D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.381697 5 C s 128 -7.523865 6 N s
37 -5.557708 2 N s 155 3.982691 7 N s
41 -2.864552 2 N s 132 -2.776644 6 N s
131 2.746524 6 N pz 40 2.063754 2 N pz
252 -2.021254 11 N py 161 -1.951757 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504058D+00
MO Center= 3.6D-01, 6.1D-01, -8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.571500 6 N s 101 -5.575248 5 C s
155 -4.371958 7 N s 105 -3.411104 5 C s
196 3.197520 9 C s 37 3.008892 2 N s
246 -3.021720 11 N s 132 2.610097 6 N s
219 -2.525737 10 O s 41 -2.506436 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542389D+00
MO Center= 1.8D-01, -2.4D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.160247 5 C s 37 6.758264 2 N s
41 5.649199 2 N s 265 -4.268720 12 H s
246 4.177662 11 N s 250 -3.779501 11 N s
155 3.696156 7 N s 159 -3.457146 7 N s
195 3.250859 9 C pz 248 -3.227748 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603957D+00
MO Center= -1.1D-01, 1.3D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.317558 5 C s 246 -7.967719 11 N s
192 6.790014 9 C s 132 -5.216234 6 N s
159 4.739053 7 N s 128 -4.648407 6 N s
103 3.304752 5 C py 248 -3.229274 11 N py
130 3.158893 6 N py 250 -2.848674 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620416D+00
MO Center= -3.4D-01, -3.7D-01, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.055534 6 N s 128 5.730785 6 N s
246 -4.895336 11 N s 103 -4.728605 5 C py
159 -4.633182 7 N s 192 3.114487 9 C s
37 -2.807564 2 N s 130 -2.777425 6 N py
195 2.654104 9 C pz 155 -2.338520 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628300D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.565146 7 N s 192 -10.880670 9 C s
246 10.149941 11 N s 128 -7.520495 6 N s
195 -6.534016 9 C pz 132 -5.460510 6 N s
103 5.015399 5 C py 250 4.581739 11 N s
193 3.815913 9 C px 101 -3.734625 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659194D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.706898 11 N s 159 6.945296 7 N s
132 -6.655974 6 N s 192 -4.352676 9 C s
155 -4.153388 7 N s 101 -3.599009 5 C s
105 -3.187303 5 C s 161 -2.937368 7 N py
265 -2.680642 12 H s 162 2.483695 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694957D+00
MO Center= -2.7D-01, 3.1D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.321150 7 N s 132 -15.370245 6 N s
155 -12.107855 7 N s 128 11.004718 6 N s
246 5.621271 11 N s 196 -5.566394 9 C s
135 5.426379 6 N pz 131 -4.979941 6 N pz
158 -4.494297 7 N pz 162 4.219009 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738303D+00
MO Center= -1.7D-01, 6.0D-01, 1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.634104 11 N s 174 4.149732 8 H s
195 -3.233613 9 C pz 157 -3.168640 7 N py
155 -3.091858 7 N s 161 -3.101240 7 N py
132 3.001136 6 N s 101 -2.863826 5 C s
196 -2.711720 9 C s 192 -2.669767 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762191D+00
MO Center= 2.5D-02, -3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.034154 2 N s 101 -2.556085 5 C s
250 -2.076802 11 N s 192 2.035160 9 C s
64 -1.902940 3 O s 104 -1.795286 5 C pz
44 -1.598322 2 N pz 39 1.480753 2 N py
10 -1.413300 1 O s 196 1.385747 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786322D+00
MO Center= 5.8D-01, 3.1D-02, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.984007 13 H s 10 2.848798 1 O s
192 -2.356540 9 C s 101 2.146550 5 C s
37 -2.088507 2 N s 155 1.737807 7 N s
11 -1.653807 1 O px 207 -1.556996 9 C d 0
128 -1.286677 6 N s 196 -1.261118 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805401D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.445730 7 N s 128 6.373967 6 N s
155 -5.262952 7 N s 132 -4.520812 6 N s
275 3.577651 13 H s 131 -3.099029 6 N pz
37 -3.012137 2 N s 68 -3.009242 3 O s
64 2.790326 3 O s 104 2.640010 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866098D+00
MO Center= -1.0D-02, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.676834 6 N s 41 -4.416155 2 N s
250 4.135103 11 N s 83 3.985491 4 H s
64 -3.951701 3 O s 159 -3.699860 7 N s
108 3.616358 5 C pz 174 3.507899 8 H s
195 -3.516473 9 C pz 219 -3.516172 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907832D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.265703 5 C s 250 -5.023123 11 N s
37 -4.471190 2 N s 159 4.198374 7 N s
265 -4.172072 12 H s 105 3.690650 5 C s
10 3.622122 1 O s 103 -3.495346 5 C py
40 2.834866 2 N pz 275 -2.719729 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950138D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.278943 6 N s 83 3.916277 4 H s
275 3.682141 13 H s 10 -3.535963 1 O s
101 3.345294 5 C s 64 -3.248722 3 O s
155 2.268833 7 N s 67 -2.094981 3 O pz
104 -2.062921 5 C pz 265 -2.018838 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007122D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.996302 1 O s 39 5.569021 2 N py
37 -3.762489 2 N s 41 3.541459 2 N s
12 3.094405 1 O py 38 -2.705550 2 N px
103 -2.708400 5 C py 128 2.443657 6 N s
159 2.274166 7 N s 64 -2.039248 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047250D+00
MO Center= -1.1D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.404368 3 O s 41 6.852028 2 N s
37 -6.744177 2 N s 38 3.832476 2 N px
40 -3.725365 2 N pz 65 3.423844 3 O px
246 2.612017 11 N s 103 2.574494 5 C py
196 -2.478526 9 C s 39 -2.359000 2 N py
Vector 183 Occ=0.000000D+00 E= 2.145980D+00
MO Center= -2.8D-01, -1.0D+00, 8.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.904005 2 N s 37 -4.057898 2 N s
68 -3.285619 3 O s 196 -3.023002 9 C s
108 -2.696814 5 C pz 159 -2.347428 7 N s
12 2.267611 1 O py 10 2.182380 1 O s
83 2.100725 4 H s 132 2.089778 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170174D+00
MO Center= 3.8D-01, 4.2D-01, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.074198 2 N s 206 -1.804575 9 C d -1
132 -1.787566 6 N s 14 -1.595256 1 O s
107 1.595706 5 C py 249 1.600181 11 N pz
115 -1.579129 5 C d -1 174 -1.563378 8 H s
221 -1.563631 10 O py 196 -1.412981 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210806D+00
MO Center= -1.0D-01, -4.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.500183 6 N s 159 -2.928052 7 N s
196 2.398356 9 C s 10 2.085814 1 O s
105 -1.932760 5 C s 246 -1.818902 11 N s
64 -1.755657 3 O s 118 1.752083 5 C d 2
103 -1.620396 5 C py 116 1.566792 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280179D+00
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.778776 10 O s 192 9.418808 9 C s
195 -5.001616 9 C pz 159 -4.785838 7 N s
222 -4.675583 10 O pz 223 -4.654471 10 O s
132 4.106954 6 N s 104 -3.486315 5 C pz
128 -3.181994 6 N s 155 2.960363 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322560D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061307 1 O s 43 2.871394 2 N py
192 -2.562752 9 C s 68 -2.098677 3 O s
219 1.718082 10 O s 67 1.428666 3 O pz
44 1.392169 2 N pz 107 -1.363466 5 C py
41 -1.333718 2 N s 12 1.196302 1 O py
Vector 188 Occ=0.000000D+00 E= 2.390931D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.415589 9 C px 41 1.095243 2 N s
14 -1.079423 1 O s 192 1.053215 9 C s
43 -0.958745 2 N py 185 -0.943364 9 C px
276 -0.855276 13 H s 42 0.754507 2 N px
191 0.728700 9 C pz 68 0.692368 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442473D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.154055 2 N s 68 -3.497567 3 O s
14 -2.924876 1 O s 37 1.897829 2 N s
101 -1.882785 5 C s 83 1.847106 4 H s
108 -1.777383 5 C pz 44 1.708602 2 N pz
107 1.613430 5 C py 275 1.598883 13 H s
Vector 190 Occ=0.000000D+00 E= 2.482040D+00
MO Center= -6.5D-02, -2.2D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.028811 3 O s 42 1.908449 2 N px
14 -1.721786 1 O s 43 -1.424032 2 N py
159 1.405663 7 N s 132 -1.264600 6 N s
98 1.134159 5 C px 250 -1.077444 11 N s
265 -1.007238 12 H s 155 -0.782345 7 N s
Vector 191 Occ=0.000000D+00 E= 2.601575D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.597724 7 N s 265 4.415183 12 H s
132 4.258787 6 N s 248 4.174092 11 N py
105 -3.811431 5 C s 101 -3.751752 5 C s
174 -3.765830 8 H s 157 3.515437 7 N py
250 2.827927 11 N s 196 2.102197 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776104D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.550961 7 N s 132 -7.520807 6 N s
250 6.675231 11 N s 192 -6.067903 9 C s
246 4.963922 11 N s 174 4.531506 8 H s
41 -4.346477 2 N s 157 -4.272677 7 N py
248 3.434196 11 N py 101 -3.061432 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832490D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.758845 11 N s 132 -0.742349 6 N s
128 -0.735402 6 N s 159 0.733164 7 N s
41 -0.678424 2 N s 200 0.670842 9 C d -2
275 0.509486 13 H s 109 -0.496850 5 C d -2
195 -0.445549 9 C pz 113 0.422248 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858414D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.619436 11 N s 132 -1.144339 6 N s
192 -1.053413 9 C s 64 1.011524 3 O s
159 1.011844 7 N s 103 0.887701 5 C py
41 0.862521 2 N s 38 0.681643 2 N px
10 -0.663900 1 O s 130 0.638757 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876374D+00
MO Center= 5.5D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.929277 11 N s 246 -3.033825 11 N s
159 -2.898247 7 N s 192 2.652044 9 C s
128 -2.442141 6 N s 132 2.369981 6 N s
155 2.378489 7 N s 105 -2.340016 5 C s
219 -2.072340 10 O s 196 1.890667 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912191D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.230964 7 N s 101 1.101661 5 C s
132 -0.929989 6 N s 192 -0.902477 9 C s
250 -0.658014 11 N s 135 0.636432 6 N pz
105 0.592400 5 C s 37 -0.583909 2 N s
200 -0.555259 9 C d -2 83 0.548896 4 H s
Vector 197 Occ=0.000000D+00 E= 2.942579D+00
MO Center= 3.2D-01, -1.3D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.414690 5 C s 128 -2.768333 6 N s
37 -2.294954 2 N s 41 2.218493 2 N s
155 2.049509 7 N s 246 -2.002869 11 N s
132 -1.548067 6 N s 190 -1.430601 9 C py
250 1.411204 11 N s 223 -1.347746 10 O s
Vector 198 Occ=0.000000D+00 E= 3.003763D+00
MO Center= 3.4D-01, 5.2D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.306363 7 N s 128 4.159495 6 N s
103 -2.799226 5 C py 37 -1.967835 2 N s
130 -1.796992 6 N py 249 -1.697362 11 N pz
250 -1.694246 11 N s 99 -1.659850 5 C py
190 1.554768 9 C py 41 1.506368 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009024D+00
MO Center= 4.6D-01, 4.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.649327 7 N s 128 -2.049275 6 N s
103 1.285574 5 C py 190 -1.083014 9 C py
249 1.019325 11 N pz 37 1.009385 2 N s
41 -1.005789 2 N s 130 0.960501 6 N py
250 0.872216 11 N s 99 0.827490 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083499D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.867874 7 N s 250 -2.075710 11 N s
101 1.973430 5 C s 157 -1.702918 7 N py
206 -1.575661 9 C d -1 194 -1.557719 9 C py
132 -1.437553 6 N s 161 -1.319882 7 N py
198 -1.183103 9 C py 174 1.094641 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119222D+00
MO Center= 4.4D-01, 1.0D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.042643 9 C s 128 2.829128 6 N s
132 2.766564 6 N s 37 -2.290685 2 N s
103 -2.213415 5 C py 265 2.207114 12 H s
248 2.005524 11 N py 159 -1.853629 7 N s
99 -1.795051 5 C py 250 1.478396 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133960D+00
MO Center= 1.9D-01, 7.0D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.470791 5 C s 159 -3.466637 7 N s
192 -3.315548 9 C s 249 -3.201749 11 N pz
104 -2.344119 5 C pz 132 2.279388 6 N s
41 -2.174637 2 N s 196 1.814078 9 C s
246 -1.798403 11 N s 247 1.760146 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183265D+00
MO Center= 2.0D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.889229 7 N px 148 -0.733596 7 N px
159 -0.712459 7 N s 154 0.587161 7 N pz
132 0.568256 6 N s 14 -0.520325 1 O s
177 0.499036 8 H px 125 0.486838 6 N px
129 -0.473280 6 N px 250 0.469410 11 N s
Vector 204 Occ=0.000000D+00 E= 3.224645D+00
MO Center= -1.7D-03, 7.2D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.224600 11 N s 250 3.081273 11 N s
248 2.706881 11 N py 101 -2.660400 5 C s
104 2.552077 5 C pz 37 -2.363197 2 N s
265 2.123780 12 H s 159 -2.038969 7 N s
40 1.876267 2 N pz 132 1.871011 6 N s
Vector 205 Occ=0.000000D+00 E= 3.234984D+00
MO Center= -1.1D-02, 5.2D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.046684 2 N s 250 -4.155689 11 N s
132 -3.860221 6 N s 248 -3.867163 11 N py
155 -2.675446 7 N s 196 -2.542226 9 C s
37 -2.425568 2 N s 161 -2.360299 7 N py
105 2.288108 5 C s 265 -2.275309 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302537D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435993 11 N s 219 -3.952908 10 O s
37 -3.522283 2 N s 195 -2.973836 9 C pz
248 2.887829 11 N py 191 -2.547314 9 C pz
104 2.012529 5 C pz 100 1.766853 5 C pz
155 1.688403 7 N s 194 1.576335 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332800D+00
MO Center= 6.8D-01, -6.0D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776309 11 N px 268 0.688801 12 H px
239 -0.639882 11 N px 246 0.627145 11 N s
38 -0.621390 2 N px 41 -0.604271 2 N s
248 0.567656 11 N py 250 0.548386 11 N s
132 0.495083 6 N s 245 0.495492 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398493D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.826629 2 N s 14 -1.217629 1 O s
38 1.179199 2 N px 34 -1.007539 2 N px
43 -0.947791 2 N py 132 0.919808 6 N s
101 -0.899623 5 C s 246 0.866274 11 N s
159 -0.829257 7 N s 36 -0.790930 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425642D+00
MO Center= -4.7D-01, -1.8D-01, 7.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.628941 2 N s 159 -2.552531 7 N s
246 2.560628 11 N s 132 2.194745 6 N s
101 -1.999013 5 C s 195 -1.099650 9 C pz
223 -1.103031 10 O s 135 -1.047038 6 N pz
250 0.886483 11 N s 68 -0.878491 3 O s
Vector 210 Occ=0.000000D+00 E= 3.433189D+00
MO Center= -3.1D-01, 5.2D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.383415 2 N s 246 1.535773 11 N s
159 -1.326038 7 N s 132 1.182982 6 N s
101 -1.102116 5 C s 108 -0.853742 5 C pz
68 -0.791108 3 O s 196 -0.777465 9 C s
125 0.770877 6 N px 14 -0.709969 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466758D+00
MO Center= -6.3D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.755235 7 N s 132 -3.018973 6 N s
135 1.937648 6 N pz 101 1.732963 5 C s
134 -1.417367 6 N py 39 -1.403590 2 N py
43 -1.115408 2 N py 252 1.102450 11 N py
246 1.066046 11 N s 265 -1.053646 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500722D+00
MO Center= 9.1D-02, 2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.091946 6 N s 159 -4.201573 7 N s
192 1.682650 9 C s 175 -1.510586 8 H s
161 1.487895 7 N py 162 -1.481904 7 N pz
219 -1.291013 10 O s 266 1.276182 12 H s
196 1.177492 9 C s 135 -1.116831 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537559D+00
MO Center= -6.8D-01, -5.4D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.609064 7 N s 41 -1.241506 2 N s
132 -1.061980 6 N s 250 -0.953131 11 N s
86 -0.866542 4 H px 266 0.865636 12 H s
44 -0.859193 2 N pz 104 0.826667 5 C pz
37 -0.774227 2 N s 249 0.766468 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565019D+00
MO Center= -2.1D-02, -2.6D-01, -5.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.701475 7 N s 132 -3.212959 6 N s
192 -1.418997 9 C s 249 1.315552 11 N pz
104 1.281668 5 C pz 266 1.224856 12 H s
247 -1.184814 11 N px 68 -1.114507 3 O s
219 1.053024 10 O s 135 0.995180 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575515D+00
MO Center= -1.1D-01, 2.2D-01, 6.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.071444 6 N s 159 -1.980145 7 N s
249 -1.013587 11 N pz 192 1.006480 9 C s
156 0.714976 7 N px 68 0.710239 3 O s
152 -0.707397 7 N px 246 -0.704678 11 N s
102 0.674611 5 C px 219 -0.656655 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629533D+00
MO Center= 6.5D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.096568 11 N px 249 0.849870 11 N pz
243 -0.832534 11 N px 268 0.723598 12 H px
239 0.640024 11 N px 159 0.622182 7 N s
132 -0.609256 6 N s 102 -0.541080 5 C px
271 -0.530700 12 H px 245 -0.515106 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635358D+00
MO Center= -3.1D-01, -3.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.844811 2 N s 132 3.209388 6 N s
159 -3.007655 7 N s 101 -2.860942 5 C s
105 -2.669794 5 C s 155 2.382016 7 N s
41 2.201034 2 N s 196 2.139961 9 C s
104 -1.994963 5 C pz 192 1.955188 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700496D+00
MO Center= 5.5D-03, -7.0D-02, 6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.024356 5 C s 37 -2.730417 2 N s
159 2.532577 7 N s 155 -2.268175 7 N s
192 2.095477 9 C s 266 -1.754482 12 H s
105 1.703084 5 C s 104 1.652780 5 C pz
115 -1.588103 5 C d -1 248 -1.590846 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719705D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.734794 7 N s 101 1.670383 5 C s
276 -1.654090 13 H s 14 1.368537 1 O s
246 -1.334465 11 N s 159 1.255800 7 N s
266 -1.233758 12 H s 41 -1.166464 2 N s
128 1.070355 6 N s 132 -1.015970 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730529D+00
MO Center= -3.5D-01, 4.8D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715908 2 N s 246 -2.353982 11 N s
192 2.084521 9 C s 159 -1.813242 7 N s
196 1.763018 9 C s 105 -1.621345 5 C s
104 -1.541887 5 C pz 14 -1.411833 1 O s
84 1.207979 4 H s 40 -1.179169 2 N pz
Vector 221 Occ=0.000000D+00 E= 3.743749D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.588460 11 N s 155 -2.519678 7 N s
132 2.498649 6 N s 192 2.331113 9 C s
159 -1.936362 7 N s 128 1.829038 6 N s
84 -1.698786 4 H s 103 -1.478646 5 C py
101 1.452958 5 C s 104 -1.373629 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.834955D+00
MO Center= 4.9D-01, 4.2D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.678382 9 C s 248 -2.810191 11 N py
246 -2.689390 11 N s 101 2.557556 5 C s
159 -2.098419 7 N s 196 1.963190 9 C s
132 1.948652 6 N s 157 1.863725 7 N py
128 -1.814365 6 N s 252 -1.729728 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849367D+00
MO Center= 3.3D-01, -1.0D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.613269 7 N s 132 5.319297 6 N s
101 -4.491082 5 C s 105 -2.750053 5 C s
249 2.738829 11 N pz 250 2.227098 11 N s
196 2.039717 9 C s 246 1.967433 11 N s
158 -1.861117 7 N pz 135 -1.812397 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916396D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.016669 6 N s 159 -4.276986 7 N s
246 -2.173326 11 N s 250 -2.006852 11 N s
192 1.715693 9 C s 196 1.661447 9 C s
128 1.637152 6 N s 10 -1.528441 1 O s
35 -1.450714 2 N py 155 -1.450997 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088356D+00
MO Center= -2.8D-01, 5.3D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.257749 6 N s 101 -2.568537 5 C s
159 2.221042 7 N s 155 -2.171909 7 N s
132 -1.444914 6 N s 158 -1.427640 7 N pz
246 -1.308840 11 N s 103 -1.271281 5 C py
41 1.244250 2 N s 131 -1.183024 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262630D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.746672 6 N s 159 5.016148 7 N s
155 -4.120983 7 N s 132 -3.919386 6 N s
37 -2.268389 2 N s 158 -2.024145 7 N pz
131 -1.671895 6 N pz 192 1.565266 9 C s
99 -1.499458 5 C py 41 1.395056 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315866D+00
MO Center= -5.0D-02, 1.4D+00, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.485235 6 N s 155 1.411899 7 N s
159 -1.396038 7 N s 128 -1.308139 6 N s
192 -1.178365 9 C s 196 1.075810 9 C s
105 -1.009283 5 C s 219 0.819547 10 O s
165 -0.658207 7 N d 0 174 -0.612494 8 H s
Vector 228 Occ=0.000000D+00 E= 4.322721D+00
MO Center= 2.7D-01, 1.2D+00, -8.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.225502 6 N s 159 -2.768099 7 N s
192 -2.307387 9 C s 196 2.059029 9 C s
105 -2.031359 5 C s 155 2.007326 7 N s
219 1.838492 10 O s 174 -1.450461 8 H s
128 -1.245100 6 N s 246 1.156725 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362969D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.767294 5 C s 37 -4.451637 2 N s
155 2.269885 7 N s 159 -2.102566 7 N s
103 -1.869191 5 C py 128 -1.641953 6 N s
40 1.470628 2 N pz 246 -1.459455 11 N s
158 1.405582 7 N pz 131 1.160014 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412862D+00
MO Center= -2.7D-01, 9.8D-01, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.560227 6 N d -2 163 0.452829 7 N d -2
140 -0.426170 6 N d 2 137 0.423076 6 N d -1
42 0.395027 2 N px 141 -0.390006 6 N d -2
10 0.347932 1 O s 275 -0.333546 13 H s
47 0.325051 2 N d 0 101 0.294154 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459328D+00
MO Center= 8.2D-02, -3.2D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.584515 11 N d 0 43 0.580909 2 N py
102 0.564011 5 C px 67 0.544566 3 O pz
39 0.517688 2 N py 14 0.494697 1 O s
54 0.484855 2 N d 2 10 0.480306 1 O s
49 -0.478997 2 N d 2 38 -0.444412 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484261D+00
MO Center= -2.1D-01, 1.1D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.664502 5 C s 41 0.651086 2 N s
45 0.552601 2 N d -2 50 -0.519235 2 N d -2
64 0.500063 3 O s 159 -0.369228 7 N s
46 0.361339 2 N d -1 40 -0.353359 2 N pz
136 0.327144 6 N d -2 103 0.319637 5 C py
Vector 233 Occ=0.000000D+00 E= 4.526792D+00
MO Center= -1.5D-01, 3.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.981427 5 C s 128 -4.786714 6 N s
103 1.826957 5 C py 155 1.810835 7 N s
246 -1.455862 11 N s 252 -1.240752 11 N py
130 1.089903 6 N py 37 -0.983961 2 N s
196 0.969113 9 C s 131 0.952953 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543212D+00
MO Center= -7.9D-02, 3.1D-01, 4.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.478325 5 C s 128 -1.117944 6 N s
41 -0.570539 2 N s 246 -0.566759 11 N s
129 -0.549385 6 N px 138 -0.489999 6 N d 0
47 0.484991 2 N d 0 170 0.477659 7 N d 0
158 0.472719 7 N pz 10 0.470301 1 O s
Vector 235 Occ=0.000000D+00 E= 4.573145D+00
MO Center= -9.8D-02, -8.9D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.972540 5 C s 37 -2.108204 2 N s
246 -2.048870 11 N s 128 -1.997850 6 N s
105 1.642792 5 C s 14 -1.268652 1 O s
9 -1.071386 1 O pz 192 1.007494 9 C s
43 -0.999233 2 N py 250 -0.992216 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576574D+00
MO Center= -6.1D-02, 6.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.386527 5 C s 105 1.335174 5 C s
41 1.247531 2 N s 196 -1.189804 9 C s
68 -1.109907 3 O s 128 -1.090450 6 N s
37 -1.023921 2 N s 108 -0.914631 5 C pz
42 -0.796557 2 N px 44 0.772812 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605645D+00
MO Center= -6.2D-01, -3.6D-01, 9.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.424676 5 C s 128 -2.838738 6 N s
105 2.561007 5 C s 196 -2.242190 9 C s
155 2.225440 7 N s 68 -1.720596 3 O s
159 -1.665604 7 N s 108 -1.433844 5 C pz
37 -1.410275 2 N s 42 -1.370751 2 N px
Vector 238 Occ=0.000000D+00 E= 4.624882D+00
MO Center= 3.4D-01, 4.9D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383601 6 N s 159 -2.937244 7 N s
155 2.668836 7 N s 246 -2.191989 11 N s
130 -1.588255 6 N py 134 1.527940 6 N py
135 -1.427835 6 N pz 131 1.347440 6 N pz
195 -1.259173 9 C pz 158 1.239100 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651102D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.964630 10 O px 212 -0.773117 10 O px
101 -0.694399 5 C s 220 -0.693946 10 O px
218 0.580281 10 O pz 214 -0.467731 10 O pz
43 0.444167 2 N py 222 -0.429889 10 O pz
52 0.408339 2 N d 0 224 0.398741 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676243D+00
MO Center= 3.3D-02, -1.1D-01, -5.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.631892 11 N s 101 -0.565296 5 C s
105 -0.547283 5 C s 108 0.538386 5 C pz
250 0.536784 11 N s 52 0.518009 2 N d 0
196 0.520377 9 C s 141 -0.510114 6 N d -2
114 -0.495259 5 C d -2 192 -0.485633 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691258D+00
MO Center= -2.9D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.196064 6 N s 159 -5.152797 7 N s
155 -2.073051 7 N s 37 -2.041476 2 N s
192 1.942655 9 C s 103 -1.583327 5 C py
130 -1.572213 6 N py 128 1.499925 6 N s
195 1.355894 9 C pz 162 -1.286936 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735341D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.006581 5 C s 216 0.777645 10 O px
105 0.646010 5 C s 37 -0.610082 2 N s
212 -0.607322 10 O px 132 -0.527192 6 N s
116 -0.520516 5 C d 0 259 -0.517296 11 N d -2
263 0.493969 11 N d 2 128 -0.482705 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770114D+00
MO Center= -4.2D-01, -6.0D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.136889 5 C s 105 1.320670 5 C s
246 -1.209620 11 N s 41 -1.061301 2 N s
159 1.006437 7 N s 132 -0.896935 6 N s
104 -0.853153 5 C pz 250 -0.719152 11 N s
44 0.685870 2 N pz 61 -0.622958 3 O px
Vector 244 Occ=0.000000D+00 E= 4.807117D+00
MO Center= 1.6D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.574878 7 N s 132 2.536087 6 N s
105 -2.248322 5 C s 128 -2.001288 6 N s
159 -1.942803 7 N s 192 -1.833330 9 C s
104 -1.439283 5 C pz 196 1.357173 9 C s
195 -1.272165 9 C pz 37 1.258356 2 N s
Vector 245 Occ=0.000000D+00 E= 4.830271D+00
MO Center= 4.2D-01, -1.9D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.676949 5 C s 41 -2.273780 2 N s
37 -1.948492 2 N s 128 -1.724157 6 N s
132 1.641206 6 N s 104 1.471269 5 C pz
40 1.316250 2 N pz 103 -1.147033 5 C py
155 1.146527 7 N s 260 1.028715 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882379D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.208627 5 C s 246 -1.538680 11 N s
41 -1.317083 2 N s 248 1.168061 11 N py
266 1.122448 12 H s 261 -0.984503 11 N d 0
196 0.952796 9 C s 37 -0.937452 2 N s
262 -0.865819 11 N d 1 249 -0.825316 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945310D+00
MO Center= -3.4D-01, 4.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.002470 2 N s 159 -1.860098 7 N s
128 -1.843762 6 N s 132 1.825393 6 N s
10 1.267402 1 O s 131 1.149338 6 N pz
104 -1.040797 5 C pz 39 0.954197 2 N py
103 0.943106 5 C py 100 -0.828718 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992640D+00
MO Center= -2.5D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.546324 6 N s 159 -3.479916 7 N s
155 2.117925 7 N s 246 2.099422 11 N s
158 1.926886 7 N pz 131 1.813751 6 N pz
130 -1.532855 6 N py 101 -1.512382 5 C s
128 -1.406980 6 N s 64 -1.303480 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997181D+00
MO Center= -2.5D-01, -8.6D-01, 7.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.606834 6 N s 159 -1.147614 7 N s
10 -1.106935 1 O s 132 1.066050 6 N s
103 -0.982008 5 C py 118 0.969730 5 C d 2
155 -0.959463 7 N s 260 -0.957925 11 N d -1
249 -0.945364 11 N pz 130 -0.916412 6 N py
Vector 250 Occ=0.000000D+00 E= 5.085554D+00
MO Center= 6.8D-02, 2.8D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.453322 5 C pz 265 2.261244 12 H s
155 -2.182951 7 N s 250 2.100672 11 N s
41 -2.057741 2 N s 37 -1.939277 2 N s
248 1.669546 11 N py 105 -1.642039 5 C s
108 1.443712 5 C pz 246 1.443971 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137869D+00
MO Center= 4.7D-01, 4.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.477090 7 N s 132 -2.537676 6 N s
194 -1.709149 9 C py 157 -1.695326 7 N py
174 1.610367 8 H s 37 -1.467340 2 N s
206 -1.319812 9 C d -1 250 -1.273702 11 N s
245 1.264057 11 N pz 161 -1.241703 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212661D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.047039 3 O s 159 1.859772 7 N s
132 -1.682271 6 N s 68 -1.641120 3 O s
100 -1.114083 5 C pz 36 -1.083175 2 N pz
83 -1.019497 4 H s 61 0.898764 3 O px
265 -0.868898 12 H s 115 0.855373 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329465D+00
MO Center= -1.1D-02, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933764 9 C s 14 1.770030 1 O s
155 -1.636192 7 N s 10 -1.581620 1 O s
68 -1.583279 3 O s 101 1.115882 5 C s
174 1.112610 8 H s 196 1.051443 9 C s
64 1.045923 3 O s 37 -1.034723 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420440D+00
MO Center= 9.5D-02, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.910995 7 N s 265 2.771388 12 H s
174 -2.548147 8 H s 128 -2.430198 6 N s
250 2.410781 11 N s 249 1.541304 11 N pz
248 1.518675 11 N py 14 1.432619 1 O s
172 -1.437346 7 N d 2 103 1.413704 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559672D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.114632 7 N s 132 4.653033 6 N s
246 -4.672451 11 N s 68 2.233717 3 O s
196 1.754703 9 C s 161 1.704223 7 N py
192 1.607695 9 C s 14 -1.472680 1 O s
128 1.400883 6 N s 64 -1.312043 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597422D+00
MO Center= -2.2D-01, 8.0D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.093814 6 N s 246 -1.745617 11 N s
103 -1.493917 5 C py 159 -1.474296 7 N s
154 -1.067965 7 N pz 132 1.002069 6 N s
127 -0.987622 6 N pz 153 0.991476 7 N py
14 -0.979796 1 O s 130 -0.960298 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768041D+00
MO Center= 6.3D-01, 2.3D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.316089 7 N s 132 5.181745 6 N s
219 -4.935258 10 O s 192 3.762271 9 C s
196 3.032562 9 C s 41 -2.258371 2 N s
105 -2.254857 5 C s 191 -2.213515 9 C pz
195 -1.927055 9 C pz 218 -1.693095 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823360D+00
MO Center= -7.9D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.461751 3 O pz 159 -1.430694 7 N s
132 1.339229 6 N s 219 1.221885 10 O s
68 1.209316 3 O s 34 -1.079953 2 N px
41 -1.030686 2 N s 36 0.935022 2 N pz
8 0.911128 1 O py 59 -0.860398 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858511D+00
MO Center= 2.3D-01, -4.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.614763 10 O s 192 -2.478819 9 C s
159 2.455145 7 N s 104 2.254696 5 C pz
132 -2.134162 6 N s 105 2.010865 5 C s
196 -1.900475 9 C s 37 -1.810031 2 N s
191 1.803575 9 C pz 246 1.694353 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411089D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854327 10 O d -2 228 0.561458 10 O d -1
231 -0.473061 10 O d 2 232 -0.456427 10 O d -2
233 -0.300133 10 O d -1 236 0.253385 10 O d 2
205 0.221166 9 C d -2 206 0.142631 9 C d -1
247 0.122181 11 N px 230 0.120752 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454521D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.830214 7 N s 10 0.700311 1 O s
40 0.693127 2 N pz 39 0.685148 2 N py
103 -0.670876 5 C py 72 0.602553 3 O d -2
38 -0.567733 2 N px 128 0.565965 6 N s
73 0.537608 3 O d -1 37 -0.512977 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467491D+00
MO Center= 8.3D-01, 6.9D-02, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.376026 9 C s 159 -1.265181 7 N s
101 1.228630 5 C s 132 1.103328 6 N s
41 -1.033844 2 N s 155 1.015066 7 N s
195 -0.997096 9 C pz 219 -0.965837 10 O s
105 -0.821980 5 C s 128 -0.795002 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478395D+00
MO Center= 2.1D-01, -1.1D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.115248 5 C s 105 1.738443 5 C s
246 -1.390882 11 N s 196 -1.188689 9 C s
37 -1.165609 2 N s 195 1.135047 9 C pz
219 1.060498 10 O s 155 -0.779807 7 N s
250 -0.779375 11 N s 41 -0.752080 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505978D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.048420 11 N s 41 -0.849745 2 N s
155 0.761297 7 N s 19 0.731425 1 O d -1
159 -0.731841 7 N s 73 -0.704467 3 O d -1
10 -0.642569 1 O s 128 -0.599840 6 N s
246 0.539214 11 N s 108 0.527839 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524469D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.896923 5 C s 37 1.741796 2 N s
41 1.293909 2 N s 105 -1.181119 5 C s
196 0.781159 9 C s 39 0.762403 2 N py
104 -0.683789 5 C pz 132 0.668505 6 N s
14 -0.661304 1 O s 76 0.653374 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627202D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.592127 3 O s 159 -1.125102 7 N s
128 -0.997780 6 N s 65 0.968441 3 O px
68 0.967147 3 O s 246 0.884976 11 N s
103 0.837263 5 C py 40 -0.744882 2 N pz
83 -0.732418 4 H s 72 0.726865 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676717D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858110 10 O d 0 234 -0.661031 10 O d 0
230 -0.539068 10 O d 1 220 -0.494268 10 O px
10 0.480376 1 O s 207 -0.476257 9 C d 0
231 -0.426275 10 O d 2 235 0.414753 10 O d 1
159 -0.405767 7 N s 14 0.335126 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690776D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.783222 7 N s 10 1.714627 1 O s
41 1.455368 2 N s 39 1.365721 2 N py
14 1.171796 1 O s 101 -1.175766 5 C s
104 -1.116644 5 C pz 132 1.088775 6 N s
40 -1.077189 2 N pz 11 -1.064712 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765272D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.746280 3 O s 68 2.714138 3 O s
39 -1.639737 2 N py 159 -1.642895 7 N s
37 -1.552552 2 N s 14 -1.518117 1 O s
38 1.406928 2 N px 10 -1.237869 1 O s
65 1.234527 3 O px 83 -1.157528 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777322D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.215838 2 N s 10 -2.234790 1 O s
14 -1.903321 1 O s 43 -1.077711 2 N py
192 1.054149 9 C s 196 0.994463 9 C s
132 0.930031 6 N s 103 0.852232 5 C py
12 -0.836753 1 O py 275 0.823863 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853266D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.533223 9 C s 219 -2.562814 10 O s
132 2.308118 6 N s 159 -2.135533 7 N s
223 -1.696670 10 O s 222 -1.511417 10 O pz
196 1.196212 9 C s 250 -1.092947 11 N s
246 -1.052325 11 N s 230 0.884584 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898316D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299129 9 C d -1 221 1.067071 10 O py
228 -0.964274 10 O d -1 233 0.941947 10 O d -1
246 0.831619 11 N s 248 0.826145 11 N py
205 -0.630567 9 C d -2 192 -0.619566 9 C s
157 0.518186 7 N py 155 -0.505733 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990342D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481753 1 O s 68 -2.411527 3 O s
275 1.723291 13 H s 12 1.647061 1 O py
43 1.616113 2 N py 39 1.257817 2 N py
67 1.251736 3 O pz 159 1.196235 7 N s
38 -1.173896 2 N px 132 -1.102262 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033553D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.833399 2 N s 83 -1.659882 4 H s
67 1.553570 3 O pz 159 1.515420 7 N s
132 -1.191602 6 N s 68 -1.067111 3 O s
12 -0.961115 1 O py 64 0.834309 3 O s
275 -0.826154 13 H s 80 -0.764801 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352832D+01
MO Center= 9.1D-02, 1.3D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034494 5 C s 92 -1.838609 5 C s
101 -1.691773 5 C s 246 1.273784 11 N s
192 -1.184860 9 C s 37 1.050481 2 N s
184 0.981134 9 C s 183 -0.886748 9 C s
97 -0.873983 5 C s 219 0.861350 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372775D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055199 9 C s 183 -1.842611 9 C s
219 1.746726 10 O s 192 -1.243407 9 C s
196 1.104435 9 C s 188 -1.067780 9 C s
105 -1.019603 5 C s 93 -0.991972 5 C s
195 0.940709 9 C pz 92 0.888994 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498763D+01
MO Center= -2.0D-01, 6.3D-01, 7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424833 5 C s 147 -1.385651 7 N s
146 1.303743 7 N s 29 -1.287133 2 N s
28 1.208447 2 N s 120 -1.156213 6 N s
119 1.088423 6 N s 128 -0.891597 6 N s
250 -0.857478 11 N s 192 0.803401 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517122D+01
MO Center= -2.5D-01, 1.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.720719 2 N s 28 1.606511 2 N s
147 1.393602 7 N s 146 -1.304023 7 N s
192 -0.625373 9 C s 250 0.627699 11 N s
104 0.555327 5 C pz 41 -0.537731 2 N s
33 0.504197 2 N s 37 -0.481454 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520603D+01
MO Center= 3.1D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.377699 6 N s 238 -1.352806 11 N s
119 1.288714 6 N s 237 1.267362 11 N s
147 0.972556 7 N s 146 -0.909280 7 N s
128 -0.869531 6 N s 29 0.780425 2 N s
103 0.766530 5 C py 28 -0.727866 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528692D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.717431 11 N s 237 1.604990 11 N s
120 1.356700 6 N s 119 -1.265968 6 N s
246 -1.028570 11 N s 128 0.893903 6 N s
147 -0.673733 7 N s 195 0.641487 9 C pz
146 0.628399 7 N s 105 0.621557 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953008D+01
MO Center= -6.1D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.206967 2 N s 2 1.797561 1 O s
1 -1.719488 1 O s 56 1.508367 3 O s
55 -1.443112 3 O s 14 -1.096496 1 O s
68 -0.835772 3 O s 10 0.695902 1 O s
64 0.537430 3 O s 108 -0.538937 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956600D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.785530 3 O s 55 1.706775 3 O s
2 1.514123 1 O s 1 -1.447083 1 O s
68 1.086447 3 O s 14 -0.887408 1 O s
64 -0.782013 3 O s 10 0.673008 1 O s
132 0.658185 6 N s 43 -0.641610 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967013D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339462 10 O s 210 2.234876 10 O s
195 -0.744274 9 C pz 219 -0.702913 10 O s
128 -0.533083 6 N s 223 -0.443998 10 O s
215 0.423703 10 O s 155 0.406789 7 N s
193 0.402186 9 C px 105 -0.393229 5 C s
center of mass
--------------
x = 0.06119528 y = -0.01720645 z = -0.13221790
moments of inertia (a.u.)
------------------
1722.552732782591 -130.228730821901 531.915541281697
-130.228730821901 1365.385428304007 504.513439647949
531.915541281697 504.513439647949 982.539348519154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.425771 -1.842096 -1.842096 3.258422
1 0 1 0 -0.496575 1.245886 1.245886 -2.988347
1 0 0 1 1.116551 3.798956 3.798956 -6.481362
2 2 0 0 -31.013172 -96.322151 -96.322151 161.631130
2 1 1 0 3.023443 -32.085098 -32.085098 67.193639
2 1 0 1 -6.761355 134.799251 134.799251 -276.359856
2 0 2 0 -10.262401 -187.642359 -187.642359 365.022316
2 0 1 1 -11.508910 126.813984 126.813984 -265.136879
2 0 0 2 -14.767019 -283.309899 -283.309899 551.852778
Line search:
step= 1.00 grad=-5.6D-07 hess= 1.8D-07 energy= -522.559432 mode=accept
new step= 1.00 predicted energy= -522.559432
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05093000 -2.14417896 1.24906108
2 N 7.0000 -0.50947611 -0.89047326 1.19308841
3 O 8.0000 -1.42795899 -0.45453410 2.05495274
4 H 1.0000 -1.08226453 -0.54664125 2.97311607
5 C 6.0000 -0.08768494 -0.13455974 0.20836737
6 N 7.0000 -0.41666697 1.24339533 0.20644218
7 N 7.0000 0.08128120 1.69861565 -0.83195124
8 H 1.0000 -0.02030898 2.69904323 -1.06949044
9 C 6.0000 0.84765324 0.66105156 -1.67298302
10 O 8.0000 1.40298383 0.86524825 -2.67382290
11 N 7.0000 0.64563186 -0.46730231 -0.86418423
12 H 1.0000 1.03435925 -1.38029846 -1.09421297
13 H 1.0000 -0.76546120 -2.73434903 1.58319885
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2163401789
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2584220406 -2.9883469311 -6.4813616160
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4598.4
Time prior to 1st pass: 4598.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594316550 -9.92D+02 4.00D-06 6.52D-07 4611.7
d= 0,ls=0.0,diis 2 -522.5594313416 3.13D-07 2.88D-06 3.98D-06 4624.9
Total DFT energy = -522.559431341575
One electron energy = -1615.663750013504
Coulomb energy = 688.990045436426
Exchange-Corr. energy = -65.102066943415
Nuclear repulsion energy = 469.216340178919
Numeric. integr. density = 65.999998488226
Total iterative time = 26.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962481D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029940 1 O s 41 -0.027383 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961766D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032681 2 N s 68 0.029836 3 O s
Vector 3 Occ=2.000000D+00 E=-1.954008D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495145D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487709D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485660D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465694 6 N s
128 -0.031502 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480125D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075197D+01
MO Center= -8.8D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073577D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633319D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363037 2 N s 6 0.279389 1 O s
60 0.266067 3 O s 41 0.241405 2 N s
10 0.216619 1 O s 64 0.200437 3 O s
37 0.169884 2 N s 14 -0.157432 1 O s
68 -0.138742 3 O s 29 -0.130018 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568816D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330003 7 N s 124 0.310977 6 N s
128 0.177329 6 N s 155 0.174563 7 N s
188 0.134551 9 C s 97 0.130539 5 C s
242 0.126606 11 N s 246 0.125625 11 N s
147 -0.119539 7 N s 120 -0.112937 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495350D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377103 3 O s 6 0.367327 1 O s
64 -0.319396 3 O s 10 0.310173 1 O s
68 0.174261 3 O s 14 -0.162352 1 O s
56 0.130170 3 O s 2 -0.126640 1 O s
35 -0.108617 2 N py 43 -0.104014 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487275D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456394 10 O s 219 0.315905 10 O s
188 0.261327 9 C s 211 -0.158617 10 O s
124 -0.118635 6 N s 218 0.103162 10 O pz
184 -0.099174 9 C s 210 -0.099241 10 O s
191 -0.090846 9 C pz 60 0.085620 3 O s
Vector 14 Occ=2.000000D+00 E=-1.402784D+00
MO Center= 3.1D-01, -5.5D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380149 11 N s 246 0.252733 11 N s
97 0.239553 5 C s 151 -0.198645 7 N s
238 -0.139246 11 N s 6 -0.115841 1 O s
124 -0.109247 6 N s 10 -0.099625 1 O s
215 -0.098607 10 O s 93 -0.089500 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320305D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252193 2 N s 97 0.214699 5 C s
242 -0.212150 11 N s 37 0.209230 2 N s
60 -0.197353 3 O s 246 -0.179653 11 N s
64 -0.173236 3 O s 6 -0.168587 1 O s
41 -0.148266 2 N s 10 -0.136462 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214073D+00
MO Center= -7.7D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309121 7 N s 155 0.268061 7 N s
124 -0.266669 6 N s 128 -0.255039 6 N s
33 0.186752 2 N s 37 0.142105 2 N s
196 0.134423 9 C s 99 -0.130771 5 C py
41 -0.122381 2 N s 6 -0.120305 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110111D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361576 7 N s 132 -0.287218 6 N s
188 -0.219814 9 C s 196 -0.206681 9 C s
244 -0.153896 11 N py 242 0.150726 11 N s
105 0.143430 5 C s 154 0.142787 7 N pz
126 0.133377 6 N py 192 -0.129554 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085802D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235261 5 C s 33 -0.176220 2 N s
63 0.168775 3 O pz 37 -0.140948 2 N s
245 0.140701 11 N pz 60 0.135775 3 O s
64 0.126716 3 O s 101 0.117086 5 C s
36 -0.114658 2 N pz 59 0.113868 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061874D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241522 1 O py 35 -0.180012 2 N py
4 0.161713 1 O py 12 0.142746 1 O py
63 0.139713 3 O pz 34 0.137136 2 N px
31 -0.117839 2 N py 275 -0.117912 13 H s
153 -0.108300 7 N py 274 -0.106867 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024155D+00
MO Center= -4.4D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194954 5 C pz 245 -0.194896 11 N pz
63 0.156362 3 O pz 188 0.152108 9 C s
34 0.148844 2 N px 96 0.132738 5 C pz
243 0.132690 11 N px 241 -0.131429 11 N pz
59 0.105227 3 O pz 36 -0.102028 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.807741D-01
MO Center= -2.0D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184834 7 N py 36 0.170721 2 N pz
99 0.167725 5 C py 127 0.165374 6 N pz
128 0.137124 6 N s 126 -0.135636 6 N py
174 0.132436 8 H s 149 0.128196 7 N py
154 -0.120476 7 N pz 32 0.115538 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529522D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158287 2 N py 98 0.151831 5 C px
125 0.135162 6 N px 36 0.133157 2 N pz
154 0.124693 7 N pz 61 0.118638 3 O px
31 0.103457 2 N py 40 0.097438 2 N pz
94 0.097885 5 C px 129 0.096587 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425400D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258458 11 N py 153 0.197956 7 N py
190 -0.189106 9 C py 265 -0.187497 12 H s
240 0.175955 11 N py 159 0.144109 7 N s
149 0.132205 7 N py 264 -0.131858 12 H s
186 -0.129000 9 C py 248 0.114023 11 N py
Vector 24 Occ=2.000000D+00 E=-9.121878D-01
MO Center= -1.9D-01, 2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183513 7 N px 61 -0.147315 3 O px
64 0.140073 3 O s 125 0.129296 6 N px
36 -0.128384 2 N pz 156 0.126710 7 N px
148 0.118554 7 N px 127 0.109174 6 N pz
189 0.105680 9 C px 35 -0.104921 2 N py
Vector 25 Occ=2.000000D+00 E=-8.816783D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274488 1 O px 10 0.268307 1 O s
11 0.197580 1 O px 6 0.195160 1 O s
3 0.190265 1 O px 63 -0.177027 3 O pz
64 0.174251 3 O s 37 -0.149741 2 N s
60 0.142713 3 O s 275 -0.132903 13 H s
Vector 26 Occ=2.000000D+00 E=-8.551156D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433153 10 O s 215 0.294648 10 O s
218 -0.286860 10 O pz 188 -0.222957 9 C s
214 -0.207552 10 O pz 192 -0.184380 9 C s
216 0.169017 10 O px 191 0.163083 9 C pz
222 -0.148831 10 O pz 212 0.121868 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197843D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.186008 10 O px 189 0.179079 9 C px
125 -0.161596 6 N px 243 0.160407 11 N px
152 -0.151098 7 N px 220 0.141580 10 O px
212 0.125305 10 O px 247 0.124439 11 N px
185 0.120991 9 C px 129 -0.119357 6 N px
Vector 28 Occ=2.000000D+00 E=-8.011714D-01
MO Center= -4.7D-01, -7.2D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.221873 3 O px 9 0.211842 1 O pz
64 0.202545 3 O s 13 0.179868 1 O pz
65 -0.158858 3 O px 57 -0.153767 3 O px
5 0.145410 1 O pz 10 -0.139622 1 O s
34 0.129825 2 N px 60 0.114194 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933576D-01
MO Center= -1.7D-01, 8.9D-01, -8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372327 6 N s 124 0.215811 6 N s
126 0.180346 6 N py 127 0.167788 6 N pz
217 0.165905 10 O py 125 -0.151962 6 N px
101 -0.149238 5 C s 155 -0.141283 7 N s
130 0.129136 6 N py 221 0.124080 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751002D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274374 1 O pz 13 0.242394 1 O pz
5 0.187944 1 O pz 243 -0.147910 11 N px
98 -0.144263 5 C px 7 0.125447 1 O px
216 0.118283 10 O px 247 -0.111197 11 N px
102 -0.110141 5 C px 152 0.103875 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677414D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362809 3 O py 66 0.314394 3 O py
58 0.249579 3 O py 7 -0.144704 1 O px
105 -0.136484 5 C s 132 -0.134330 6 N s
128 -0.125097 6 N s 101 -0.124018 5 C s
159 0.120175 7 N s 11 -0.116072 1 O px
Vector 32 Occ=2.000000D+00 E=-7.040142D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354976 10 O py 221 0.286633 10 O py
213 0.244115 10 O py 128 -0.165948 6 N s
159 -0.162576 7 N s 41 0.146976 2 N s
216 -0.117653 10 O px 127 -0.116108 6 N pz
154 0.110655 7 N pz 153 0.092553 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803676D-01
MO Center= 7.4D-02, -5.4D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194251 11 N px 34 0.183705 2 N px
247 -0.170733 11 N px 9 -0.166552 1 O pz
13 -0.162911 1 O pz 38 0.162817 2 N px
216 0.150228 10 O px 239 -0.128848 11 N px
245 -0.125670 11 N pz 36 0.123965 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650104D-01
MO Center= -1.2D-01, 6.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240480 6 N px 125 0.235871 6 N px
156 -0.231895 7 N px 152 -0.221237 7 N px
34 -0.178633 2 N px 38 -0.169453 2 N px
121 0.155390 6 N px 148 -0.144323 7 N px
131 0.140263 6 N pz 158 -0.140302 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087293D-01
MO Center= -6.6D-02, 2.2D-01, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415339 5 C px 98 0.304714 5 C px
129 -0.276444 6 N px 104 0.264088 5 C pz
125 -0.211538 6 N px 94 0.193033 5 C px
100 0.186070 5 C pz 156 0.180853 7 N px
38 -0.177481 2 N px 40 -0.177323 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677949D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493595 9 C px 189 0.326593 9 C px
195 0.288158 9 C pz 247 -0.261852 11 N px
220 -0.248124 10 O px 102 0.223616 5 C px
216 -0.210146 10 O px 185 0.208544 9 C px
191 0.191745 9 C pz 243 -0.168997 11 N px
Vector 37 Occ=0.000000D+00 E=-3.489673D-01
MO Center= -6.1D-01, -9.2D-01, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369142 2 N s 68 -0.735429 3 O s
37 0.624963 2 N s 64 -0.509235 3 O s
132 -0.448245 6 N s 84 0.408385 4 H s
10 -0.320796 1 O s 14 -0.318077 1 O s
60 -0.239944 3 O s 33 0.235765 2 N s
Vector 38 Occ=0.000000D+00 E=-3.424011D-01
MO Center= -3.9D-01, -9.0D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.593730 6 N s 14 0.545764 1 O s
276 -0.461232 13 H s 10 0.449234 1 O s
68 -0.440364 3 O s 246 0.380224 11 N s
159 0.355143 7 N s 128 -0.311546 6 N s
103 0.289893 5 C py 43 0.284362 2 N py
Vector 39 Occ=0.000000D+00 E=-3.236495D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.848580 6 N s 196 -0.666668 9 C s
41 0.657720 2 N s 155 0.569584 7 N s
37 0.497517 2 N s 192 -0.496989 9 C s
246 0.493888 11 N s 266 -0.413519 12 H s
162 -0.407108 7 N pz 14 -0.364247 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086090D-01
MO Center= -4.6D-01, -4.2D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.156231 2 N s 37 0.890017 2 N s
105 -0.772017 5 C s 159 -0.744172 7 N s
175 0.490150 8 H s 33 0.359137 2 N s
84 -0.356012 4 H s 155 -0.346661 7 N s
250 -0.316367 11 N s 276 -0.313768 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897406D-01
MO Center= -8.8D-03, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.674530 2 N s 175 -0.643408 8 H s
105 0.522404 5 C s 159 0.496589 7 N s
132 -0.479417 6 N s 84 -0.430014 4 H s
155 0.368848 7 N s 176 -0.355682 8 H s
267 0.339635 12 H s 37 0.319208 2 N s
Vector 42 Occ=0.000000D+00 E=-2.851114D-01
MO Center= 7.0D-02, -5.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723975 5 C s 276 -0.581754 13 H s
196 0.548848 9 C s 266 -0.529145 12 H s
192 -0.508720 9 C s 108 0.376198 5 C pz
223 -0.376809 10 O s 41 0.370401 2 N s
101 -0.313338 5 C s 135 -0.312155 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581600D-01
MO Center= -3.7D-01, -1.1D+00, 5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312500 6 N s 196 -0.985020 9 C s
159 -0.827334 7 N s 84 0.676470 4 H s
276 -0.588537 13 H s 266 0.558423 12 H s
68 -0.476904 3 O s 250 -0.476641 11 N s
14 0.467585 1 O s 106 0.457931 5 C px
Vector 44 Occ=0.000000D+00 E=-2.430426D-01
MO Center= 1.9D-01, 2.1D-01, -7.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.686219 9 C s 105 -0.875080 5 C s
192 0.858948 9 C s 132 -0.779053 6 N s
108 0.623059 5 C pz 162 0.496630 7 N pz
253 0.487129 11 N pz 250 0.452627 11 N s
199 0.419489 9 C pz 106 0.366853 5 C px
Vector 45 Occ=0.000000D+00 E=-2.386203D-01
MO Center= 2.2D-01, 5.3D-01, 8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.104119 9 C s 105 -0.955456 5 C s
68 -0.818721 3 O s 192 0.821118 9 C s
14 0.781439 1 O s 84 0.718384 4 H s
276 -0.645676 13 H s 107 -0.636694 5 C py
108 -0.477458 5 C pz 44 0.457163 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309959D-01
MO Center= 5.0D-01, 3.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.466935 5 C pz 41 -1.249759 2 N s
106 -0.961262 5 C px 199 0.639764 9 C pz
276 -0.641385 13 H s 107 -0.617447 5 C py
159 -0.588919 7 N s 196 0.583890 9 C s
223 0.544461 10 O s 14 0.488222 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134275D-01
MO Center= 1.4D-02, -1.8D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.103197 2 N s 132 -1.971155 6 N s
107 1.762711 5 C py 159 1.294623 7 N s
14 -1.148214 1 O s 101 0.980528 5 C s
196 -0.882057 9 C s 108 -0.731066 5 C pz
42 0.444730 2 N px 267 -0.425168 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924723D-01
MO Center= 4.3D-02, 6.3D-01, 8.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.398381 6 N s 159 -6.064598 7 N s
162 -1.908595 7 N pz 135 -1.756608 6 N pz
105 1.659077 5 C s 107 -1.360898 5 C py
161 1.265398 7 N py 41 1.143133 2 N s
196 -1.027496 9 C s 252 0.969421 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899056D-01
MO Center= -3.7D-01, 1.5D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.657952 7 N s 132 3.488160 6 N s
160 1.100612 7 N px 135 -1.045828 6 N pz
162 -0.955756 7 N pz 107 -0.905660 5 C py
134 0.897875 6 N py 253 -0.884351 11 N pz
133 0.834761 6 N px 106 -0.697518 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800069D-01
MO Center= -1.3D-01, -5.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.406441 6 N s 159 -2.347403 7 N s
162 -1.140939 7 N pz 196 -1.109961 9 C s
41 0.967316 2 N s 105 0.925862 5 C s
42 -0.899753 2 N px 276 0.864220 13 H s
251 0.805351 11 N px 14 -0.758555 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718027D-01
MO Center= 2.5D-01, 6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.820691 5 C pz 159 -2.464173 7 N s
250 1.917424 11 N s 132 1.500368 6 N s
68 1.429019 3 O s 134 1.334096 6 N py
84 -1.309267 4 H s 41 -1.113734 2 N s
162 -1.048203 7 N pz 199 -0.942080 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606734D-01
MO Center= 1.8D-01, -6.6D-01, -3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.177973 9 C s 159 -1.790712 7 N s
108 1.578686 5 C pz 101 -1.401733 5 C s
198 -1.402981 9 C py 276 1.276045 13 H s
132 1.232068 6 N s 199 0.979182 9 C pz
14 -0.950041 1 O s 161 0.855025 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568571D-01
MO Center= 8.6D-01, -6.3D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.962214 2 N s 252 -1.953254 11 N py
132 1.299929 6 N s 198 1.157337 9 C py
196 -1.126246 9 C s 14 -1.047371 1 O s
108 -1.019168 5 C pz 107 1.003578 5 C py
42 -0.996041 2 N px 68 -0.983634 3 O s
Vector 54 Occ=0.000000D+00 E=-1.528997D-01
MO Center= -2.1D-01, 2.9D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.781632 5 C pz 41 -3.197524 2 N s
196 3.191471 9 C s 106 -2.874815 5 C px
159 -2.826022 7 N s 135 -1.507416 6 N pz
198 1.265151 9 C py 267 1.218392 12 H s
132 1.158111 6 N s 250 1.024972 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480604D-01
MO Center= -6.0D-01, -2.1D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.776375 7 N s 41 4.346225 2 N s
132 -4.103912 6 N s 68 -2.633411 3 O s
44 2.136016 2 N pz 162 1.867505 7 N pz
135 1.423381 6 N pz 108 -1.390480 5 C pz
14 -1.342774 1 O s 85 -1.325948 4 H s
Vector 56 Occ=0.000000D+00 E=-1.291024D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.257138 6 N s 105 2.090149 5 C s
107 1.833496 5 C py 44 1.337385 2 N pz
134 -1.236429 6 N py 159 -1.214889 7 N s
161 1.212377 7 N py 252 -1.100836 11 N py
199 -0.962194 9 C pz 276 -0.942496 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255268D-01
MO Center= -4.3D-02, -9.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.401989 6 N s 159 -3.316380 7 N s
105 -2.861693 5 C s 161 1.855450 7 N py
107 1.827598 5 C py 176 -1.687485 8 H s
43 1.563749 2 N py 250 1.567435 11 N s
41 1.538167 2 N s 162 -1.431337 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152163D-01
MO Center= 5.3D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.157483 9 C s 267 -2.562414 12 H s
68 1.829303 3 O s 42 1.740629 2 N px
132 1.452070 6 N s 252 -1.334465 11 N py
159 -1.267006 7 N s 41 -1.238123 2 N s
15 -0.984565 1 O px 199 0.974859 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.134665D-01
MO Center= -6.6D-01, 3.7D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.662272 11 N s 43 -2.385761 2 N py
14 -2.251296 1 O s 107 1.896715 5 C py
267 1.805239 12 H s 176 -1.684508 8 H s
160 1.367510 7 N px 42 1.308547 2 N px
161 1.283508 7 N py 105 -1.257518 5 C s
Vector 60 Occ=0.000000D+00 E=-1.091128D-01
MO Center= 2.8D-01, 5.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.936963 9 C s 108 6.595896 5 C pz
105 -6.401285 5 C s 199 4.398509 9 C pz
132 4.141030 6 N s 41 -4.091899 2 N s
159 -3.753929 7 N s 106 -3.247508 5 C px
107 -2.141145 5 C py 198 -2.103749 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021695D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.538353 5 C s 159 6.836046 7 N s
132 -6.174467 6 N s 196 -6.163736 9 C s
108 -4.041739 5 C pz 199 -3.577244 9 C pz
176 -2.375036 8 H s 106 2.260801 5 C px
107 1.876198 5 C py 135 1.755327 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011322D-01
MO Center= -2.9D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.735162 9 C s 43 4.137589 2 N py
107 -4.131438 5 C py 14 3.242318 1 O s
41 -3.050109 2 N s 267 -2.553914 12 H s
132 -2.470309 6 N s 134 2.039055 6 N py
42 -2.002545 2 N px 108 1.981559 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.226311D-02
MO Center= -3.3D-01, -9.3D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.056645 5 C s 196 -7.259649 9 C s
159 -4.572594 7 N s 132 3.501817 6 N s
135 -3.199887 6 N pz 250 -2.666740 11 N s
107 2.521349 5 C py 199 -2.327143 9 C pz
160 2.259334 7 N px 176 1.977815 8 H s
Vector 64 Occ=0.000000D+00 E=-8.436478D-02
MO Center= -1.3D-01, -7.9D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.966534 9 C s 108 6.674765 5 C pz
41 -5.817653 2 N s 105 -5.144973 5 C s
107 -5.081390 5 C py 44 -3.187535 2 N pz
159 -3.195903 7 N s 68 3.039340 3 O s
250 -3.048464 11 N s 199 2.984276 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.097679D-02
MO Center= 9.5D-02, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.800388 5 C px 68 -2.920655 3 O s
14 2.807994 1 O s 132 -2.540118 6 N s
42 -2.444531 2 N px 43 2.154760 2 N py
133 -2.120167 6 N px 251 -2.033209 11 N px
108 1.622462 5 C pz 69 -1.202381 3 O px
Vector 66 Occ=0.000000D+00 E=-6.473353D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.434062 7 N s 105 -5.173400 5 C s
41 4.850078 2 N s 43 -3.586318 2 N py
276 -2.153679 13 H s 44 -1.984698 2 N pz
134 -1.896825 6 N py 14 -1.822039 1 O s
16 -1.795146 1 O py 198 -1.783608 9 C py
Vector 67 Occ=0.000000D+00 E=-5.438022D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.029623 7 N s 105 -7.932211 5 C s
132 -6.755396 6 N s 41 5.101128 2 N s
107 -3.697553 5 C py 250 3.584385 11 N s
43 2.944528 2 N py 162 2.754406 7 N pz
101 -2.467939 5 C s 135 2.149238 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.243619D-02
MO Center= -1.8D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.131593 9 C s 250 -5.352253 11 N s
41 -4.566938 2 N s 132 -4.313356 6 N s
159 2.532020 7 N s 108 2.453866 5 C pz
106 -2.077243 5 C px 267 -2.070865 12 H s
101 2.053120 5 C s 199 2.015737 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.864120D-02
MO Center= -7.2D-02, -8.5D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.034655 9 C s 107 2.698571 5 C py
42 2.574539 2 N px 105 -2.457001 5 C s
253 2.379424 11 N pz 132 -2.272445 6 N s
159 2.278170 7 N s 15 -1.994766 1 O px
250 -1.995790 11 N s 43 -1.961847 2 N py
Vector 70 Occ=0.000000D+00 E=-3.890273D-02
MO Center= -5.1D-02, -6.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.007364 2 N px 276 -2.877006 13 H s
15 -2.521744 1 O px 161 -2.445259 7 N py
267 2.429449 12 H s 198 2.170399 9 C py
43 -2.067926 2 N py 132 -2.010603 6 N s
105 -1.982837 5 C s 106 -1.753461 5 C px
Vector 71 Occ=0.000000D+00 E=-3.681478D-02
MO Center= 3.3D-01, -1.2D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.016405 5 C s 196 -13.570375 9 C s
159 8.255814 7 N s 41 -7.045371 2 N s
108 -5.344920 5 C pz 253 -5.362530 11 N pz
251 3.392061 11 N px 198 3.328460 9 C py
134 -3.181025 6 N py 199 -3.189164 9 C pz
Vector 72 Occ=0.000000D+00 E=-2.955631D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.601322 7 N s 132 9.061899 6 N s
250 6.361408 11 N s 41 -6.203418 2 N s
44 5.083518 2 N pz 14 3.614256 1 O s
135 -3.467157 6 N pz 105 2.622168 5 C s
43 2.481489 2 N py 106 -2.018824 5 C px
Vector 73 Occ=0.000000D+00 E=-2.055479D-02
MO Center= 1.2D-01, 1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.388548 2 N s 105 -5.776444 5 C s
107 5.452157 5 C py 132 -5.365650 6 N s
108 -5.138563 5 C pz 252 -4.416091 11 N py
198 4.145025 9 C py 44 -3.487079 2 N pz
159 -3.488974 7 N s 266 -2.850534 12 H s
Vector 74 Occ=0.000000D+00 E=-1.559990D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.169358 2 N s 250 -9.584847 11 N s
108 -8.950913 5 C pz 196 -7.901173 9 C s
132 -6.463216 6 N s 105 6.153923 5 C s
159 5.975614 7 N s 106 5.431958 5 C px
135 4.462424 6 N pz 162 3.567877 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.372480D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.517628 11 N s 132 -9.894332 6 N s
108 6.769797 5 C pz 105 -6.391528 5 C s
162 5.256443 7 N pz 196 4.799552 9 C s
198 4.318598 9 C py 161 -3.885063 7 N py
159 3.813988 7 N s 41 -3.730518 2 N s
Vector 76 Occ=0.000000D+00 E= 1.180197D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.705487 2 N py 107 -8.165501 5 C py
14 8.002695 1 O s 159 7.307882 7 N s
42 -6.578120 2 N px 68 -6.539407 3 O s
250 -5.005652 11 N s 44 4.455217 2 N pz
106 3.877297 5 C px 196 3.387529 9 C s
Vector 77 Occ=0.000000D+00 E= 1.753428D-02
MO Center= -1.9D-01, 3.3D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.209499 2 N s 132 -10.057392 6 N s
107 5.409263 5 C py 196 -5.042389 9 C s
105 4.580373 5 C s 84 -4.247145 4 H s
159 4.025054 7 N s 71 3.779327 3 O pz
133 -1.992530 6 N px 134 1.977757 6 N py
Vector 78 Occ=0.000000D+00 E= 2.990845D-02
MO Center= -1.0D-01, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.816529 6 N s 196 22.212753 9 C s
159 -21.855878 7 N s 41 -16.818535 2 N s
108 16.671310 5 C pz 105 -15.995983 5 C s
107 -7.832604 5 C py 135 -7.451000 6 N pz
106 -6.327839 5 C px 250 4.939017 11 N s
Vector 79 Occ=0.000000D+00 E= 3.626503D-02
MO Center= 7.8D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.924693 7 N s 132 7.312177 6 N s
106 -3.635940 5 C px 197 2.622824 9 C px
224 -2.190856 10 O px 41 -2.174913 2 N s
199 2.100631 9 C pz 162 -2.056128 7 N pz
42 1.825030 2 N px 68 1.746267 3 O s
Vector 80 Occ=0.000000D+00 E= 4.139248D-02
MO Center= 8.4D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.376577 6 N py 43 4.981235 2 N py
266 4.679271 12 H s 252 4.438361 11 N py
250 -3.203178 11 N s 107 -3.163016 5 C py
14 2.936347 1 O s 105 2.776996 5 C s
192 -2.447342 9 C s 161 -2.396613 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630517D-02
MO Center= 4.2D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.087419 7 N s 132 30.174831 6 N s
41 22.541570 2 N s 108 -9.359026 5 C pz
196 -9.028425 9 C s 135 -8.879920 6 N pz
162 -8.364464 7 N pz 14 -7.999270 1 O s
68 -6.194391 3 O s 44 5.883462 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.521164D-02
MO Center= 6.5D-01, 9.7D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.300963 2 N s 223 -7.668677 10 O s
134 4.949802 6 N py 196 -4.838367 9 C s
162 -4.761908 7 N pz 105 4.708264 5 C s
43 4.412626 2 N py 68 -3.833555 3 O s
160 3.511525 7 N px 108 -3.418212 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.279963D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.703020 7 N s 132 -18.581174 6 N s
161 -14.115018 7 N py 250 -10.601019 11 N s
252 -8.556598 11 N py 43 6.436059 2 N py
162 5.042255 7 N pz 44 -4.916555 2 N pz
175 4.894004 8 H s 107 -4.502765 5 C py
Vector 84 Occ=0.000000D+00 E= 8.802261D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.026790 7 N s 132 41.720767 6 N s
105 -23.083863 5 C s 196 21.652262 9 C s
135 -12.264964 6 N pz 162 -11.587715 7 N pz
199 10.476191 9 C pz 108 8.537933 5 C pz
134 7.774836 6 N py 160 6.938154 7 N px
Vector 85 Occ=0.000000D+00 E= 8.918511D-02
MO Center= 5.1D-01, 2.2D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.684819 7 N s 196 25.394253 9 C s
105 -24.890997 5 C s 132 -20.808878 6 N s
108 13.384510 5 C pz 14 -11.017392 1 O s
135 10.543546 6 N pz 134 -9.607674 6 N py
162 8.927142 7 N pz 42 8.876310 2 N px
Vector 86 Occ=0.000000D+00 E= 9.409706D-02
MO Center= 5.6D-01, 6.5D-02, -8.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.743155 7 N s 252 -6.175223 11 N py
105 5.731254 5 C s 266 -4.873454 12 H s
196 -4.227530 9 C s 198 -4.239446 9 C py
132 -3.463207 6 N s 107 3.396290 5 C py
14 3.064620 1 O s 250 -2.968270 11 N s
Vector 87 Occ=0.000000D+00 E= 1.142227D-01
MO Center= 2.1D-01, 3.0D-01, -3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.688510 7 N s 132 -9.436320 6 N s
68 -4.813652 3 O s 135 2.954729 6 N pz
196 -2.790481 9 C s 162 2.637411 7 N pz
105 2.512431 5 C s 44 2.436244 2 N pz
14 1.922327 1 O s 134 -1.875007 6 N py
Vector 88 Occ=0.000000D+00 E= 1.197212D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.345432 2 N s 159 20.130279 7 N s
132 -19.596959 6 N s 68 -15.330768 3 O s
196 -15.274208 9 C s 14 -14.099860 1 O s
108 -11.057354 5 C pz 105 9.070014 5 C s
44 8.137678 2 N pz 107 7.385357 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538311D-01
MO Center= 4.8D-02, -2.2D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.986286 1 O s 159 -10.018283 7 N s
196 9.045250 9 C s 68 -8.425179 3 O s
132 7.250781 6 N s 43 6.879662 2 N py
105 -6.407006 5 C s 223 -6.405755 10 O s
42 -4.721787 2 N px 108 4.654659 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716559D-01
MO Center= -3.2D-01, -8.8D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.842816 7 N s 132 -38.462116 6 N s
68 -15.260391 3 O s 135 12.684098 6 N pz
196 -12.136941 9 C s 14 11.181178 1 O s
105 9.362559 5 C s 162 8.862765 7 N pz
43 8.595213 2 N py 108 -6.313934 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057848D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.558684 7 N s 132 11.952940 6 N s
14 -6.200370 1 O s 43 -5.776375 2 N py
68 5.393652 3 O s 42 4.372590 2 N px
135 -4.068274 6 N pz 276 -3.469935 13 H s
162 -3.228614 7 N pz 84 3.016940 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157519D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.404654 7 N s 41 12.065311 2 N s
132 -11.412169 6 N s 14 -6.778709 1 O s
196 -6.584323 9 C s 43 -6.488245 2 N py
108 -5.678422 5 C pz 135 5.588235 6 N pz
44 5.080903 2 N pz 134 -5.095258 6 N py
Vector 93 Occ=0.000000D+00 E= 2.423309D-01
MO Center= -1.1D-01, -2.6D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.851364 6 N s 159 -17.376600 7 N s
68 11.445523 3 O s 14 -8.177254 1 O s
41 -7.206807 2 N s 42 6.970254 2 N px
196 6.819995 9 C s 105 -6.489168 5 C s
43 -6.179077 2 N py 108 6.125704 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501201D-01
MO Center= 8.1D-02, -7.3D-01, -7.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.383634 11 N s 105 -7.185770 5 C s
14 6.123359 1 O s 252 -5.854184 11 N py
196 5.554339 9 C s 266 -5.579210 12 H s
253 4.858161 11 N pz 103 4.821257 5 C py
159 -4.801184 7 N s 43 4.365269 2 N py
Vector 95 Occ=0.000000D+00 E= 2.690005D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.048739 6 N s 159 -10.806534 7 N s
250 8.070429 11 N s 135 -5.890450 6 N pz
14 5.858790 1 O s 41 -4.880101 2 N s
42 -4.884032 2 N px 175 -4.418716 8 H s
44 4.029865 2 N pz 162 -3.819139 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.734859D-01
MO Center= 4.3D-01, 2.0D-01, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.207536 6 N s 196 2.754988 9 C s
276 -2.752986 13 H s 84 -2.624755 4 H s
175 -2.590199 8 H s 108 2.552961 5 C pz
101 2.505319 5 C s 253 2.424426 11 N pz
161 2.406868 7 N py 42 -2.323272 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760643D-01
MO Center= -1.1D-01, 5.8D-02, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.918460 3 O s 250 -4.037538 11 N s
14 -3.608960 1 O s 43 -2.979073 2 N py
42 2.954087 2 N px 101 2.909581 5 C s
266 2.349386 12 H s 159 -2.250272 7 N s
196 2.152846 9 C s 16 -1.406886 1 O py
Vector 98 Occ=0.000000D+00 E= 2.859556D-01
MO Center= 3.8D-01, 4.6D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.278551 11 N s 161 -7.563064 7 N py
175 7.383539 8 H s 266 -6.396651 12 H s
105 -6.028305 5 C s 159 -5.891888 7 N s
14 -3.789034 1 O s 104 3.606293 5 C pz
108 3.529037 5 C pz 246 3.382900 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001231D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.528916 1 O s 43 4.897738 2 N py
42 -4.838393 2 N px 68 -4.788246 3 O s
105 4.484881 5 C s 196 -3.756461 9 C s
44 2.629416 2 N pz 175 -2.591599 8 H s
106 2.164981 5 C px 161 2.143189 7 N py
Vector 100 Occ=0.000000D+00 E= 3.172178D-01
MO Center= 1.7D-01, 8.9D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.673166 2 N s 101 -6.118014 5 C s
104 -5.522481 5 C pz 266 -4.641175 12 H s
159 -4.249531 7 N s 108 -4.114533 5 C pz
252 -4.091652 11 N py 37 3.848335 2 N s
192 3.739680 9 C s 251 3.477518 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293433D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.570674 7 N s 105 -8.257657 5 C s
132 -6.077629 6 N s 196 5.544132 9 C s
135 4.923360 6 N pz 250 -4.444482 11 N s
134 -3.593424 6 N py 107 -3.405435 5 C py
198 -2.885521 9 C py 128 2.411054 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393731D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.519769 2 N s 162 1.442848 7 N pz
159 1.308611 7 N s 134 -0.994528 6 N py
160 0.965766 7 N px 266 -0.931771 12 H s
252 -0.857073 11 N py 84 -0.829853 4 H s
128 0.684013 6 N s 156 -0.641801 7 N px
Vector 103 Occ=0.000000D+00 E= 3.548788D-01
MO Center= 3.5D-02, 8.5D-02, -4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.377734 5 C s 250 6.737246 11 N s
159 -6.557491 7 N s 194 5.417419 9 C py
132 3.555746 6 N s 103 -3.131612 5 C py
68 -3.084741 3 O s 249 -2.938355 11 N pz
108 2.865462 5 C pz 37 -2.816951 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664970D-01
MO Center= -2.1D-01, -2.9D-01, 6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.734138 1 O s 43 5.643423 2 N py
250 5.539487 11 N s 41 -4.786557 2 N s
132 -3.424384 6 N s 195 -3.307916 9 C pz
105 -3.108746 5 C s 107 -3.098096 5 C py
159 3.042935 7 N s 252 2.894652 11 N py
Vector 105 Occ=0.000000D+00 E= 3.752280D-01
MO Center= 3.9D-03, 2.0D-01, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.902660 2 N s 196 -8.066608 9 C s
14 -6.861907 1 O s 68 -6.576217 3 O s
104 5.476492 5 C pz 105 5.005838 5 C s
192 4.630326 9 C s 108 -3.967934 5 C pz
102 -3.279314 5 C px 43 -3.145102 2 N py
Vector 106 Occ=0.000000D+00 E= 3.811124D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.679619 5 C s 105 5.227514 5 C s
68 -4.095841 3 O s 103 -3.863110 5 C py
250 -3.609885 11 N s 44 3.171784 2 N pz
107 -2.957688 5 C py 162 2.883826 7 N pz
128 2.764545 6 N s 253 -2.763394 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.162761D-01
MO Center= 7.8D-02, -7.1D-02, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.123509 5 C s 196 -13.145783 9 C s
101 11.038914 5 C s 108 -9.710725 5 C pz
250 -7.719386 11 N s 132 -7.252142 6 N s
44 5.906581 2 N pz 223 5.769879 10 O s
14 5.329495 1 O s 106 5.100957 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205268D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.585451 2 N s 250 -3.141559 11 N s
104 -2.671230 5 C pz 252 -2.609026 11 N py
161 -2.491348 7 N py 155 2.160282 7 N s
175 2.161406 8 H s 160 2.112167 7 N px
128 -1.949180 6 N s 251 1.950669 11 N px
Vector 109 Occ=0.000000D+00 E= 4.346125D-01
MO Center= -1.1D-01, 2.5D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.765535 2 N s 252 -7.189537 11 N py
161 -6.594233 7 N py 159 -5.751698 7 N s
134 5.653106 6 N py 101 5.569731 5 C s
175 5.114542 8 H s 250 -4.943059 11 N s
128 -4.839657 6 N s 68 -4.769160 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494388D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.899175 2 N py 159 -4.596707 7 N s
41 4.389276 2 N s 135 -3.730680 6 N pz
101 -3.244925 5 C s 42 -3.176055 2 N px
132 2.823806 6 N s 134 2.828740 6 N py
68 -2.787505 3 O s 192 -2.593637 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593616D-01
MO Center= -1.7D-01, 1.1D-02, 7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.302497 9 C s 223 -6.275004 10 O s
192 5.886362 9 C s 43 -4.418531 2 N py
105 -4.274477 5 C s 68 4.136337 3 O s
101 4.061786 5 C s 132 -4.013803 6 N s
108 3.785364 5 C pz 195 -3.654771 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810384D-01
MO Center= 3.3D-01, -3.9D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.082457 9 C s 196 6.399426 9 C s
223 -6.332164 10 O s 250 -6.085980 11 N s
101 5.712713 5 C s 103 3.660549 5 C py
252 -3.639595 11 N py 219 -3.535237 10 O s
248 -3.046023 11 N py 195 -2.932924 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852974D-01
MO Center= -6.4D-02, 3.6D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.651283 2 N px 10 -1.372753 1 O s
250 -1.360837 11 N s 132 -1.273222 6 N s
159 1.178724 7 N s 156 1.142077 7 N px
253 1.138400 11 N pz 105 1.131548 5 C s
129 -1.134074 6 N px 161 -1.068519 7 N py
Vector 114 Occ=0.000000D+00 E= 4.920847D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.414254 6 N s 159 -20.080848 7 N s
41 -12.061592 2 N s 196 8.441768 9 C s
135 -8.254806 6 N pz 108 5.818188 5 C pz
103 -5.665194 5 C py 162 -5.111850 7 N pz
105 -4.034186 5 C s 133 3.934889 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089679D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.190111 7 N s 132 -11.949750 6 N s
105 7.766045 5 C s 41 -4.917228 2 N s
196 -4.932586 9 C s 101 4.787278 5 C s
135 3.419383 6 N pz 161 -3.296296 7 N py
128 -3.230494 6 N s 68 -2.996484 3 O s
Vector 116 Occ=0.000000D+00 E= 5.195999D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.089547 6 N s 159 -17.616695 7 N s
223 -7.497173 10 O s 162 -5.984502 7 N pz
135 -5.257735 6 N pz 250 5.003812 11 N s
105 -4.811046 5 C s 195 -4.794666 9 C pz
134 4.242205 6 N py 41 4.073616 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329841D-01
MO Center= 3.7D-01, 5.9D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.371824 7 N s 132 -11.031035 6 N s
192 -8.325779 9 C s 41 -7.376622 2 N s
196 -7.179516 9 C s 250 6.890854 11 N s
105 4.096919 5 C s 161 -3.957800 7 N py
157 -3.866510 7 N py 195 -3.174773 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499069D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.942221 7 N s 132 -5.090520 6 N s
196 -2.379057 9 C s 192 -2.258720 9 C s
223 1.651564 10 O s 162 1.611403 7 N pz
135 1.570651 6 N pz 134 -1.338676 6 N py
102 -1.295251 5 C px 41 -1.178085 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633475D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.981372 7 N s 132 -3.411279 6 N s
196 -2.303388 9 C s 194 -2.146287 9 C py
248 1.580760 11 N py 249 1.417138 11 N pz
101 -1.409737 5 C s 67 1.396082 3 O pz
108 -1.384823 5 C pz 156 1.353535 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906692D-01
MO Center= 5.5D-02, -2.0D-02, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.681179 7 N s 132 -11.915085 6 N s
41 -9.186881 2 N s 250 5.782669 11 N s
155 -5.498733 7 N s 162 3.840930 7 N pz
246 -3.443514 11 N s 68 3.306972 3 O s
108 3.206651 5 C pz 130 3.208436 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978283D-01
MO Center= -7.1D-01, -6.2D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.231430 7 N s 37 3.060271 2 N s
196 2.566905 9 C s 132 2.402707 6 N s
101 -2.166227 5 C s 68 2.093934 3 O s
108 1.713930 5 C pz 103 1.594560 5 C py
71 1.530555 3 O pz 106 -1.522505 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267757D-01
MO Center= 9.5D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.459743 6 N s 159 -5.935746 7 N s
43 5.689802 2 N py 104 -5.321043 5 C pz
105 -4.977754 5 C s 14 4.925924 1 O s
196 4.812342 9 C s 250 -4.491010 11 N s
101 -3.925091 5 C s 252 -3.627460 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419003D-01
MO Center= 7.1D-02, 2.4D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.373330 6 N s 161 -4.849627 7 N py
250 -4.753069 11 N s 155 -4.266061 7 N s
252 -4.208366 11 N py 175 3.618534 8 H s
266 -3.080479 12 H s 68 -2.799511 3 O s
64 -2.736664 3 O s 42 -2.473115 2 N px
Vector 124 Occ=0.000000D+00 E= 6.491342D-01
MO Center= -1.4D-01, 1.6D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.750361 6 N s 159 -19.323321 7 N s
196 10.234163 9 C s 105 -8.734809 5 C s
192 6.198499 9 C s 246 -5.008512 11 N s
103 -4.516352 5 C py 108 4.382572 5 C pz
162 -4.272775 7 N pz 135 -4.112509 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805357D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.009281 2 N s 132 -4.375534 6 N s
68 3.924963 3 O s 103 3.224083 5 C py
107 3.231345 5 C py 38 2.721853 2 N px
67 -2.605322 3 O pz 14 -2.495525 1 O s
11 -2.379844 1 O px 192 -2.367455 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901369D-01
MO Center= 4.7D-01, 7.8D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.511113 11 N s 196 3.453116 9 C s
195 3.330749 9 C pz 155 -3.053231 7 N s
105 -2.578969 5 C s 14 -2.543603 1 O s
252 -2.523427 11 N py 192 2.406278 9 C s
246 -2.377379 11 N s 132 2.312784 6 N s
Vector 127 Occ=0.000000D+00 E= 6.969109D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.682189 1 O s 41 -5.671705 2 N s
132 4.741898 6 N s 195 -4.700319 9 C pz
223 -4.424159 10 O s 43 4.082901 2 N py
103 -3.922942 5 C py 101 -3.688725 5 C s
39 3.633470 2 N py 107 -3.496192 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022813D-01
MO Center= 7.1D-02, -5.1D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.821651 5 C s 246 -6.729660 11 N s
159 5.792891 7 N s 196 5.263604 9 C s
105 -3.858052 5 C s 132 -3.630514 6 N s
41 -3.551088 2 N s 108 2.768866 5 C pz
40 2.675277 2 N pz 175 -2.182833 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170164D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.206454 7 N s 132 -12.375051 6 N s
196 -9.098431 9 C s 161 -6.971943 7 N py
105 6.366690 5 C s 101 5.977425 5 C s
250 -4.967013 11 N s 41 4.902216 2 N s
108 -4.867549 5 C pz 37 -4.307187 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284828D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.811961 6 N s 41 5.207491 2 N s
159 -5.164090 7 N s 108 -5.129129 5 C pz
196 -4.693984 9 C s 192 -3.531736 9 C s
250 -3.515934 11 N s 68 -3.340047 3 O s
106 3.287295 5 C px 103 -3.044569 5 C py
Vector 131 Occ=0.000000D+00 E= 7.425020D-01
MO Center= -7.0D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.233591 1 O s 196 -5.644017 9 C s
68 -4.705011 3 O s 192 -4.371459 9 C s
105 3.750138 5 C s 39 3.578717 2 N py
43 3.494849 2 N py 132 -3.069101 6 N s
108 -3.011594 5 C pz 250 2.980347 11 N s
Vector 132 Occ=0.000000D+00 E= 7.708138D-01
MO Center= -3.6D-01, -2.3D-01, 7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.763125 7 N s 132 -11.312724 6 N s
101 6.548235 5 C s 135 5.672464 6 N pz
134 -4.395640 6 N py 162 3.708265 7 N pz
68 -3.304115 3 O s 38 -3.153713 2 N px
246 -2.911965 11 N s 160 -2.516104 7 N px
Vector 133 Occ=0.000000D+00 E= 7.862590D-01
MO Center= 1.8D-01, -6.7D-02, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.242180 6 N s 159 -11.678813 7 N s
192 5.121058 9 C s 101 -4.618734 5 C s
68 4.327100 3 O s 14 -4.225045 1 O s
135 -3.558862 6 N pz 43 -3.041399 2 N py
38 2.640201 2 N px 162 -2.552154 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.966398D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.136505 6 N s 159 -10.386666 7 N s
101 6.272534 5 C s 246 -5.004159 11 N s
44 4.654711 2 N pz 68 -4.469441 3 O s
161 4.362950 7 N py 43 -2.887233 2 N py
42 -2.774669 2 N px 155 2.769686 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125172D-01
MO Center= 8.7D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.267340 3 O s 132 3.619657 6 N s
159 -3.329908 7 N s 42 2.677220 2 N px
41 -2.261381 2 N s 44 -1.984665 2 N pz
192 1.924244 9 C s 220 1.924639 10 O px
106 -1.735727 5 C px 250 -1.513978 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154866D-01
MO Center= 1.4D-01, -9.3D-02, 2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.877280 1 O s 37 -5.504496 2 N s
132 4.990643 6 N s 159 -4.709782 7 N s
41 -4.596591 2 N s 43 2.511695 2 N py
10 2.331334 1 O s 101 2.340125 5 C s
192 -2.306048 9 C s 39 2.222288 2 N py
Vector 137 Occ=0.000000D+00 E= 8.233466D-01
MO Center= 1.2D+00, 6.0D-01, -2.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.241837 9 C s 105 8.566750 5 C s
196 -7.054680 9 C s 159 6.399680 7 N s
223 -6.065681 10 O s 132 -5.926956 6 N s
219 -5.141624 10 O s 199 -4.500013 9 C pz
104 -4.410182 5 C pz 108 -4.411214 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446517D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.100657 5 C s 246 -3.578205 11 N s
196 -3.130338 9 C s 101 3.015895 5 C s
198 2.787614 9 C py 103 -2.388344 5 C py
192 2.176937 9 C s 108 -2.099974 5 C pz
132 -2.080615 6 N s 221 1.929818 10 O py
Vector 139 Occ=0.000000D+00 E= 8.605656D-01
MO Center= 1.9D-01, 5.7D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.303137 7 N s 132 -2.121929 6 N s
105 -2.050547 5 C s 196 1.881777 9 C s
14 -1.714958 1 O s 37 1.530670 2 N s
134 -1.373153 6 N py 135 1.275837 6 N pz
43 -1.200872 2 N py 102 -1.133143 5 C px
Vector 140 Occ=0.000000D+00 E= 9.005904D-01
MO Center= 1.1D-01, 7.3D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.816013 6 N s 159 -12.455331 7 N s
105 -6.805719 5 C s 196 6.474791 9 C s
155 6.411326 7 N s 128 -6.023455 6 N s
103 5.834023 5 C py 250 5.696360 11 N s
41 -4.943468 2 N s 108 4.721939 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084886D-01
MO Center= -1.7D-01, -4.6D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.266750 7 N s 132 9.543628 6 N s
101 5.941044 5 C s 68 4.018751 3 O s
246 -3.819194 11 N s 135 -3.133998 6 N pz
37 -2.977680 2 N s 162 -2.230554 7 N pz
67 -2.143346 3 O pz 43 -2.038751 2 N py
Vector 142 Occ=0.000000D+00 E= 9.349008D-01
MO Center= -1.9D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.488201 5 C s 192 -5.917021 9 C s
104 -5.320976 5 C pz 249 -5.205525 11 N pz
128 -4.940418 6 N s 196 3.836550 9 C s
155 3.681390 7 N s 195 -3.543698 9 C pz
37 3.418456 2 N s 247 3.308870 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588715D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.653992 7 N s 37 -5.722842 2 N s
104 5.360330 5 C pz 132 -5.025400 6 N s
246 4.675798 11 N s 250 4.406231 11 N s
196 -4.278089 9 C s 105 3.758406 5 C s
192 -3.127980 9 C s 41 -3.105131 2 N s
Vector 144 Occ=0.000000D+00 E= 9.885280D-01
MO Center= -1.7D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.727795 7 N s 132 -5.701250 6 N s
192 -4.582207 9 C s 101 4.322480 5 C s
246 4.171515 11 N s 128 -3.084838 6 N s
250 2.830565 11 N s 155 2.305747 7 N s
37 -2.285941 2 N s 276 -2.049295 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004953D+00
MO Center= -1.2D-02, -2.4D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.376687 9 C s 101 8.225106 5 C s
159 7.108754 7 N s 132 -6.371668 6 N s
249 -5.882475 11 N pz 128 3.478046 6 N s
103 -3.425824 5 C py 41 -3.153153 2 N s
105 3.063912 5 C s 68 2.726198 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021705D+00
MO Center= 1.1D-01, 2.8D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.831397 7 N s 132 -6.149121 6 N s
128 5.954205 6 N s 194 -4.405306 9 C py
158 -4.351248 7 N pz 161 -4.185873 7 N py
156 2.903462 7 N px 192 -2.895416 9 C s
155 -2.878968 7 N s 252 -2.888848 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036404D+00
MO Center= 1.9D-01, 1.5D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.354945 7 N s 192 -2.789843 9 C s
175 -2.033591 8 H s 132 -1.930814 6 N s
101 1.889071 5 C s 252 1.791214 11 N py
266 1.778400 12 H s 158 -1.572727 7 N pz
42 -1.539205 2 N px 161 1.522595 7 N py
Vector 148 Occ=0.000000D+00 E= 1.053817D+00
MO Center= 2.2D-01, 7.4D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.290901 6 N s 158 -5.424713 7 N pz
41 -4.033452 2 N s 192 -4.019897 9 C s
156 3.488955 7 N px 159 3.107483 7 N s
68 3.019779 3 O s 266 3.014372 12 H s
194 -2.916170 9 C py 252 2.701471 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074537D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.060342 11 N s 250 6.085293 11 N s
194 4.729715 9 C py 266 -3.954251 12 H s
101 3.117807 5 C s 192 -2.801143 9 C s
253 -2.767869 11 N pz 175 2.640810 8 H s
41 -2.437723 2 N s 37 -2.309778 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083408D+00
MO Center= 6.8D-02, 1.1D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.229335 5 C s 159 4.744920 7 N s
155 3.747966 7 N s 128 -3.405482 6 N s
246 -3.408358 11 N s 250 -3.071220 11 N s
132 -2.992297 6 N s 249 -2.519954 11 N pz
175 -2.484198 8 H s 158 2.454165 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.130060D+00
MO Center= -2.1D-01, -3.2D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.827993 9 C s 41 4.042689 2 N s
248 -3.969822 11 N py 68 -3.420245 3 O s
103 3.386074 5 C py 155 3.399269 7 N s
249 2.934877 11 N pz 39 -2.763457 2 N py
194 -2.775245 9 C py 101 -2.495754 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169569D+00
MO Center= 2.2D-01, 5.2D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.309788 6 N s 41 -5.287960 2 N s
159 -4.945162 7 N s 14 4.759397 1 O s
101 3.894054 5 C s 175 -3.570628 8 H s
103 -3.120034 5 C py 43 2.805565 2 N py
249 -2.758286 11 N pz 219 -2.721990 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179724D+00
MO Center= 1.8D-01, 5.8D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.256385 2 N s 132 2.406308 6 N s
68 -1.729838 3 O s 159 -1.612688 7 N s
14 -1.578495 1 O s 44 1.570001 2 N pz
175 -1.313376 8 H s 249 -1.261327 11 N pz
219 -1.250558 10 O s 266 -1.227857 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232090D+00
MO Center= -4.0D-01, -1.4D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.426836 3 O s 41 -7.181782 2 N s
132 4.665119 6 N s 159 -3.622467 7 N s
42 3.158859 2 N px 64 -3.171585 3 O s
248 -3.012185 11 N py 250 -2.985252 11 N s
194 -2.664535 9 C py 44 -2.414203 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242398D+00
MO Center= -6.4D-02, -4.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.821412 2 N s 14 -9.167802 1 O s
68 -3.764892 3 O s 10 3.477576 1 O s
132 -3.442783 6 N s 159 3.160964 7 N s
43 -2.978592 2 N py 108 -2.800853 5 C pz
196 -2.524931 9 C s 64 2.489931 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266648D+00
MO Center= 2.8D-01, 4.3D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.466497 2 N s 14 -3.613509 1 O s
157 -3.293154 7 N py 192 -3.297763 9 C s
159 3.255041 7 N s 161 -3.196189 7 N py
196 -3.093223 9 C s 250 -3.068974 11 N s
132 -2.973391 6 N s 10 2.715037 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278780D+00
MO Center= -3.7D-02, -3.2D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.635856 1 O s 192 -7.224677 9 C s
43 6.775277 2 N py 68 -5.817331 3 O s
41 -5.714178 2 N s 101 -4.946078 5 C s
155 4.097352 7 N s 42 -4.048889 2 N px
157 -3.444902 7 N py 248 3.414457 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308674D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.839908 9 C s 159 5.756986 7 N s
105 4.918329 5 C s 132 -4.711511 6 N s
175 -3.683973 8 H s 157 3.401205 7 N py
161 3.305420 7 N py 103 2.972857 5 C py
135 2.977422 6 N pz 246 2.966553 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316786D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.042528 9 C s 68 -4.571285 3 O s
246 -4.240840 11 N s 41 3.744029 2 N s
37 3.618555 2 N s 248 -3.118849 11 N py
219 -2.974797 10 O s 250 -2.199067 11 N s
252 -1.893653 11 N py 43 1.673752 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324815D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.365865 2 N s 68 -7.359571 3 O s
192 4.263187 9 C s 132 -4.193091 6 N s
159 3.683653 7 N s 219 -3.342757 10 O s
104 -2.905890 5 C pz 64 2.522995 3 O s
108 -2.514829 5 C pz 252 -2.325520 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358732D+00
MO Center= 1.2D-01, 1.2D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.912418 2 N s 101 -7.437660 5 C s
192 6.873296 9 C s 104 -5.764065 5 C pz
103 5.184522 5 C py 219 -5.137357 10 O s
40 -4.645879 2 N pz 41 3.591381 2 N s
105 -3.382049 5 C s 195 -2.831031 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366364D+00
MO Center= -1.4D-01, -5.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.401234 2 N s 104 -8.217426 5 C pz
101 -8.079668 5 C s 68 5.479384 3 O s
39 4.936459 2 N py 105 -4.949293 5 C s
102 4.415517 5 C px 196 4.253280 9 C s
159 -3.801556 7 N s 40 -3.772518 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393331D+00
MO Center= 3.3D-01, 9.1D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.741958 6 N s 68 7.399223 3 O s
14 -6.860977 1 O s 219 -6.710054 10 O s
159 -6.444616 7 N s 195 -5.850028 9 C pz
43 -5.629892 2 N py 192 5.170229 9 C s
223 -4.587005 10 O s 128 -4.509110 6 N s
Vector 164 Occ=0.000000D+00 E= 1.395201D+00
MO Center= 1.5D-03, 9.2D-02, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.256451 5 C s 128 -5.715187 6 N s
14 3.892330 1 O s 68 -3.668801 3 O s
192 3.012324 9 C s 158 2.963702 7 N pz
246 -2.975534 11 N s 248 -2.942171 11 N py
266 -2.899364 12 H s 252 -2.859359 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444596D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.373933 5 C s 246 -5.689584 11 N s
103 -4.677688 5 C py 40 3.648904 2 N pz
249 -3.578182 11 N pz 37 -3.331079 2 N s
38 -3.157253 2 N px 250 -3.138556 11 N s
102 2.733870 5 C px 104 -2.490882 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476511D+00
MO Center= -2.6D-01, -4.0D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.381036 5 C s 128 -7.522968 6 N s
37 -5.557442 2 N s 155 3.981741 7 N s
41 -2.864979 2 N s 132 -2.776737 6 N s
131 2.746081 6 N pz 40 2.063493 2 N pz
252 -2.021012 11 N py 161 -1.951591 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504059D+00
MO Center= 3.6D-01, 6.1D-01, -8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.572320 6 N s 101 -5.577762 5 C s
155 -4.371527 7 N s 105 -3.411200 5 C s
196 3.197227 9 C s 37 3.010454 2 N s
246 -3.020902 11 N s 132 2.610921 6 N s
219 -2.525088 10 O s 41 -2.505518 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542392D+00
MO Center= 1.8D-01, -2.4D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.158336 5 C s 37 6.757423 2 N s
41 5.649392 2 N s 265 -4.268885 12 H s
246 4.177181 11 N s 250 -3.780062 11 N s
155 3.695719 7 N s 159 -3.456356 7 N s
195 3.251392 9 C pz 248 -3.228410 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603964D+00
MO Center= -1.1D-01, 1.3D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.316936 5 C s 246 -7.968035 11 N s
192 6.789087 9 C s 132 -5.214918 6 N s
159 4.737821 7 N s 128 -4.647848 6 N s
103 3.304010 5 C py 248 -3.228234 11 N py
130 3.158255 6 N py 250 -2.847811 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620418D+00
MO Center= -3.4D-01, -3.7D-01, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.056643 6 N s 128 5.733269 6 N s
246 -4.892971 11 N s 103 -4.729991 5 C py
159 -4.633834 7 N s 192 3.113439 9 C s
37 -2.806948 2 N s 130 -2.778321 6 N py
195 2.654600 9 C pz 155 -2.339867 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628301D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.564908 7 N s 192 -10.882749 9 C s
246 10.152615 11 N s 128 -7.518625 6 N s
195 -6.533834 9 C pz 132 -5.459674 6 N s
103 5.014174 5 C py 250 4.582076 11 N s
193 3.815657 9 C px 101 -3.737495 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659203D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.705893 11 N s 159 6.944659 7 N s
132 -6.655584 6 N s 192 -4.351798 9 C s
155 -4.153360 7 N s 101 -3.598085 5 C s
105 -3.187526 5 C s 161 -2.937324 7 N py
265 -2.680470 12 H s 162 2.483653 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694963D+00
MO Center= -2.7D-01, 3.1D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.321812 7 N s 132 -15.371027 6 N s
155 -12.108084 7 N s 128 11.004774 6 N s
246 5.620071 11 N s 196 -5.565606 9 C s
135 5.426839 6 N pz 131 -4.980376 6 N pz
158 -4.494692 7 N pz 162 4.219323 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738316D+00
MO Center= -1.7D-01, 6.0D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.634367 11 N s 174 4.150179 8 H s
195 -3.232617 9 C pz 157 -3.168242 7 N py
155 -3.095093 7 N s 161 -3.101651 7 N py
132 2.998060 6 N s 101 -2.863679 5 C s
196 -2.713110 9 C s 192 -2.669747 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762189D+00
MO Center= 2.5D-02, -3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.033960 2 N s 101 -2.556127 5 C s
250 -2.076652 11 N s 192 2.034925 9 C s
64 -1.902846 3 O s 104 -1.795213 5 C pz
44 -1.598286 2 N pz 39 1.480745 2 N py
10 -1.413135 1 O s 196 1.385492 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786319D+00
MO Center= 5.8D-01, 3.1D-02, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.983709 13 H s 10 2.848631 1 O s
192 -2.356546 9 C s 101 2.146740 5 C s
37 -2.089085 2 N s 155 1.737261 7 N s
11 -1.653706 1 O px 207 -1.556951 9 C d 0
128 -1.285968 6 N s 196 -1.261328 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805401D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.446050 7 N s 128 6.373996 6 N s
155 -5.262905 7 N s 132 -4.521135 6 N s
275 3.577917 13 H s 131 -3.099165 6 N pz
37 -3.011882 2 N s 68 -3.009388 3 O s
64 2.790433 3 O s 104 2.639865 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866100D+00
MO Center= -1.0D-02, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.676970 6 N s 41 -4.415996 2 N s
250 4.135475 11 N s 83 3.985521 4 H s
64 -3.951665 3 O s 159 -3.700039 7 N s
108 3.616475 5 C pz 174 3.507968 8 H s
195 -3.516852 9 C pz 219 -3.516504 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907833D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.265358 5 C s 250 -5.022834 11 N s
37 -4.470910 2 N s 159 4.198228 7 N s
265 -4.171902 12 H s 105 3.690341 5 C s
10 3.622298 1 O s 103 -3.495561 5 C py
40 2.834990 2 N pz 275 -2.719944 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950136D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.278890 6 N s 83 3.916108 4 H s
275 3.682139 13 H s 10 -3.535718 1 O s
101 3.345443 5 C s 64 -3.248739 3 O s
155 2.268693 7 N s 67 -2.094827 3 O pz
104 -2.063005 5 C pz 265 -2.019062 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007123D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.996349 1 O s 39 5.569008 2 N py
37 -3.762461 2 N s 41 3.541338 2 N s
12 3.094368 1 O py 38 -2.705565 2 N px
103 -2.708468 5 C py 128 2.443903 6 N s
159 2.274222 7 N s 64 -2.039159 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047242D+00
MO Center= -1.1D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.404303 3 O s 41 6.852004 2 N s
37 -6.744268 2 N s 38 3.832423 2 N px
40 -3.725297 2 N pz 65 3.423830 3 O px
246 2.612135 11 N s 103 2.574462 5 C py
196 -2.478575 9 C s 39 -2.358972 2 N py
Vector 183 Occ=0.000000D+00 E= 2.145977D+00
MO Center= -2.8D-01, -1.0D+00, 8.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.904190 2 N s 37 -4.058041 2 N s
68 -3.285667 3 O s 196 -3.023087 9 C s
108 -2.696844 5 C pz 159 -2.347400 7 N s
12 2.267569 1 O py 10 2.182419 1 O s
83 2.100758 4 H s 132 2.089657 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170172D+00
MO Center= 3.8D-01, 4.2D-01, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.073967 2 N s 206 -1.804624 9 C d -1
132 -1.787800 6 N s 14 -1.595247 1 O s
107 1.595641 5 C py 249 1.600199 11 N pz
115 -1.579121 5 C d -1 174 -1.563404 8 H s
221 -1.563702 10 O py 196 -1.412884 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210803D+00
MO Center= -1.0D-01, -4.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.500290 6 N s 159 -2.928087 7 N s
196 2.398295 9 C s 10 2.085930 1 O s
105 -1.932715 5 C s 246 -1.818794 11 N s
64 -1.755620 3 O s 118 1.752107 5 C d 2
103 -1.620417 5 C py 116 1.566814 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280166D+00
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.778798 10 O s 192 9.418898 9 C s
195 -5.001600 9 C pz 159 -4.785775 7 N s
222 -4.675632 10 O pz 223 -4.654467 10 O s
132 4.106829 6 N s 104 -3.486311 5 C pz
128 -3.182136 6 N s 155 2.960418 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322558D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061329 1 O s 43 2.871445 2 N py
192 -2.562265 9 C s 68 -2.098752 3 O s
219 1.717553 10 O s 67 1.428647 3 O pz
44 1.392215 2 N pz 107 -1.363417 5 C py
41 -1.333500 2 N s 12 1.196369 1 O py
Vector 188 Occ=0.000000D+00 E= 2.390958D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.415442 9 C px 41 1.095749 2 N s
14 -1.079832 1 O s 192 1.053208 9 C s
43 -0.958996 2 N py 185 -0.943289 9 C px
276 -0.855321 13 H s 42 0.754710 2 N px
191 0.728636 9 C pz 68 0.692385 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442468D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.154025 2 N s 68 -3.497765 3 O s
14 -2.924705 1 O s 37 1.897857 2 N s
101 -1.882848 5 C s 83 1.847184 4 H s
108 -1.777355 5 C pz 44 1.708668 2 N pz
107 1.613379 5 C py 275 1.598816 13 H s
Vector 190 Occ=0.000000D+00 E= 2.482046D+00
MO Center= -6.5D-02, -2.2D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.028366 3 O s 42 1.908259 2 N px
14 -1.721887 1 O s 43 -1.423983 2 N py
159 1.405540 7 N s 132 -1.264561 6 N s
98 1.134105 5 C px 250 -1.077285 11 N s
265 -1.007129 12 H s 155 -0.782225 7 N s
Vector 191 Occ=0.000000D+00 E= 2.601589D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.597682 7 N s 265 4.415302 12 H s
132 4.258783 6 N s 248 4.174242 11 N py
105 -3.811504 5 C s 101 -3.751787 5 C s
174 -3.765751 8 H s 157 3.515268 7 N py
250 2.828256 11 N s 196 2.102241 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776114D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.550855 7 N s 132 -7.520818 6 N s
250 6.675356 11 N s 192 -6.067802 9 C s
246 4.963743 11 N s 174 4.531519 8 H s
41 -4.346458 2 N s 157 -4.272787 7 N py
248 3.434105 11 N py 101 -3.061260 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832509D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.758976 11 N s 132 -0.742467 6 N s
128 -0.735579 6 N s 159 0.733244 7 N s
41 -0.678435 2 N s 200 0.670705 9 C d -2
275 0.509662 13 H s 109 -0.496996 5 C d -2
195 -0.445639 9 C pz 113 0.422328 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858428D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.619303 11 N s 132 -1.144023 6 N s
192 -1.053120 9 C s 64 1.011617 3 O s
159 1.011421 7 N s 103 0.887717 5 C py
41 0.862649 2 N s 38 0.681679 2 N px
10 -0.663848 1 O s 130 0.638724 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876398D+00
MO Center= 5.5D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.928880 11 N s 246 -3.034156 11 N s
159 -2.898470 7 N s 192 2.651997 9 C s
128 -2.441682 6 N s 132 2.370264 6 N s
155 2.378213 7 N s 105 -2.340009 5 C s
219 -2.072218 10 O s 196 1.890716 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912203D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.230940 7 N s 101 1.101547 5 C s
132 -0.930013 6 N s 192 -0.902523 9 C s
250 -0.658070 11 N s 135 0.636444 6 N pz
105 0.592410 5 C s 37 -0.583891 2 N s
200 -0.555394 9 C d -2 83 0.548769 4 H s
Vector 197 Occ=0.000000D+00 E= 2.942587D+00
MO Center= 3.2D-01, -1.3D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.414986 5 C s 128 -2.767838 6 N s
37 -2.295257 2 N s 41 2.218728 2 N s
155 2.049101 7 N s 246 -2.002847 11 N s
132 -1.547669 6 N s 190 -1.430381 9 C py
250 1.410889 11 N s 223 -1.347753 10 O s
Vector 198 Occ=0.000000D+00 E= 3.003781D+00
MO Center= 3.4D-01, 5.2D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.306920 7 N s 128 4.160123 6 N s
103 -2.799495 5 C py 37 -1.967830 2 N s
130 -1.797075 6 N py 249 -1.697579 11 N pz
250 -1.694455 11 N s 99 -1.659888 5 C py
190 1.555063 9 C py 41 1.506266 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009043D+00
MO Center= 4.6D-01, 4.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.648947 7 N s 128 -2.049014 6 N s
103 1.285348 5 C py 190 -1.082911 9 C py
249 1.019221 11 N pz 37 1.009065 2 N s
41 -1.005409 2 N s 130 0.960288 6 N py
250 0.872083 11 N s 99 0.827262 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083519D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.867892 7 N s 250 -2.075698 11 N s
101 1.973477 5 C s 157 -1.702697 7 N py
206 -1.575524 9 C d -1 194 -1.557457 9 C py
132 -1.437744 6 N s 161 -1.319752 7 N py
198 -1.183070 9 C py 174 1.094521 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119235D+00
MO Center= 4.4D-01, 1.0D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.041500 9 C s 128 2.829417 6 N s
132 2.765294 6 N s 37 -2.291349 2 N s
103 -2.213319 5 C py 265 2.206868 12 H s
248 2.005026 11 N py 159 -1.851783 7 N s
99 -1.795052 5 C py 250 1.477906 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133971D+00
MO Center= 1.9D-01, 7.0D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.470712 5 C s 159 -3.467280 7 N s
192 -3.316494 9 C s 249 -3.201871 11 N pz
104 -2.344176 5 C pz 132 2.280269 6 N s
41 -2.174216 2 N s 196 1.813958 9 C s
246 -1.798869 11 N s 247 1.760115 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183298D+00
MO Center= 2.0D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.889130 7 N px 148 -0.733531 7 N px
159 -0.712501 7 N s 154 0.587123 7 N pz
132 0.568272 6 N s 14 -0.520330 1 O s
177 0.499046 8 H px 125 0.486862 6 N px
129 -0.473292 6 N px 250 0.469564 11 N s
Vector 204 Occ=0.000000D+00 E= 3.224652D+00
MO Center= -1.7D-03, 7.2D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.224483 11 N s 250 3.082027 11 N s
248 2.707530 11 N py 101 -2.660745 5 C s
104 2.551854 5 C pz 37 -2.362520 2 N s
265 2.124118 12 H s 159 -2.039373 7 N s
40 1.876089 2 N pz 132 1.871699 6 N s
Vector 205 Occ=0.000000D+00 E= 3.234991D+00
MO Center= -1.1D-02, 5.2D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.046657 2 N s 250 -4.155148 11 N s
132 -3.859823 6 N s 248 -3.866663 11 N py
155 -2.675766 7 N s 196 -2.542106 9 C s
37 -2.426063 2 N s 161 -2.360423 7 N py
105 2.287706 5 C s 265 -2.274950 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302550D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435889 11 N s 219 -3.952927 10 O s
37 -3.522225 2 N s 195 -2.973831 9 C pz
248 2.887866 11 N py 191 -2.547351 9 C pz
104 2.012473 5 C pz 100 1.766781 5 C pz
155 1.688349 7 N s 194 1.576403 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332802D+00
MO Center= 6.8D-01, -6.0D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776303 11 N px 268 0.688786 12 H px
239 -0.639875 11 N px 246 0.627331 11 N s
38 -0.621441 2 N px 41 -0.604293 2 N s
248 0.567749 11 N py 250 0.548434 11 N s
132 0.495059 6 N s 245 0.495482 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398487D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.826185 2 N s 14 -1.217510 1 O s
38 1.179305 2 N px 34 -1.007633 2 N px
43 -0.947769 2 N py 132 0.919706 6 N s
101 -0.899524 5 C s 246 0.866008 11 N s
159 -0.829139 7 N s 36 -0.791008 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425646D+00
MO Center= -4.7D-01, -1.8D-01, 7.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.630651 2 N s 159 -2.553841 7 N s
246 2.561522 11 N s 132 2.195838 6 N s
101 -2.000097 5 C s 195 -1.099999 9 C pz
223 -1.103392 10 O s 135 -1.047242 6 N pz
250 0.886967 11 N s 68 -0.879001 3 O s
Vector 210 Occ=0.000000D+00 E= 3.433193D+00
MO Center= -3.1D-01, 5.2D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.381367 2 N s 246 1.534167 11 N s
159 -1.324436 7 N s 132 1.181590 6 N s
101 -1.101101 5 C s 108 -0.853535 5 C pz
68 -0.790464 3 O s 196 -0.777240 9 C s
125 0.771353 6 N px 14 -0.709698 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466758D+00
MO Center= -6.3D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.756195 7 N s 132 -3.020251 6 N s
135 1.937860 6 N pz 101 1.732805 5 C s
134 -1.417438 6 N py 39 -1.403703 2 N py
43 -1.115469 2 N py 252 1.102226 11 N py
246 1.066170 11 N s 265 -1.053602 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500733D+00
MO Center= 9.1D-02, 2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.091291 6 N s 159 -4.200793 7 N s
192 1.682634 9 C s 175 -1.510906 8 H s
161 1.488207 7 N py 162 -1.481743 7 N pz
219 -1.291234 10 O s 266 1.276381 12 H s
196 1.177260 9 C s 135 -1.116363 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537559D+00
MO Center= -6.8D-01, -5.4D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.608059 7 N s 41 -1.241288 2 N s
132 -1.060911 6 N s 250 -0.953261 11 N s
86 -0.866596 4 H px 266 0.865636 12 H s
44 -0.859277 2 N pz 104 0.826399 5 C pz
37 -0.773875 2 N s 249 0.766218 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565030D+00
MO Center= -2.1D-02, -2.6D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.703031 7 N s 132 -3.214657 6 N s
192 -1.419956 9 C s 249 1.316441 11 N pz
104 1.281960 5 C pz 266 1.225453 12 H s
247 -1.185145 11 N px 68 -1.115222 3 O s
219 1.053569 10 O s 135 0.995400 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575530D+00
MO Center= -1.1D-01, 2.2D-01, 5.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.068274 6 N s 159 -1.976590 7 N s
249 -1.012572 11 N pz 192 1.004957 9 C s
156 0.715286 7 N px 68 0.709035 3 O s
152 -0.707927 7 N px 246 -0.703690 11 N s
102 0.674212 5 C px 219 -0.655614 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629536D+00
MO Center= 6.5D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.096471 11 N px 249 0.849846 11 N pz
243 -0.832429 11 N px 268 0.723536 12 H px
239 0.639942 11 N px 159 0.622284 7 N s
132 -0.609302 6 N s 102 -0.541026 5 C px
271 -0.530656 12 H px 245 -0.515038 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635364D+00
MO Center= -3.1D-01, -3.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.845104 2 N s 132 3.209994 6 N s
159 -3.008407 7 N s 101 -2.860714 5 C s
105 -2.670053 5 C s 155 2.381874 7 N s
41 2.200966 2 N s 196 2.140326 9 C s
104 -1.995335 5 C pz 192 1.955750 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700502D+00
MO Center= 5.2D-03, -7.1D-02, 6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.023807 5 C s 37 -2.730076 2 N s
159 2.532330 7 N s 155 -2.267765 7 N s
192 2.095569 9 C s 266 -1.754115 12 H s
105 1.702896 5 C s 104 1.652742 5 C pz
115 -1.587962 5 C d -1 248 -1.590822 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719707D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.735050 7 N s 101 1.671701 5 C s
276 -1.654149 13 H s 14 1.368877 1 O s
246 -1.334005 11 N s 159 1.257058 7 N s
266 -1.234037 12 H s 41 -1.166852 2 N s
128 1.070657 6 N s 132 -1.016707 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730541D+00
MO Center= -3.5D-01, 4.8D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715882 2 N s 246 -2.352254 11 N s
192 2.082688 9 C s 159 -1.811204 7 N s
196 1.762119 9 C s 105 -1.620852 5 C s
104 -1.541141 5 C pz 14 -1.411582 1 O s
84 1.208861 4 H s 101 -1.185719 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743748D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.590041 11 N s 155 -2.520407 7 N s
132 2.498454 6 N s 192 2.332565 9 C s
159 -1.937059 7 N s 128 1.828946 6 N s
84 -1.697964 4 H s 103 -1.478234 5 C py
101 1.452699 5 C s 104 -1.374450 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.834964D+00
MO Center= 4.9D-01, 4.2D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.678119 9 C s 248 -2.809894 11 N py
246 -2.688514 11 N s 101 2.555239 5 C s
159 -2.101841 7 N s 196 1.964437 9 C s
132 1.951975 6 N s 157 1.863613 7 N py
128 -1.814375 6 N s 252 -1.729362 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849373D+00
MO Center= 3.3D-01, -1.0D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.611684 7 N s 132 5.317626 6 N s
101 -4.492476 5 C s 105 -2.749589 5 C s
249 2.738594 11 N pz 250 2.228127 11 N s
196 2.038596 9 C s 246 1.968903 11 N s
158 -1.861528 7 N pz 135 -1.812133 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916396D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.017214 6 N s 159 -4.277580 7 N s
246 -2.173086 11 N s 250 -2.006439 11 N s
192 1.715296 9 C s 196 1.661646 9 C s
128 1.637430 6 N s 10 -1.528359 1 O s
35 -1.450621 2 N py 155 -1.451000 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088356D+00
MO Center= -2.8D-01, 5.2D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.257465 6 N s 101 -2.568525 5 C s
159 2.220848 7 N s 155 -2.171716 7 N s
132 -1.444749 6 N s 158 -1.427570 7 N pz
246 -1.308823 11 N s 103 -1.271190 5 C py
41 1.244156 2 N s 131 -1.182963 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262634D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.746691 6 N s 159 5.016104 7 N s
155 -4.120963 7 N s 132 -3.919303 6 N s
37 -2.268629 2 N s 158 -2.024142 7 N pz
131 -1.671902 6 N pz 192 1.565297 9 C s
99 -1.499510 5 C py 41 1.395078 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315900D+00
MO Center= -5.0D-02, 1.4D+00, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.484957 6 N s 155 1.411655 7 N s
159 -1.395748 7 N s 128 -1.307902 6 N s
192 -1.178194 9 C s 196 1.075707 9 C s
105 -1.009154 5 C s 219 0.819424 10 O s
165 -0.658153 7 N d 0 174 -0.612384 8 H s
Vector 228 Occ=0.000000D+00 E= 4.322755D+00
MO Center= 2.7D-01, 1.2D+00, -8.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.225828 6 N s 159 -2.768422 7 N s
192 -2.307451 9 C s 196 2.059157 9 C s
105 -2.031455 5 C s 155 2.007428 7 N s
219 1.838512 10 O s 174 -1.450432 8 H s
128 -1.245280 6 N s 246 1.156776 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362978D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.767766 5 C s 37 -4.451709 2 N s
155 2.270076 7 N s 159 -2.102864 7 N s
103 -1.869074 5 C py 128 -1.642443 6 N s
40 1.470630 2 N pz 246 -1.459570 11 N s
158 1.405693 7 N pz 131 1.160121 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412878D+00
MO Center= -2.7D-01, 9.8D-01, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.560247 6 N d -2 163 0.452669 7 N d -2
140 -0.426185 6 N d 2 137 0.423098 6 N d -1
42 0.395027 2 N px 141 -0.390035 6 N d -2
10 0.348045 1 O s 275 -0.333629 13 H s
47 0.325126 2 N d 0 101 0.294192 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459326D+00
MO Center= 8.2D-02, -3.2D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.584518 11 N d 0 43 0.580959 2 N py
102 0.564107 5 C px 67 0.544531 3 O pz
39 0.517682 2 N py 14 0.494769 1 O s
54 0.484821 2 N d 2 10 0.480248 1 O s
49 -0.478955 2 N d 2 38 -0.444419 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484270D+00
MO Center= -2.1D-01, 1.1D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.664476 5 C s 41 0.651282 2 N s
45 0.552669 2 N d -2 50 -0.519292 2 N d -2
64 0.500222 3 O s 159 -0.369338 7 N s
46 0.361356 2 N d -1 40 -0.353466 2 N pz
136 0.326937 6 N d -2 103 0.319851 5 C py
Vector 233 Occ=0.000000D+00 E= 4.526805D+00
MO Center= -1.5D-01, 3.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.980748 5 C s 128 -4.786558 6 N s
103 1.827085 5 C py 155 1.810883 7 N s
246 -1.455888 11 N s 252 -1.240779 11 N py
130 1.089965 6 N py 37 -0.983421 2 N s
196 0.969432 9 C s 131 0.952875 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543217D+00
MO Center= -7.9D-02, 3.1D-01, 2.8D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.476897 5 C s 128 -1.117203 6 N s
41 -0.570609 2 N s 246 -0.566375 11 N s
129 -0.549216 6 N px 138 -0.489913 6 N d 0
47 0.484983 2 N d 0 170 0.477523 7 N d 0
10 0.470173 1 O s 158 0.472495 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573160D+00
MO Center= -9.8D-02, -9.0D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.976337 5 C s 37 -2.109674 2 N s
246 -2.050176 11 N s 128 -1.999796 6 N s
105 1.644962 5 C s 14 -1.268723 1 O s
9 -1.071739 1 O pz 192 1.008026 9 C s
43 -0.999300 2 N py 250 -0.993045 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576591D+00
MO Center= -6.0D-02, 6.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.380805 5 C s 105 1.333496 5 C s
41 1.246849 2 N s 196 -1.189230 9 C s
68 -1.110436 3 O s 128 -1.088859 6 N s
37 -1.021343 2 N s 108 -0.913808 5 C pz
42 -0.797112 2 N px 44 0.771851 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605637D+00
MO Center= -6.2D-01, -3.6D-01, 9.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.424023 5 C s 128 -2.838875 6 N s
105 2.560562 5 C s 196 -2.241703 9 C s
155 2.225917 7 N s 68 -1.720274 3 O s
159 -1.666235 7 N s 108 -1.433535 5 C pz
37 -1.409878 2 N s 42 -1.370593 2 N px
Vector 238 Occ=0.000000D+00 E= 4.624872D+00
MO Center= 3.3D-01, 4.9D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383279 6 N s 159 -2.936817 7 N s
155 2.667778 7 N s 246 -2.191554 11 N s
130 -1.588276 6 N py 134 1.527647 6 N py
135 -1.427565 6 N pz 131 1.346889 6 N pz
195 -1.258944 9 C pz 158 1.238703 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651073D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.964769 10 O px 212 -0.773216 10 O px
101 -0.693856 5 C s 220 -0.693971 10 O px
218 0.580362 10 O pz 214 -0.467787 10 O pz
43 0.444031 2 N py 222 -0.429893 10 O pz
52 0.408092 2 N d 0 224 0.398751 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676241D+00
MO Center= 3.3D-02, -1.2D-01, -5.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.631831 11 N s 101 -0.565488 5 C s
105 -0.547327 5 C s 108 0.538362 5 C pz
250 0.536783 11 N s 52 0.518102 2 N d 0
196 0.520358 9 C s 141 -0.510106 6 N d -2
114 -0.495347 5 C d -2 192 -0.485640 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691269D+00
MO Center= -2.9D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.195670 6 N s 159 -5.152467 7 N s
155 -2.073113 7 N s 37 -2.041375 2 N s
192 1.942571 9 C s 103 -1.583111 5 C py
130 -1.572015 6 N py 128 1.499860 6 N s
195 1.355922 9 C pz 162 -1.286832 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735326D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.006679 5 C s 216 0.777327 10 O px
105 0.646028 5 C s 37 -0.610106 2 N s
212 -0.607062 10 O px 132 -0.527385 6 N s
116 -0.520631 5 C d 0 259 -0.517325 11 N d -2
263 0.494041 11 N d 2 128 -0.482836 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770115D+00
MO Center= -4.2D-01, -6.0D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.136770 5 C s 105 1.321354 5 C s
246 -1.209535 11 N s 41 -1.061225 2 N s
159 1.007126 7 N s 132 -0.897883 6 N s
104 -0.852858 5 C pz 250 -0.719450 11 N s
44 0.685877 2 N pz 61 -0.623031 3 O px
Vector 244 Occ=0.000000D+00 E= 4.807146D+00
MO Center= 1.6D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575118 7 N s 132 2.536085 6 N s
105 -2.248048 5 C s 128 -2.001565 6 N s
159 -1.942961 7 N s 192 -1.833516 9 C s
104 -1.439895 5 C pz 196 1.356973 9 C s
195 -1.272370 9 C pz 37 1.258820 2 N s
Vector 245 Occ=0.000000D+00 E= 4.830264D+00
MO Center= 4.2D-01, -1.9D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.677187 5 C s 41 -2.273911 2 N s
37 -1.948457 2 N s 128 -1.724667 6 N s
132 1.641925 6 N s 104 1.471032 5 C pz
40 1.316216 2 N pz 103 -1.147117 5 C py
155 1.147117 7 N s 260 1.028601 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882375D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.208358 5 C s 246 -1.538617 11 N s
41 -1.316765 2 N s 248 1.168107 11 N py
266 1.122314 12 H s 261 -0.984495 11 N d 0
196 0.952832 9 C s 37 -0.937250 2 N s
262 -0.865864 11 N d 1 249 -0.825466 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945316D+00
MO Center= -3.4D-01, 4.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.002773 2 N s 159 -1.859582 7 N s
128 -1.843537 6 N s 132 1.824686 6 N s
10 1.267556 1 O s 131 1.148974 6 N pz
104 -1.040665 5 C pz 39 0.954207 2 N py
103 0.943441 5 C py 100 -0.828706 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992652D+00
MO Center= -2.5D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.545324 6 N s 159 -3.478749 7 N s
155 2.118804 7 N s 246 2.098839 11 N s
158 1.926427 7 N pz 131 1.813768 6 N pz
130 -1.531521 6 N py 101 -1.511750 5 C s
128 -1.409389 6 N s 64 -1.303293 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997179D+00
MO Center= -2.4D-01, -8.6D-01, 7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.604840 6 N s 159 -1.152634 7 N s
10 -1.108146 1 O s 132 1.071133 6 N s
103 -0.983237 5 C py 118 0.969860 5 C d 2
155 -0.956710 7 N s 260 -0.958728 11 N d -1
249 -0.946028 11 N pz 130 -0.918512 6 N py
Vector 250 Occ=0.000000D+00 E= 5.085561D+00
MO Center= 6.8D-02, 2.8D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.453237 5 C pz 265 2.261428 12 H s
155 -2.182973 7 N s 250 2.100762 11 N s
41 -2.057512 2 N s 37 -1.939203 2 N s
248 1.669562 11 N py 105 -1.642097 5 C s
108 1.443663 5 C pz 246 1.443693 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137864D+00
MO Center= 4.7D-01, 4.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.477075 7 N s 132 -2.537578 6 N s
194 -1.709010 9 C py 157 -1.695311 7 N py
174 1.610370 8 H s 37 -1.467414 2 N s
206 -1.319783 9 C d -1 250 -1.273518 11 N s
245 1.264121 11 N pz 161 -1.241617 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212655D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.047125 3 O s 159 1.859742 7 N s
132 -1.682232 6 N s 68 -1.641274 3 O s
100 -1.114106 5 C pz 36 -1.083173 2 N pz
83 -1.019494 4 H s 61 0.898807 3 O px
265 -0.868970 12 H s 115 0.855296 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329478D+00
MO Center= -1.1D-02, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933681 9 C s 14 1.770253 1 O s
155 -1.635606 7 N s 10 -1.581847 1 O s
68 -1.583299 3 O s 101 1.115674 5 C s
174 1.112203 8 H s 196 1.051554 9 C s
64 1.045914 3 O s 37 -1.034677 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420461D+00
MO Center= 9.5D-02, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911279 7 N s 265 2.771124 12 H s
174 -2.548321 8 H s 128 -2.430328 6 N s
250 2.410781 11 N s 249 1.541273 11 N pz
248 1.518608 11 N py 14 1.432460 1 O s
172 -1.437486 7 N d 2 103 1.413885 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559672D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.114679 7 N s 132 4.652966 6 N s
246 -4.672750 11 N s 68 2.233771 3 O s
196 1.754560 9 C s 161 1.704224 7 N py
192 1.607611 9 C s 14 -1.472779 1 O s
128 1.401023 6 N s 64 -1.312042 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597444D+00
MO Center= -2.2D-01, 8.0D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.093704 6 N s 246 -1.744826 11 N s
103 -1.493896 5 C py 159 -1.473581 7 N s
154 -1.067972 7 N pz 132 1.001444 6 N s
127 -0.987604 6 N pz 153 0.991427 7 N py
14 -0.979501 1 O s 130 -0.960212 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768016D+00
MO Center= 6.3D-01, 2.3D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.316700 7 N s 132 5.182274 6 N s
219 -4.936232 10 O s 192 3.762924 9 C s
196 3.033039 9 C s 41 -2.257960 2 N s
105 -2.255372 5 C s 191 -2.214014 9 C pz
195 -1.927417 9 C pz 218 -1.693404 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823351D+00
MO Center= -7.9D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.461840 3 O pz 159 -1.430345 7 N s
132 1.338965 6 N s 219 1.222559 10 O s
68 1.209192 3 O s 34 -1.079991 2 N px
41 -1.031165 2 N s 36 0.935255 2 N pz
8 0.910793 1 O py 59 -0.860446 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858505D+00
MO Center= 2.3D-01, -4.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.613319 10 O s 192 -2.477785 9 C s
159 2.454249 7 N s 104 2.254653 5 C pz
132 -2.133253 6 N s 105 2.010279 5 C s
196 -1.899772 9 C s 37 -1.809907 2 N s
191 1.802896 9 C pz 246 1.694400 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411031D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854330 10 O d -2 228 0.561459 10 O d -1
231 -0.473060 10 O d 2 232 -0.456432 10 O d -2
233 -0.300135 10 O d -1 236 0.253385 10 O d 2
205 0.221169 9 C d -2 206 0.142633 9 C d -1
247 0.122178 11 N px 230 0.120754 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454515D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.830024 7 N s 10 0.700286 1 O s
40 0.692753 2 N pz 39 0.685226 2 N py
103 -0.670535 5 C py 72 0.602591 3 O d -2
38 -0.567596 2 N px 128 0.565852 6 N s
73 0.537773 3 O d -1 37 -0.512433 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467454D+00
MO Center= 8.4D-01, 7.5D-02, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.379281 9 C s 159 -1.265245 7 N s
101 1.223066 5 C s 132 1.102065 6 N s
41 -1.032052 2 N s 155 1.017355 7 N s
195 -1.000195 9 C pz 219 -0.968722 10 O s
105 -0.826662 5 C s 128 -0.795329 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478387D+00
MO Center= 2.0D-01, -1.1D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.118593 5 C s 105 1.736311 5 C s
246 -1.390019 11 N s 196 -1.185118 9 C s
37 -1.167037 2 N s 195 1.132213 9 C pz
219 1.057819 10 O s 155 -0.777133 7 N s
250 -0.779425 11 N s 41 -0.754956 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505980D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.048313 11 N s 41 -0.848922 2 N s
155 0.761237 7 N s 19 0.731391 1 O d -1
159 -0.731717 7 N s 73 -0.704542 3 O d -1
10 -0.642554 1 O s 128 -0.599650 6 N s
246 0.539148 11 N s 108 0.527754 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524468D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.896877 5 C s 37 1.741720 2 N s
41 1.294282 2 N s 105 -1.181015 5 C s
196 0.781075 9 C s 39 0.762655 2 N py
104 -0.683928 5 C pz 132 0.668486 6 N s
14 -0.661316 1 O s 76 0.653343 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627193D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.592230 3 O s 159 -1.125359 7 N s
128 -0.997861 6 N s 65 0.968461 3 O px
68 0.967146 3 O s 246 0.884966 11 N s
103 0.837380 5 C py 40 -0.745077 2 N pz
83 -0.732442 4 H s 72 0.726925 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676667D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858316 10 O d 0 234 -0.661196 10 O d 0
230 -0.539176 10 O d 1 220 -0.494383 10 O px
10 0.478736 1 O s 207 -0.476347 9 C d 0
231 -0.426349 10 O d 2 235 0.414839 10 O d 1
159 -0.404110 7 N s 14 0.334019 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690777D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.783394 7 N s 10 1.715137 1 O s
41 1.455468 2 N s 39 1.366017 2 N py
14 1.172202 1 O s 101 -1.175751 5 C s
104 -1.116796 5 C pz 132 1.088858 6 N s
40 -1.077249 2 N pz 11 -1.065038 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765261D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.746896 3 O s 68 2.713576 3 O s
39 -1.639119 2 N py 159 -1.642289 7 N s
37 -1.555109 2 N s 14 -1.516619 1 O s
38 1.406569 2 N px 10 -1.236059 1 O s
65 1.234711 3 O px 83 -1.157621 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777333D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.214628 2 N s 10 -2.235805 1 O s
14 -1.904524 1 O s 43 -1.078537 2 N py
192 1.054293 9 C s 196 0.994469 9 C s
132 0.930850 6 N s 103 0.852913 5 C py
12 -0.836972 1 O py 275 0.824287 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853214D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.533236 9 C s 219 -2.562805 10 O s
132 2.308116 6 N s 159 -2.135539 7 N s
223 -1.696674 10 O s 222 -1.511418 10 O pz
196 1.196191 9 C s 250 -1.092966 11 N s
246 -1.052323 11 N s 230 0.884583 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898263D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299144 9 C d -1 221 1.067082 10 O py
228 -0.964273 10 O d -1 233 0.941952 10 O d -1
246 0.831648 11 N s 248 0.826154 11 N py
205 -0.630574 9 C d -2 192 -0.619579 9 C s
157 0.518187 7 N py 155 -0.505737 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990349D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481669 1 O s 68 -2.411805 3 O s
275 1.723063 13 H s 12 1.646788 1 O py
43 1.616102 2 N py 39 1.257674 2 N py
67 1.252172 3 O pz 159 1.196644 7 N s
38 -1.173966 2 N px 132 -1.102572 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033547D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.833374 2 N s 83 -1.659643 4 H s
67 1.553213 3 O pz 159 1.515102 7 N s
132 -1.191305 6 N s 68 -1.066448 3 O s
12 -0.961582 1 O py 64 0.834344 3 O s
275 -0.826646 13 H s 80 -0.764622 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352833D+01
MO Center= 9.1D-02, 1.3D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034597 5 C s 92 -1.838702 5 C s
101 -1.691786 5 C s 246 1.273771 11 N s
192 -1.184729 9 C s 37 1.050542 2 N s
184 0.980920 9 C s 183 -0.886556 9 C s
97 -0.874041 5 C s 219 0.861166 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372780D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055301 9 C s 183 -1.842703 9 C s
219 1.746811 10 O s 192 -1.243527 9 C s
196 1.104452 9 C s 188 -1.067820 9 C s
105 -1.019616 5 C s 93 -0.991760 5 C s
195 0.940708 9 C pz 92 0.888803 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498766D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424847 5 C s 147 -1.385220 7 N s
146 1.303340 7 N s 29 -1.287456 2 N s
28 1.208748 2 N s 120 -1.156298 6 N s
119 1.088502 6 N s 128 -0.891692 6 N s
250 -0.857329 11 N s 192 0.803290 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517124D+01
MO Center= -2.5D-01, 1.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.720952 2 N s 28 1.606727 2 N s
147 1.393126 7 N s 146 -1.303581 7 N s
192 -0.625860 9 C s 250 0.627941 11 N s
104 0.555706 5 C pz 41 -0.537688 2 N s
33 0.504287 2 N s 37 -0.481752 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520604D+01
MO Center= 3.2D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.376936 6 N s 238 -1.353493 11 N s
119 1.288000 6 N s 237 1.268004 11 N s
147 0.973509 7 N s 146 -0.910173 7 N s
128 -0.869150 6 N s 29 0.779382 2 N s
103 0.766069 5 C py 28 -0.726894 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528691D+01
MO Center= 2.2D-01, 3.1D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.717059 11 N s 237 1.604641 11 N s
120 1.356931 6 N s 119 -1.266184 6 N s
246 -1.028519 11 N s 128 0.894066 6 N s
147 -0.674224 7 N s 195 0.641533 9 C pz
146 0.628859 7 N s 105 0.621661 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953009D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.207273 2 N s 2 1.796323 1 O s
1 -1.718305 1 O s 56 1.509821 3 O s
55 -1.444502 3 O s 14 -1.095768 1 O s
68 -0.836655 3 O s 10 0.695351 1 O s
64 0.538067 3 O s 108 -0.539158 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956600D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.784275 3 O s 55 1.705574 3 O s
2 1.515588 1 O s 1 -1.448484 1 O s
68 1.085746 3 O s 14 -0.888308 1 O s
64 -0.781565 3 O s 10 0.673575 1 O s
132 0.657791 6 N s 43 -0.641905 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967003D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339440 10 O s 210 2.234855 10 O s
195 -0.744280 9 C pz 219 -0.702912 10 O s
128 -0.533084 6 N s 223 -0.444008 10 O s
215 0.423700 10 O s 155 0.406793 7 N s
193 0.402189 9 C px 105 -0.393251 5 C s
center of mass
--------------
x = 0.06119528 y = -0.01720645 z = -0.13221790
moments of inertia (a.u.)
------------------
1722.552732782591 -130.228730821901 531.915541281697
-130.228730821901 1365.385428304007 504.513439647949
531.915541281697 504.513439647949 982.539348519154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.425824 -1.842123 -1.842123 3.258422
1 0 1 0 -0.496238 1.246055 1.246055 -2.988347
1 0 0 1 1.116647 3.799004 3.799004 -6.481362
2 2 0 0 -31.014813 -96.322971 -96.322971 161.631130
2 1 1 0 3.023001 -32.085319 -32.085319 67.193639
2 1 0 1 -6.758547 134.800655 134.800655 -276.359856
2 0 2 0 -10.261807 -187.642062 -187.642062 365.022316
2 0 1 1 -11.508555 126.814162 126.814162 -265.136879
2 0 0 2 -14.771078 -283.311928 -283.311928 551.852778
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
NWChem DFT Gradient Module
--------------------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
charge = 2.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000001 0.000002 -0.000023
2 N -0.962770 -1.682750 2.254610 -0.000048 0.000051 0.000024
3 O -2.698451 -0.858945 3.883298 0.000058 -0.000034 -0.000037
4 H -2.045183 -1.033002 5.618375 -0.000008 -0.000000 -0.000004
5 C -0.165701 -0.254281 0.393757 0.000079 0.000061 0.000028
6 N -0.787386 2.349676 0.390119 -0.000003 -0.000009 -0.000029
7 N 0.153599 3.209918 -1.572160 -0.000034 -0.000073 -0.000110
8 H -0.038378 5.100452 -2.021044 0.000033 0.000002 0.000051
9 C 1.601832 1.249206 -3.161479 0.000081 0.000141 -0.000005
10 O 2.651255 1.635082 -5.052793 -0.000070 -0.000004 0.000049
11 N 1.220067 -0.883073 -1.633071 -0.000111 -0.000137 0.000027
12 H 1.954656 -2.608386 -2.067763 0.000038 0.000014 0.000016
13 H -1.446512 -5.167170 2.991812 -0.000013 -0.000014 0.000014
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.03 | 29.64 |
----------------------------------------
| WALL | 0.03 | 29.72 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -522.55943134 -3.1D-08 0.00008 0.00002 0.00045 0.00115 4668.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33610 0.00001
2 Stretch 1 13 0.98514 0.00002
3 Stretch 2 3 1.33284 -0.00007
4 Stretch 2 5 1.31110 -0.00002
5 Stretch 3 4 0.98540 -0.00001
6 Stretch 5 6 1.41668 -0.00002
7 Stretch 5 11 1.34121 -0.00004
8 Stretch 6 7 1.23832 -0.00001
9 Stretch 7 8 1.03325 -0.00001
10 Stretch 7 9 1.53987 -0.00008
11 Stretch 9 10 1.16266 -0.00008
12 Stretch 9 11 1.40291 0.00007
13 Stretch 11 12 1.01862 -0.00000
14 Bend 1 2 3 121.08555 -0.00001
15 Bend 1 2 5 117.51928 -0.00000
16 Bend 2 1 13 109.11177 0.00000
17 Bend 2 3 4 109.28029 0.00001
18 Bend 2 5 6 119.15019 0.00001
19 Bend 2 5 11 129.30720 -0.00001
20 Bend 3 2 5 121.25079 0.00001
21 Bend 5 6 7 105.38607 0.00002
22 Bend 5 11 9 109.89086 -0.00003
23 Bend 5 11 12 127.70610 0.00002
24 Bend 6 5 11 111.54248 0.00000
25 Bend 6 7 8 120.60900 -0.00002
26 Bend 6 7 9 114.23137 0.00001
27 Bend 7 9 10 126.12375 -0.00001
28 Bend 7 9 11 98.93947 -0.00000
29 Bend 8 7 9 125.15343 0.00001
30 Bend 9 11 12 122.39491 0.00001
31 Bend 10 9 11 134.93603 0.00001
32 Torsion 1 2 3 4 58.89379 0.00000
33 Torsion 1 2 5 6 -172.20132 -0.00001
34 Torsion 1 2 5 11 7.94141 -0.00000
35 Torsion 2 5 6 7 -178.84704 0.00000
36 Torsion 2 5 11 9 179.12131 0.00000
37 Torsion 2 5 11 12 -1.90682 -0.00001
38 Torsion 3 2 1 13 31.18657 -0.00001
39 Torsion 3 2 5 6 12.12113 -0.00001
40 Torsion 3 2 5 11 -167.73614 0.00000
41 Torsion 4 3 2 5 -125.58269 -0.00000
42 Torsion 5 2 1 13 -144.49853 -0.00000
43 Torsion 5 6 7 8 179.95750 0.00002
44 Torsion 5 6 7 9 -0.90304 -0.00000
45 Torsion 5 11 9 7 0.19760 -0.00001
46 Torsion 5 11 9 10 179.88297 -0.00000
47 Torsion 6 5 11 9 -0.74467 0.00001
48 Torsion 6 5 11 12 178.22720 -0.00000
49 Torsion 6 7 9 10 -179.24005 0.00000
50 Torsion 6 7 9 11 0.48422 0.00001
51 Torsion 7 6 5 11 1.03422 -0.00000
52 Torsion 7 9 11 12 -178.83908 0.00000
53 Torsion 8 7 9 10 -0.14591 -0.00002
54 Torsion 8 7 9 11 179.57836 -0.00001
55 Torsion 10 9 11 12 0.84629 0.00001
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -522.55943134 -3.1D-08 0.00008 0.00002 0.00045 0.00115 4668.5
ok ok ok ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33610 0.00001
2 Stretch 1 13 0.98514 0.00002
3 Stretch 2 3 1.33284 -0.00007
4 Stretch 2 5 1.31110 -0.00002
5 Stretch 3 4 0.98540 -0.00001
6 Stretch 5 6 1.41668 -0.00002
7 Stretch 5 11 1.34121 -0.00004
8 Stretch 6 7 1.23832 -0.00001
9 Stretch 7 8 1.03325 -0.00001
10 Stretch 7 9 1.53987 -0.00008
11 Stretch 9 10 1.16266 -0.00008
12 Stretch 9 11 1.40291 0.00007
13 Stretch 11 12 1.01862 -0.00000
14 Bend 1 2 3 121.08555 -0.00001
15 Bend 1 2 5 117.51928 -0.00000
16 Bend 2 1 13 109.11177 0.00000
17 Bend 2 3 4 109.28029 0.00001
18 Bend 2 5 6 119.15019 0.00001
19 Bend 2 5 11 129.30720 -0.00001
20 Bend 3 2 5 121.25079 0.00001
21 Bend 5 6 7 105.38607 0.00002
22 Bend 5 11 9 109.89086 -0.00003
23 Bend 5 11 12 127.70610 0.00002
24 Bend 6 5 11 111.54248 0.00000
25 Bend 6 7 8 120.60900 -0.00002
26 Bend 6 7 9 114.23137 0.00001
27 Bend 7 9 10 126.12375 -0.00001
28 Bend 7 9 11 98.93947 -0.00000
29 Bend 8 7 9 125.15343 0.00001
30 Bend 9 11 12 122.39491 0.00001
31 Bend 10 9 11 134.93603 0.00001
32 Torsion 1 2 3 4 58.89379 0.00000
33 Torsion 1 2 5 6 -172.20132 -0.00001
34 Torsion 1 2 5 11 7.94141 -0.00000
35 Torsion 2 5 6 7 -178.84704 0.00000
36 Torsion 2 5 11 9 179.12131 0.00000
37 Torsion 2 5 11 12 -1.90682 -0.00001
38 Torsion 3 2 1 13 31.18657 -0.00001
39 Torsion 3 2 5 6 12.12113 -0.00001
40 Torsion 3 2 5 11 -167.73614 0.00000
41 Torsion 4 3 2 5 -125.58269 -0.00000
42 Torsion 5 2 1 13 -144.49853 -0.00000
43 Torsion 5 6 7 8 179.95750 0.00002
44 Torsion 5 6 7 9 -0.90304 -0.00000
45 Torsion 5 11 9 7 0.19760 -0.00001
46 Torsion 5 11 9 10 179.88297 -0.00000
47 Torsion 6 5 11 9 -0.74467 0.00001
48 Torsion 6 5 11 12 178.22720 -0.00000
49 Torsion 6 7 9 10 -179.24005 0.00000
50 Torsion 6 7 9 11 0.48422 0.00001
51 Torsion 7 6 5 11 1.03422 -0.00000
52 Torsion 7 9 11 12 -178.83908 0.00000
53 Torsion 8 7 9 10 -0.14591 -0.00002
54 Torsion 8 7 9 11 179.57836 -0.00001
55 Torsion 10 9 11 12 0.84629 0.00001
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.05093000 -2.14417896 1.24906108
2 N 7.0000 -0.50947611 -0.89047326 1.19308841
3 O 8.0000 -1.42795899 -0.45453410 2.05495274
4 H 1.0000 -1.08226453 -0.54664125 2.97311607
5 C 6.0000 -0.08768494 -0.13455974 0.20836737
6 N 7.0000 -0.41666697 1.24339533 0.20644218
7 N 7.0000 0.08128120 1.69861565 -0.83195124
8 H 1.0000 -0.02030898 2.69904323 -1.06949044
9 C 6.0000 0.84765324 0.66105156 -1.67298302
10 O 8.0000 1.40298383 0.86524825 -2.67382290
11 N 7.0000 0.64563186 -0.46730231 -0.86418423
12 H 1.0000 1.03435925 -1.38029846 -1.09421297
13 H 1.0000 -0.76546120 -2.73434903 1.58319885
Atomic Mass
-----------
O 15.994910
N 14.003070
H 1.007825
C 12.000000
Effective nuclear repulsion energy (a.u.) 469.2163401789
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
3.2584220406 -2.9883469311 -6.4813616160
Final and change from initial internal coordinates
--------------------------------------------------
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Change
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33610 -0.11013
2 Stretch 1 13 0.98514 0.00800
3 Stretch 2 3 1.33284 0.11755
4 Stretch 2 5 1.31110 -0.13087
5 Stretch 3 4 0.98540 -0.00209
6 Stretch 5 6 1.41668 0.11308
7 Stretch 5 11 1.34121 -0.01601
8 Stretch 6 7 1.23832 -0.13348
9 Stretch 7 8 1.03325 0.01725
10 Stretch 7 9 1.53987 0.15511
11 Stretch 9 10 1.16266 -0.05103
12 Stretch 9 11 1.40291 0.03979
13 Stretch 11 12 1.01862 0.01250
14 Bend 1 2 3 121.08555 11.48420
15 Bend 1 2 5 117.51928 7.64126
16 Bend 2 1 13 109.11177 8.61420
17 Bend 2 3 4 109.28029 -3.99519
18 Bend 2 5 6 119.15019 -2.20722
19 Bend 2 5 11 129.30720 4.71374
20 Bend 3 2 5 121.25079 13.74331
21 Bend 5 6 7 105.38607 1.46274
22 Bend 5 11 9 109.89086 3.97772
23 Bend 5 11 12 127.70610 -4.08083
24 Bend 6 5 11 111.54248 -2.49993
25 Bend 6 7 8 120.60900 -2.98038
26 Bend 6 7 9 114.23137 3.70249
27 Bend 7 9 10 126.12375 -2.26465
28 Bend 7 9 11 98.93947 -6.64614
29 Bend 8 7 9 125.15343 -0.72362
30 Bend 9 11 12 122.39491 0.14485
31 Bend 10 9 11 134.93603 8.91065
32 Torsion 1 2 3 4 58.89379 80.16483
33 Torsion 1 2 5 6 -172.20132 -17.33533
34 Torsion 1 2 5 11 7.94141 -18.19226
35 Torsion 2 5 6 7 -178.84704 0.68997
36 Torsion 2 5 11 9 179.12131 -0.74728
37 Torsion 2 5 11 12 -1.90682 0.82066
38 Torsion 3 2 1 13 31.18657 -95.10181
39 Torsion 3 2 5 6 12.12113 47.77090
40 Torsion 3 2 5 11 -167.73614 46.91398
41 Torsion 4 3 2 5 -125.58269 15.08144
42 Torsion 5 2 1 13 -144.49853 -28.71243
43 Torsion 5 6 7 8 179.95750 -0.69294
44 Torsion 5 6 7 9 -0.90304 -0.80549
45 Torsion 5 11 9 7 0.19760 0.98555
46 Torsion 5 11 9 10 179.88297 0.93545
47 Torsion 6 5 11 9 -0.74467 -1.54800
48 Torsion 6 5 11 12 178.22720 0.01994
49 Torsion 6 7 9 10 -179.24005 -0.08260
50 Torsion 6 7 9 11 0.48422 -0.08540
51 Torsion 7 6 5 11 1.03422 1.47233
52 Torsion 7 9 11 12 -178.83908 -0.33975
53 Torsion 8 7 9 10 -0.14591 -0.21947
54 Torsion 8 7 9 11 179.57836 -0.22226
55 Torsion 10 9 11 12 0.84629 -0.38985
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.52487 | 1.33610
3 O | 2 N | 2.51870 | 1.33284
4 H | 3 O | 1.86214 | 0.98540
5 C | 2 N | 2.47762 | 1.31110
6 N | 5 C | 2.67714 | 1.41668
7 N | 6 N | 2.34009 | 1.23832
8 H | 7 N | 1.95256 | 1.03325
9 C | 7 N | 2.90993 | 1.53987
10 O | 9 C | 2.19710 | 1.16266
11 N | 5 C | 2.53452 | 1.34121
11 N | 9 C | 2.65111 | 1.40291
12 H | 11 N | 1.92491 | 1.01862
13 H | 1 O | 1.86165 | 0.98514
------------------------------------------------------------------------------
number of included internuclear distances: 13
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 N | 1 O | 13 H | 109.11
1 O | 2 N | 3 O | 121.09
1 O | 2 N | 5 C | 117.52
3 O | 2 N | 5 C | 121.25
2 N | 3 O | 4 H | 109.28
2 N | 5 C | 6 N | 119.15
2 N | 5 C | 11 N | 129.31
6 N | 5 C | 11 N | 111.54
5 C | 6 N | 7 N | 105.39
6 N | 7 N | 8 H | 120.61
6 N | 7 N | 9 C | 114.23
8 H | 7 N | 9 C | 125.15
7 N | 9 C | 10 O | 126.12
7 N | 9 C | 11 N | 98.94
10 O | 9 C | 11 N | 134.94
5 C | 11 N | 9 C | 109.89
5 C | 11 N | 12 H | 127.71
9 C | 11 N | 12 H | 122.39
------------------------------------------------------------------------------
number of included internuclear angles: 18
==============================================================================
Task times cpu: 4652.7s wall: 4668.4s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 4670.5
Time prior to 1st pass: 4670.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62252086
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -522.5594317148 -9.92D+02 6.21D-07 1.15D-08 4683.8
d= 0,ls=0.0,diis 2 -522.5594317093 5.49D-09 5.01D-07 5.91D-08 4696.9
Total DFT energy = -522.559431709268
One electron energy = -1615.664376049117
Coulomb energy = 688.990468532089
Exchange-Corr. energy = -65.101864371159
Nuclear repulsion energy = 469.216340178919
Numeric. integr. density = 65.999998488257
Total iterative time = 26.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.962483D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551330 1 O s 2 0.469649 1 O s
14 0.029940 1 O s 41 -0.027383 2 N s
Vector 2 Occ=2.000000D+00 E=-1.961766D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551332 3 O s 56 0.469651 3 O s
41 -0.032681 2 N s 68 0.029836 3 O s
Vector 3 Occ=2.000000D+00 E=-1.954008D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551286 10 O s 211 0.469647 10 O s
Vector 4 Occ=2.000000D+00 E=-1.495145D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557508 2 N s 29 0.465555 2 N s
Vector 5 Occ=2.000000D+00 E=-1.487710D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557306 7 N s 147 0.465632 7 N s
Vector 6 Occ=2.000000D+00 E=-1.485660D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557321 6 N s 120 0.465694 6 N s
128 -0.031502 6 N s
Vector 7 Occ=2.000000D+00 E=-1.480122D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557358 11 N s 238 0.465520 11 N s
Vector 8 Occ=2.000000D+00 E=-1.075197D+01
MO Center= -8.8D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.563007 5 C s 93 0.462923 5 C s
Vector 9 Occ=2.000000D+00 E=-1.073577D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563073 9 C s 184 0.462866 9 C s
Vector 10 Occ=2.000000D+00 E=-1.633321D+00
MO Center= -5.9D-01, -1.1D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.363036 2 N s 6 0.279398 1 O s
60 0.266062 3 O s 41 0.241405 2 N s
10 0.216625 1 O s 64 0.200433 3 O s
37 0.169883 2 N s 14 -0.157435 1 O s
68 -0.138739 3 O s 29 -0.130017 2 N s
Vector 11 Occ=2.000000D+00 E=-1.568818D+00
MO Center= 8.3D-03, 1.0D+00, -4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.330007 7 N s 124 0.310980 6 N s
128 0.177331 6 N s 155 0.174564 7 N s
188 0.134550 9 C s 97 0.130537 5 C s
242 0.126598 11 N s 246 0.125621 11 N s
147 -0.119540 7 N s 120 -0.112938 6 N s
Vector 12 Occ=2.000000D+00 E=-1.495353D+00
MO Center= -6.5D-01, -1.1D+00, 1.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.377108 3 O s 6 0.367329 1 O s
64 -0.319400 3 O s 10 0.310173 1 O s
68 0.174263 3 O s 14 -0.162351 1 O s
56 0.130172 3 O s 2 -0.126640 1 O s
35 -0.108618 2 N py 43 -0.104015 2 N py
Vector 13 Occ=2.000000D+00 E=-1.487276D+00
MO Center= 1.0D+00, 7.5D-01, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.456398 10 O s 219 0.315908 10 O s
188 0.261330 9 C s 211 -0.158618 10 O s
124 -0.118635 6 N s 218 0.103162 10 O pz
184 -0.099175 9 C s 210 -0.099242 10 O s
191 -0.090847 9 C pz 187 -0.086041 9 C pz
Vector 14 Occ=2.000000D+00 E=-1.402779D+00
MO Center= 3.1D-01, -5.5D-02, -4.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.380141 11 N s 246 0.252731 11 N s
97 0.239562 5 C s 151 -0.198644 7 N s
238 -0.139244 11 N s 6 -0.115840 1 O s
124 -0.109241 6 N s 10 -0.099624 1 O s
215 -0.098600 10 O s 93 -0.089503 5 C s
Vector 15 Occ=2.000000D+00 E=-1.320304D+00
MO Center= -2.1D-01, -4.6D-01, 5.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.252192 2 N s 97 0.214689 5 C s
242 -0.212159 11 N s 37 0.209230 2 N s
60 -0.197354 3 O s 246 -0.179661 11 N s
64 -0.173237 3 O s 6 -0.168581 1 O s
41 -0.148263 2 N s 10 -0.136456 1 O s
Vector 16 Occ=2.000000D+00 E=-1.214075D+00
MO Center= -7.7D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.309121 7 N s 155 0.268062 7 N s
124 -0.266670 6 N s 128 -0.255039 6 N s
33 0.186753 2 N s 37 0.142105 2 N s
196 0.134424 9 C s 99 -0.130771 5 C py
41 -0.122381 2 N s 6 -0.120305 1 O s
Vector 17 Occ=2.000000D+00 E=-1.110110D+00
MO Center= 2.7D-01, 4.4D-01, -6.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.361579 7 N s 132 -0.287219 6 N s
188 -0.219809 9 C s 196 -0.206680 9 C s
244 -0.153886 11 N py 242 0.150730 11 N s
105 0.143431 5 C s 154 0.142792 7 N pz
126 0.133382 6 N py 192 -0.129551 9 C s
Vector 18 Occ=2.000000D+00 E=-1.085801D+00
MO Center= -2.6D-01, -2.3D-01, 5.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235261 5 C s 33 -0.176224 2 N s
63 0.168774 3 O pz 37 -0.140952 2 N s
245 0.140690 11 N pz 60 0.135777 3 O s
64 0.126719 3 O s 101 0.117083 5 C s
36 -0.114666 2 N pz 59 0.113868 3 O pz
Vector 19 Occ=2.000000D+00 E=-1.061876D+00
MO Center= -3.2D-01, -1.1D+00, 9.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.241519 1 O py 35 -0.180008 2 N py
4 0.161711 1 O py 12 0.142744 1 O py
63 0.139725 3 O pz 34 0.137143 2 N px
31 -0.117836 2 N py 275 -0.117910 13 H s
153 -0.108300 7 N py 274 -0.106864 13 H s
Vector 20 Occ=2.000000D+00 E=-1.024152D+00
MO Center= -4.4D-02, -3.9D-01, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.194956 5 C pz 245 -0.194900 11 N pz
63 0.156351 3 O pz 188 0.152115 9 C s
34 0.148838 2 N px 96 0.132739 5 C pz
243 0.132692 11 N px 241 -0.131431 11 N pz
59 0.105220 3 O pz 36 -0.102022 2 N pz
Vector 21 Occ=2.000000D+00 E=-9.807757D-01
MO Center= -2.0D-01, 5.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184843 7 N py 36 0.170717 2 N pz
99 0.167724 5 C py 127 0.165376 6 N pz
128 0.137129 6 N s 126 -0.135634 6 N py
174 0.132441 8 H s 149 0.128202 7 N py
154 -0.120476 7 N pz 32 0.115535 2 N pz
Vector 22 Occ=2.000000D+00 E=-9.529527D-01
MO Center= -2.7D-01, -1.2D-01, 4.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158285 2 N py 98 0.151830 5 C px
125 0.135164 6 N px 36 0.133163 2 N pz
154 0.124688 7 N pz 61 0.118641 3 O px
31 0.103456 2 N py 40 0.097442 2 N pz
94 0.097884 5 C px 129 0.096588 6 N px
Vector 23 Occ=2.000000D+00 E=-9.425370D-01
MO Center= 5.6D-01, 2.9D-01, -1.0D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.258463 11 N py 153 0.197945 7 N py
190 -0.189104 9 C py 265 -0.187506 12 H s
240 0.175959 11 N py 159 0.144100 7 N s
149 0.132198 7 N py 264 -0.131864 12 H s
186 -0.128999 9 C py 248 0.114025 11 N py
Vector 24 Occ=2.000000D+00 E=-9.121893D-01
MO Center= -1.9D-01, 2.6D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183518 7 N px 61 -0.147309 3 O px
64 0.140067 3 O s 125 0.129300 6 N px
36 -0.128382 2 N pz 156 0.126713 7 N px
148 0.118557 7 N px 127 0.109176 6 N pz
189 0.105680 9 C px 35 -0.104919 2 N py
Vector 25 Occ=2.000000D+00 E=-8.816815D-01
MO Center= -5.0D-01, -1.5D+00, 1.5D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274491 1 O px 10 0.268306 1 O s
11 0.197582 1 O px 6 0.195161 1 O s
3 0.190268 1 O px 63 -0.177028 3 O pz
64 0.174248 3 O s 37 -0.149741 2 N s
60 0.142711 3 O s 275 -0.132903 13 H s
Vector 26 Occ=2.000000D+00 E=-8.551173D-01
MO Center= 1.3D+00, 8.5D-01, -2.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.433153 10 O s 215 0.294647 10 O s
218 -0.286861 10 O pz 188 -0.222955 9 C s
214 -0.207553 10 O pz 192 -0.184379 9 C s
216 0.169016 10 O px 191 0.163083 9 C pz
222 -0.148832 10 O pz 212 0.121868 10 O px
Vector 27 Occ=2.000000D+00 E=-8.197842D-01
MO Center= 6.0D-01, 7.2D-01, -1.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.186022 10 O px 189 0.179090 9 C px
125 -0.161590 6 N px 243 0.160394 11 N px
152 -0.151088 7 N px 220 0.141590 10 O px
212 0.125315 10 O px 247 0.124430 11 N px
185 0.120998 9 C px 129 -0.119354 6 N px
Vector 28 Occ=2.000000D+00 E=-8.011731D-01
MO Center= -4.7D-01, -7.2D-01, 8.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.221878 3 O px 9 0.211861 1 O pz
64 0.202553 3 O s 13 0.179883 1 O pz
65 -0.158861 3 O px 57 -0.153770 3 O px
5 0.145423 1 O pz 10 -0.139616 1 O s
34 0.129826 2 N px 60 0.114199 3 O s
Vector 29 Occ=2.000000D+00 E=-7.933593D-01
MO Center= -1.7D-01, 8.9D-01, -8.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.372327 6 N s 124 0.215811 6 N s
126 0.180346 6 N py 127 0.167788 6 N pz
217 0.165903 10 O py 125 -0.151963 6 N px
101 -0.149236 5 C s 155 -0.141284 7 N s
130 0.129135 6 N py 221 0.124078 10 O py
Vector 30 Occ=2.000000D+00 E=-7.751015D-01
MO Center= 1.6D-01, -7.9D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274359 1 O pz 13 0.242380 1 O pz
5 0.187934 1 O pz 243 -0.147904 11 N px
98 -0.144270 5 C px 7 0.125478 1 O px
216 0.118269 10 O px 247 -0.111190 11 N px
102 -0.110141 5 C px 152 0.103883 7 N px
Vector 31 Occ=2.000000D+00 E=-7.677420D-01
MO Center= -8.3D-01, -4.2D-01, 1.3D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.362801 3 O py 66 0.314388 3 O py
58 0.249574 3 O py 7 -0.144680 1 O px
105 -0.136473 5 C s 132 -0.134328 6 N s
128 -0.125088 6 N s 101 -0.124009 5 C s
159 0.120176 7 N s 11 -0.116052 1 O px
Vector 32 Occ=2.000000D+00 E=-7.040151D-01
MO Center= 9.2D-01, 8.9D-01, -1.9D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.354978 10 O py 221 0.286634 10 O py
213 0.244116 10 O py 128 -0.165946 6 N s
159 -0.162580 7 N s 41 0.146975 2 N s
216 -0.117649 10 O px 127 -0.116106 6 N pz
154 0.110653 7 N pz 153 0.092553 7 N py
Vector 33 Occ=2.000000D+00 E=-6.803668D-01
MO Center= 7.4D-02, -5.4D-01, 9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 -0.194257 11 N px 34 0.183708 2 N px
247 -0.170738 11 N px 9 -0.166544 1 O pz
13 -0.162903 1 O pz 38 0.162819 2 N px
216 0.150231 10 O px 239 -0.128852 11 N px
245 -0.125672 11 N pz 36 0.123967 2 N pz
Vector 34 Occ=0.000000D+00 E=-5.650124D-01
MO Center= -1.2D-01, 6.5D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.240482 6 N px 125 0.235873 6 N px
156 -0.231895 7 N px 152 -0.221237 7 N px
34 -0.178631 2 N px 38 -0.169450 2 N px
121 0.155391 6 N px 148 -0.144323 7 N px
131 0.140263 6 N pz 158 -0.140304 7 N pz
Vector 35 Occ=0.000000D+00 E=-4.087289D-01
MO Center= -6.6D-02, 2.2D-01, 4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.415334 5 C px 98 0.304711 5 C px
129 -0.276442 6 N px 104 0.264085 5 C pz
125 -0.211536 6 N px 94 0.193031 5 C px
100 0.186069 5 C pz 156 0.180855 7 N px
38 -0.177478 2 N px 40 -0.177322 2 N pz
Vector 36 Occ=0.000000D+00 E=-3.677949D-01
MO Center= 7.8D-01, 5.0D-01, -1.5D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.493590 9 C px 189 0.326590 9 C px
195 0.288154 9 C pz 247 -0.261860 11 N px
220 -0.248121 10 O px 102 0.223632 5 C px
216 -0.210143 10 O px 185 0.208542 9 C px
191 0.191743 9 C pz 243 -0.169001 11 N px
Vector 37 Occ=0.000000D+00 E=-3.489677D-01
MO Center= -6.1D-01, -9.2D-01, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.369153 2 N s 68 -0.735386 3 O s
37 0.624982 2 N s 64 -0.509215 3 O s
132 -0.448172 6 N s 84 0.408361 4 H s
10 -0.320845 1 O s 14 -0.318135 1 O s
60 -0.239933 3 O s 33 0.235773 2 N s
Vector 38 Occ=0.000000D+00 E=-3.424013D-01
MO Center= -3.9D-01, -9.0D-01, 7.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 -0.593817 6 N s 14 0.545751 1 O s
276 -0.461220 13 H s 10 0.449216 1 O s
68 -0.440440 3 O s 246 0.380186 11 N s
159 0.355175 7 N s 128 -0.311583 6 N s
103 0.289913 5 C py 43 0.284368 2 N py
Vector 39 Occ=0.000000D+00 E=-3.236501D-01
MO Center= 2.8D-01, 1.7D-01, -5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 0.848546 6 N s 196 -0.666706 9 C s
41 0.657738 2 N s 155 0.569608 7 N s
37 0.497539 2 N s 192 -0.497004 9 C s
246 0.493897 11 N s 266 -0.413500 12 H s
162 -0.407105 7 N pz 14 -0.364202 1 O s
Vector 40 Occ=0.000000D+00 E=-3.086100D-01
MO Center= -4.6D-01, -4.2D-01, 1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.156198 2 N s 37 0.889999 2 N s
105 -0.771986 5 C s 159 -0.744182 7 N s
175 0.490142 8 H s 33 0.359129 2 N s
84 -0.356010 4 H s 155 -0.346670 7 N s
250 -0.316344 11 N s 276 -0.313808 13 H s
Vector 41 Occ=0.000000D+00 E=-2.897405D-01
MO Center= -8.9D-03, 8.1D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.674510 2 N s 175 -0.643407 8 H s
105 0.522467 5 C s 159 0.496606 7 N s
132 -0.479471 6 N s 84 -0.430013 4 H s
155 0.368824 7 N s 176 -0.355667 8 H s
267 0.339622 12 H s 37 0.319211 2 N s
Vector 42 Occ=0.000000D+00 E=-2.851115D-01
MO Center= 7.1D-02, -5.0D-01, 1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 0.723962 5 C s 276 -0.581745 13 H s
196 0.548842 9 C s 266 -0.529157 12 H s
192 -0.508706 9 C s 108 0.376197 5 C pz
223 -0.376785 10 O s 41 0.370276 2 N s
101 -0.313339 5 C s 135 -0.312135 6 N pz
Vector 43 Occ=0.000000D+00 E=-2.581592D-01
MO Center= -3.7D-01, -1.1D+00, 5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.312497 6 N s 196 -0.984964 9 C s
159 -0.827365 7 N s 84 0.676461 4 H s
276 -0.588542 13 H s 266 0.558438 12 H s
68 -0.476904 3 O s 250 -0.476621 11 N s
14 0.467598 1 O s 106 0.457933 5 C px
Vector 44 Occ=0.000000D+00 E=-2.430427D-01
MO Center= 1.9D-01, 2.1D-01, -7.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.686309 9 C s 105 -0.875108 5 C s
192 0.859001 9 C s 132 -0.779070 6 N s
108 0.623060 5 C pz 162 0.496643 7 N pz
253 0.487134 11 N pz 250 0.452653 11 N s
199 0.419497 9 C pz 106 0.366802 5 C px
Vector 45 Occ=0.000000D+00 E=-2.386208D-01
MO Center= 2.2D-01, 5.3D-01, 8.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.103991 9 C s 105 -0.955357 5 C s
68 -0.818722 3 O s 192 0.821044 9 C s
14 0.781395 1 O s 84 0.718400 4 H s
276 -0.645648 13 H s 107 -0.636642 5 C py
108 -0.477528 5 C pz 44 0.457150 2 N pz
Vector 46 Occ=0.000000D+00 E=-2.309963D-01
MO Center= 5.0D-01, 3.6D-01, -7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 1.466897 5 C pz 41 -1.249740 2 N s
106 -0.961281 5 C px 199 0.639755 9 C pz
276 -0.641386 13 H s 107 -0.617435 5 C py
159 -0.588867 7 N s 196 0.583908 9 C s
223 0.544452 10 O s 14 0.488215 1 O s
Vector 47 Occ=0.000000D+00 E=-2.134273D-01
MO Center= 1.4D-02, -1.8D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.103161 2 N s 132 -1.971214 6 N s
107 1.762774 5 C py 159 1.294721 7 N s
14 -1.148235 1 O s 101 0.980523 5 C s
196 -0.882119 9 C s 108 -0.731070 5 C pz
42 0.444738 2 N px 267 -0.425144 12 H s
Vector 48 Occ=0.000000D+00 E=-1.924725D-01
MO Center= 4.3D-02, 6.3D-01, 8.1D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.398272 6 N s 159 -6.064500 7 N s
162 -1.908594 7 N pz 135 -1.756600 6 N pz
105 1.659093 5 C s 107 -1.360805 5 C py
161 1.265360 7 N py 41 1.143130 2 N s
196 -1.027542 9 C s 252 0.969406 11 N py
Vector 49 Occ=0.000000D+00 E=-1.899055D-01
MO Center= -3.7D-01, 1.5D-01, -6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.658461 7 N s 132 3.488685 6 N s
160 1.100667 7 N px 135 -1.045987 6 N pz
162 -0.955922 7 N pz 107 -0.905736 5 C py
134 0.897919 6 N py 253 -0.884387 11 N pz
133 0.834828 6 N px 106 -0.697527 5 C px
Vector 50 Occ=0.000000D+00 E=-1.800063D-01
MO Center= -1.3D-01, -5.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.406283 6 N s 159 -2.347296 7 N s
162 -1.140909 7 N pz 196 -1.109929 9 C s
41 0.967253 2 N s 105 0.925858 5 C s
42 -0.899732 2 N px 276 0.864235 13 H s
251 0.805329 11 N px 14 -0.758570 1 O s
Vector 51 Occ=0.000000D+00 E=-1.718031D-01
MO Center= 2.5D-01, 6.5D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 2.820732 5 C pz 159 -2.464279 7 N s
250 1.917446 11 N s 132 1.500411 6 N s
68 1.429040 3 O s 134 1.334120 6 N py
84 -1.309296 4 H s 41 -1.113777 2 N s
162 -1.048230 7 N pz 199 -0.942056 9 C pz
Vector 52 Occ=0.000000D+00 E=-1.606732D-01
MO Center= 1.8D-01, -6.6D-01, -3.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.177828 9 C s 159 -1.790554 7 N s
108 1.578437 5 C pz 101 -1.401716 5 C s
198 -1.402983 9 C py 276 1.276078 13 H s
132 1.232046 6 N s 199 0.979175 9 C pz
14 -0.950058 1 O s 161 0.855070 7 N py
Vector 53 Occ=0.000000D+00 E=-1.568566D-01
MO Center= 8.6D-01, -6.3D-01, -9.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.962059 2 N s 252 -1.953270 11 N py
132 1.300056 6 N s 198 1.157470 9 C py
196 -1.126291 9 C s 14 -1.047316 1 O s
108 -1.019034 5 C pz 107 1.003594 5 C py
42 -0.995991 2 N px 68 -0.983578 3 O s
Vector 54 Occ=0.000000D+00 E=-1.528994D-01
MO Center= -2.1D-01, 2.9D-01, -7.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
108 3.781789 5 C pz 41 -3.197918 2 N s
196 3.191772 9 C s 106 -2.874882 5 C px
159 -2.826316 7 N s 135 -1.507457 6 N pz
198 1.265066 9 C py 267 1.218473 12 H s
132 1.158234 6 N s 250 1.024981 11 N s
Vector 55 Occ=0.000000D+00 E=-1.480607D-01
MO Center= -6.0D-01, -2.1D-02, 1.7D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.776338 7 N s 41 4.346116 2 N s
132 -4.103949 6 N s 68 -2.633398 3 O s
44 2.136033 2 N pz 162 1.867502 7 N pz
135 1.423337 6 N pz 108 -1.390334 5 C pz
14 -1.342762 1 O s 85 -1.325968 4 H s
Vector 56 Occ=0.000000D+00 E=-1.291024D-01
MO Center= -6.0D-01, -8.1D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.257104 6 N s 105 2.090194 5 C s
107 1.833527 5 C py 44 1.337395 2 N pz
134 -1.236434 6 N py 159 -1.214860 7 N s
161 1.212351 7 N py 252 -1.100857 11 N py
199 -0.962238 9 C pz 276 -0.942454 13 H s
Vector 57 Occ=0.000000D+00 E=-1.255268D-01
MO Center= -4.3D-02, -9.0D-02, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.401988 6 N s 159 -3.316285 7 N s
105 -2.861596 5 C s 161 1.855463 7 N py
107 1.827671 5 C py 176 -1.687498 8 H s
43 1.563733 2 N py 250 1.567479 11 N s
41 1.538283 2 N s 162 -1.431349 7 N pz
Vector 58 Occ=0.000000D+00 E=-1.152162D-01
MO Center= 5.3D-01, -4.0D-01, -2.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.157366 9 C s 267 -2.562318 12 H s
68 1.829366 3 O s 42 1.740669 2 N px
132 1.451928 6 N s 252 -1.334440 11 N py
159 -1.266871 7 N s 41 -1.237992 2 N s
15 -0.984516 1 O px 199 0.974804 9 C pz
Vector 59 Occ=0.000000D+00 E=-1.134668D-01
MO Center= -6.6D-01, 3.7D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.662143 11 N s 43 -2.385829 2 N py
14 -2.251250 1 O s 107 1.896526 5 C py
267 1.805287 12 H s 176 -1.684435 8 H s
160 1.367544 7 N px 42 1.308561 2 N px
161 1.283494 7 N py 105 -1.258017 5 C s
Vector 60 Occ=0.000000D+00 E=-1.091132D-01
MO Center= 2.8D-01, 5.6D-01, -8.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.936838 9 C s 108 6.595715 5 C pz
105 -6.401122 5 C s 199 4.398429 9 C pz
132 4.140949 6 N s 41 -4.091753 2 N s
159 -3.753758 7 N s 106 -3.247410 5 C px
107 -2.141109 5 C py 198 -2.103844 9 C py
Vector 61 Occ=0.000000D+00 E=-1.021699D-01
MO Center= 3.3D-01, 1.8D+00, -1.3D+00, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.538444 5 C s 159 6.835960 7 N s
132 -6.174570 6 N s 196 -6.163533 9 C s
108 -4.041678 5 C pz 199 -3.577235 9 C pz
176 -2.374947 8 H s 106 2.260814 5 C px
107 1.876012 5 C py 135 1.755294 6 N pz
Vector 62 Occ=0.000000D+00 E=-1.011320D-01
MO Center= -2.9D-02, -7.8D-01, -2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.736013 9 C s 43 4.137623 2 N py
107 -4.131664 5 C py 14 3.242299 1 O s
41 -3.050154 2 N s 267 -2.553883 12 H s
132 -2.469961 6 N s 134 2.039033 6 N py
42 -2.002586 2 N px 108 1.981988 5 C pz
Vector 63 Occ=0.000000D+00 E=-9.226333D-02
MO Center= -3.3D-01, -9.3D-02, 2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 8.056496 5 C s 196 -7.259455 9 C s
159 -4.572444 7 N s 132 3.501598 6 N s
135 -3.199799 6 N pz 250 -2.666692 11 N s
107 2.521249 5 C py 199 -2.327097 9 C pz
160 2.259331 7 N px 176 1.977914 8 H s
Vector 64 Occ=0.000000D+00 E=-8.436490D-02
MO Center= -1.3D-01, -7.9D-02, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.966694 9 C s 108 6.674991 5 C pz
41 -5.817726 2 N s 105 -5.145096 5 C s
107 -5.081348 5 C py 44 -3.187568 2 N pz
159 -3.196110 7 N s 68 3.039318 3 O s
250 -3.048391 11 N s 199 2.984324 9 C pz
Vector 65 Occ=0.000000D+00 E=-7.097644D-02
MO Center= 9.5D-02, -4.4D-02, 3.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 3.800440 5 C px 68 -2.920669 3 O s
14 2.807974 1 O s 132 -2.540129 6 N s
42 -2.444544 2 N px 43 2.154692 2 N py
133 -2.120185 6 N px 251 -2.033223 11 N px
108 1.622328 5 C pz 69 -1.202373 3 O px
Vector 66 Occ=0.000000D+00 E=-6.473356D-02
MO Center= -1.3D-01, -8.7D-01, -6.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.434389 7 N s 105 -5.173227 5 C s
41 4.850056 2 N s 43 -3.586299 2 N py
276 -2.153686 13 H s 44 -1.984652 2 N pz
134 -1.896866 6 N py 14 -1.822003 1 O s
16 -1.795138 1 O py 198 -1.783607 9 C py
Vector 67 Occ=0.000000D+00 E=-5.438046D-02
MO Center= 3.7D-01, 2.6D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.029403 7 N s 105 -7.932258 5 C s
132 -6.755136 6 N s 41 5.101707 2 N s
107 -3.697428 5 C py 250 3.584788 11 N s
43 2.944606 2 N py 162 2.754301 7 N pz
101 -2.468107 5 C s 135 2.149177 6 N pz
Vector 68 Occ=0.000000D+00 E=-5.243590D-02
MO Center= -1.8D-02, -3.8D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 10.131427 9 C s 250 -5.351647 11 N s
41 -4.566319 2 N s 132 -4.313582 6 N s
159 2.532463 7 N s 108 2.454181 5 C pz
106 -2.077279 5 C px 267 -2.070751 12 H s
101 2.052815 5 C s 199 2.015776 9 C pz
Vector 69 Occ=0.000000D+00 E=-4.864095D-02
MO Center= -7.2D-02, -8.5D-01, 2.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.035425 9 C s 107 2.698506 5 C py
42 2.574572 2 N px 105 -2.456849 5 C s
253 2.379604 11 N pz 132 -2.273019 6 N s
159 2.278722 7 N s 15 -1.994752 1 O px
250 -1.996314 11 N s 43 -1.961851 2 N py
Vector 70 Occ=0.000000D+00 E=-3.890270D-02
MO Center= -5.1D-02, -6.2D-01, 4.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 3.007340 2 N px 276 -2.876993 13 H s
15 -2.521749 1 O px 161 -2.445284 7 N py
267 2.429484 12 H s 198 2.170430 9 C py
43 -2.067826 2 N py 132 -2.010517 6 N s
105 -1.983158 5 C s 106 -1.753552 5 C px
Vector 71 Occ=0.000000D+00 E=-3.681483D-02
MO Center= 3.3D-01, -1.2D-01, -7.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 19.016259 5 C s 196 -13.570037 9 C s
159 8.256057 7 N s 41 -7.045430 2 N s
108 -5.344808 5 C pz 253 -5.362519 11 N pz
251 3.392044 11 N px 198 3.328402 9 C py
134 -3.181072 6 N py 199 -3.189069 9 C pz
Vector 72 Occ=0.000000D+00 E=-2.955596D-02
MO Center= -2.9D-01, -9.9D-01, 9.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.601025 7 N s 132 9.061860 6 N s
250 6.361319 11 N s 41 -6.203616 2 N s
44 5.083562 2 N pz 14 3.614232 1 O s
135 -3.467049 6 N pz 105 2.622596 5 C s
43 2.481419 2 N py 106 -2.018694 5 C px
Vector 73 Occ=0.000000D+00 E=-2.055485D-02
MO Center= 1.2D-01, 1.4D-01, -2.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.388977 2 N s 105 -5.776139 5 C s
107 5.452300 5 C py 132 -5.366020 6 N s
108 -5.138940 5 C pz 252 -4.416043 11 N py
198 4.145099 9 C py 44 -3.487017 2 N pz
159 -3.488624 7 N s 266 -2.850519 12 H s
Vector 74 Occ=0.000000D+00 E=-1.559965D-02
MO Center= -7.7D-01, -2.4D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.168351 2 N s 250 -9.584604 11 N s
108 -8.950492 5 C pz 196 -7.901057 9 C s
132 -6.463047 6 N s 105 6.154037 5 C s
159 5.975744 7 N s 106 5.431836 5 C px
135 4.462411 6 N pz 162 3.567913 7 N pz
Vector 75 Occ=0.000000D+00 E=-4.372295D-03
MO Center= 2.0D-01, 3.6D-01, -3.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 13.517851 11 N s 132 -9.894740 6 N s
108 6.769826 5 C pz 105 -6.391402 5 C s
162 5.256472 7 N pz 196 4.799473 9 C s
198 4.318550 9 C py 161 -3.884986 7 N py
159 3.814524 7 N s 41 -3.730595 2 N s
Vector 76 Occ=0.000000D+00 E= 1.180158D-02
MO Center= -1.8D-01, 5.0D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.705426 2 N py 107 -8.165714 5 C py
14 8.002694 1 O s 159 7.307582 7 N s
42 -6.577972 2 N px 68 -6.539251 3 O s
250 -5.005746 11 N s 44 4.455113 2 N pz
106 3.877201 5 C px 196 3.387968 9 C s
Vector 77 Occ=0.000000D+00 E= 1.753416D-02
MO Center= -1.9D-01, 3.3D-01, 7.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.209868 2 N s 132 -10.057304 6 N s
107 5.409195 5 C py 196 -5.043002 9 C s
105 4.580921 5 C s 84 -4.247143 4 H s
159 4.025062 7 N s 71 3.779324 3 O pz
133 -1.992527 6 N px 134 1.977961 6 N py
Vector 78 Occ=0.000000D+00 E= 2.990818D-02
MO Center= -1.0D-01, 5.7D-01, -8.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.816315 6 N s 196 22.212480 9 C s
159 -21.855923 7 N s 41 -16.818310 2 N s
108 16.671308 5 C pz 105 -15.995787 5 C s
107 -7.832403 5 C py 135 -7.451076 6 N pz
106 -6.327763 5 C px 250 4.939198 11 N s
Vector 79 Occ=0.000000D+00 E= 3.626453D-02
MO Center= 7.8D-01, 6.3D-01, -2.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.925560 7 N s 132 7.313025 6 N s
106 -3.636086 5 C px 197 2.622765 9 C px
224 -2.190864 10 O px 41 -2.175333 2 N s
199 2.100701 9 C pz 162 -2.056284 7 N pz
42 1.825012 2 N px 68 1.746363 3 O s
Vector 80 Occ=0.000000D+00 E= 4.139328D-02
MO Center= 8.4D-02, 3.8D-01, -2.8D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
134 5.376761 6 N py 43 4.981190 2 N py
266 4.679241 12 H s 252 4.438219 11 N py
250 -3.203491 11 N s 107 -3.162862 5 C py
14 2.936196 1 O s 105 2.777307 5 C s
192 -2.447327 9 C s 161 -2.396795 7 N py
Vector 81 Occ=0.000000D+00 E= 5.630531D-02
MO Center= 4.2D-03, -2.8D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -31.088157 7 N s 132 30.175518 6 N s
41 22.541600 2 N s 108 -9.359207 5 C pz
196 -9.028640 9 C s 135 -8.880119 6 N pz
162 -8.364661 7 N pz 14 -7.999234 1 O s
68 -6.194388 3 O s 44 5.883640 2 N pz
Vector 82 Occ=0.000000D+00 E= 7.521135D-02
MO Center= 6.5D-01, 9.7D-01, -1.4D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.300860 2 N s 223 -7.668684 10 O s
134 4.949788 6 N py 196 -4.839248 9 C s
162 -4.761750 7 N pz 105 4.709174 5 C s
43 4.412777 2 N py 68 -3.833705 3 O s
160 3.511432 7 N px 108 -3.418605 5 C pz
Vector 83 Occ=0.000000D+00 E= 8.279963D-02
MO Center= 2.1D-01, 1.1D+00, -8.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.706381 7 N s 132 -18.584048 6 N s
161 -14.114990 7 N py 250 -10.600879 11 N s
252 -8.556564 11 N py 43 6.435434 2 N py
162 5.043207 7 N pz 44 -4.916709 2 N pz
175 4.893824 8 H s 107 -4.502488 5 C py
Vector 84 Occ=0.000000D+00 E= 8.802226D-02
MO Center= 1.3D+00, 1.0D+00, -2.5D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -43.027176 7 N s 132 41.721052 6 N s
105 -23.083960 5 C s 196 21.652383 9 C s
135 -12.265135 6 N pz 162 -11.587842 7 N pz
199 10.476196 9 C pz 108 8.538057 5 C pz
134 7.775428 6 N py 160 6.938408 7 N px
Vector 85 Occ=0.000000D+00 E= 8.918473D-02
MO Center= 5.1D-01, 2.2D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.683452 7 N s 196 25.394206 9 C s
105 -24.891070 5 C s 132 -20.807517 6 N s
108 13.384350 5 C pz 14 -11.017491 1 O s
135 10.543155 6 N pz 134 -9.607524 6 N py
162 8.926616 7 N pz 42 8.876027 2 N px
Vector 86 Occ=0.000000D+00 E= 9.409804D-02
MO Center= 5.6D-01, 6.5D-02, -8.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.738775 7 N s 252 -6.175515 11 N py
105 5.730063 5 C s 266 -4.873612 12 H s
196 -4.226428 9 C s 198 -4.239537 9 C py
132 -3.459024 6 N s 107 3.395930 5 C py
14 3.065095 1 O s 250 -2.968343 11 N s
Vector 87 Occ=0.000000D+00 E= 1.142227D-01
MO Center= 2.1D-01, 3.0D-01, -3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.688561 7 N s 132 -9.436394 6 N s
68 -4.814239 3 O s 135 2.954752 6 N pz
196 -2.790970 9 C s 162 2.637409 7 N pz
105 2.512704 5 C s 44 2.436574 2 N pz
14 1.922046 1 O s 134 -1.875023 6 N py
Vector 88 Occ=0.000000D+00 E= 1.197206D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 25.345626 2 N s 159 20.129429 7 N s
132 -19.596190 6 N s 68 -15.330719 3 O s
196 -15.274236 9 C s 14 -14.099974 1 O s
108 -11.057413 5 C pz 105 9.069984 5 C s
44 8.137708 2 N pz 107 7.385349 5 C py
Vector 89 Occ=0.000000D+00 E= 1.538305D-01
MO Center= 4.8D-02, -2.2D-02, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.985993 1 O s 159 -10.018725 7 N s
196 9.045339 9 C s 68 -8.425076 3 O s
132 7.251127 6 N s 43 6.879466 2 N py
105 -6.407105 5 C s 223 -6.405686 10 O s
42 -4.721737 2 N px 108 4.654689 5 C pz
Vector 90 Occ=0.000000D+00 E= 1.716550D-01
MO Center= -3.2D-01, -8.9D-02, 1.0D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 42.841812 7 N s 132 -38.461307 6 N s
68 -15.260567 3 O s 135 12.683823 6 N pz
196 -12.136724 9 C s 14 11.181450 1 O s
105 9.362351 5 C s 162 8.862525 7 N pz
43 8.595381 2 N py 108 -6.313825 5 C pz
Vector 91 Occ=0.000000D+00 E= 2.057849D-01
MO Center= -6.0D-01, -1.0D+00, 1.8D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.558417 7 N s 132 11.952846 6 N s
14 -6.200671 1 O s 43 -5.776675 2 N py
68 5.393619 3 O s 42 4.372573 2 N px
135 -4.068175 6 N pz 276 -3.470114 13 H s
162 -3.228559 7 N pz 84 3.016759 4 H s
Vector 92 Occ=0.000000D+00 E= 2.157521D-01
MO Center= -5.0D-01, -1.4D+00, 1.4D+00, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.405238 7 N s 41 12.065261 2 N s
132 -11.412772 6 N s 14 -6.778441 1 O s
196 -6.584416 9 C s 43 -6.487983 2 N py
108 -5.678447 5 C pz 135 5.588409 6 N pz
44 5.080964 2 N pz 134 -5.095314 6 N py
Vector 93 Occ=0.000000D+00 E= 2.423314D-01
MO Center= -1.1D-01, -2.6D-02, 3.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.851443 6 N s 159 -17.376559 7 N s
68 11.445485 3 O s 14 -8.177139 1 O s
41 -7.206929 2 N s 42 6.970178 2 N px
196 6.819852 9 C s 105 -6.488930 5 C s
43 -6.179014 2 N py 108 6.125640 5 C pz
Vector 94 Occ=0.000000D+00 E= 2.501211D-01
MO Center= 8.1D-02, -7.3D-01, -7.5D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.383476 11 N s 105 -7.185716 5 C s
14 6.123198 1 O s 252 -5.854102 11 N py
196 5.554430 9 C s 266 -5.579120 12 H s
253 4.858138 11 N pz 103 4.821297 5 C py
159 -4.801643 7 N s 43 4.365168 2 N py
Vector 95 Occ=0.000000D+00 E= 2.690007D-01
MO Center= 1.2D-01, 5.6D-01, -3.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.048539 6 N s 159 -10.806254 7 N s
250 8.070145 11 N s 135 -5.890439 6 N pz
14 5.859137 1 O s 41 -4.880337 2 N s
42 -4.884227 2 N px 175 -4.419141 8 H s
44 4.029966 2 N pz 162 -3.819215 7 N pz
Vector 96 Occ=0.000000D+00 E= 2.734857D-01
MO Center= 4.3D-01, 2.0D-01, -8.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.206380 6 N s 196 2.754575 9 C s
276 -2.752756 13 H s 84 -2.624533 4 H s
175 -2.589903 8 H s 108 2.552799 5 C pz
101 2.504681 5 C s 253 2.424269 11 N pz
161 2.406491 7 N py 42 -2.323671 2 N px
Vector 97 Occ=0.000000D+00 E= 2.760649D-01
MO Center= -1.1D-01, 5.8D-02, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.918512 3 O s 250 -4.037243 11 N s
14 -3.609026 1 O s 43 -2.979412 2 N py
42 2.953733 2 N px 101 2.910081 5 C s
266 2.349494 12 H s 159 -2.250132 7 N s
196 2.153419 9 C s 16 -1.407125 1 O py
Vector 98 Occ=0.000000D+00 E= 2.859563D-01
MO Center= 3.8D-01, 4.6D-01, -7.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 11.279259 11 N s 161 -7.562886 7 N py
175 7.383352 8 H s 266 -6.396710 12 H s
105 -6.028695 5 C s 159 -5.893002 7 N s
14 -3.788645 1 O s 104 3.606496 5 C pz
108 3.529488 5 C pz 246 3.383068 11 N s
Vector 99 Occ=0.000000D+00 E= 3.001235D-01
MO Center= 3.7D-01, -1.7D-01, -4.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.528905 1 O s 43 4.897686 2 N py
42 -4.838441 2 N px 68 -4.788252 3 O s
105 4.484930 5 C s 196 -3.756432 9 C s
44 2.629471 2 N pz 175 -2.591583 8 H s
106 2.164971 5 C px 161 2.143163 7 N py
Vector 100 Occ=0.000000D+00 E= 3.172178D-01
MO Center= 1.7D-01, 8.9D-02, -2.0D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.672903 2 N s 101 -6.117999 5 C s
104 -5.522343 5 C pz 266 -4.641299 12 H s
159 -4.250226 7 N s 108 -4.114347 5 C pz
252 -4.091615 11 N py 37 3.848223 2 N s
192 3.739620 9 C s 251 3.477537 11 N px
Vector 101 Occ=0.000000D+00 E= 3.293438D-01
MO Center= 1.9D-01, 2.5D-01, -3.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.570542 7 N s 105 -8.257803 5 C s
132 -6.077458 6 N s 196 5.544129 9 C s
135 4.923349 6 N pz 250 -4.444168 11 N s
134 -3.593494 6 N py 107 -3.405501 5 C py
198 -2.885424 9 C py 128 2.411151 6 N s
Vector 102 Occ=0.000000D+00 E= 3.393731D-01
MO Center= 2.3D-01, 1.4D+00, -9.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.519663 2 N s 162 1.442918 7 N pz
159 1.308746 7 N s 134 -0.994594 6 N py
160 0.965756 7 N px 266 -0.931773 12 H s
252 -0.857018 11 N py 84 -0.829845 4 H s
128 0.684055 6 N s 156 -0.641804 7 N px
Vector 103 Occ=0.000000D+00 E= 3.548785D-01
MO Center= 3.5D-02, 8.5D-02, -4.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.377712 5 C s 250 6.737363 11 N s
159 -6.557393 7 N s 194 5.417432 9 C py
132 3.555666 6 N s 103 -3.131563 5 C py
68 -3.084723 3 O s 249 -2.938335 11 N pz
108 2.865548 5 C pz 37 -2.816959 2 N s
Vector 104 Occ=0.000000D+00 E= 3.664966D-01
MO Center= -2.1D-01, -2.9D-01, 6.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.734182 1 O s 43 5.643437 2 N py
250 5.539385 11 N s 41 -4.786584 2 N s
132 -3.424552 6 N s 195 -3.307934 9 C pz
105 -3.108771 5 C s 107 -3.098034 5 C py
159 3.043009 7 N s 252 2.894662 11 N py
Vector 105 Occ=0.000000D+00 E= 3.752279D-01
MO Center= 3.9D-03, 2.0D-01, -7.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.902616 2 N s 196 -8.066574 9 C s
14 -6.861774 1 O s 68 -6.576127 3 O s
104 5.476431 5 C pz 105 5.005530 5 C s
192 4.630274 9 C s 108 -3.967819 5 C pz
102 -3.279297 5 C px 43 -3.145030 2 N py
Vector 106 Occ=0.000000D+00 E= 3.811121D-01
MO Center= -1.4D-01, 4.2D-01, -1.1D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.679712 5 C s 105 5.227590 5 C s
68 -4.096119 3 O s 103 -3.863167 5 C py
250 -3.609729 11 N s 44 3.171915 2 N pz
107 -2.957625 5 C py 162 2.883740 7 N pz
128 2.764529 6 N s 253 -2.763404 11 N pz
Vector 107 Occ=0.000000D+00 E= 4.162766D-01
MO Center= 7.8D-02, -7.1D-02, -1.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 18.123619 5 C s 196 -13.145934 9 C s
101 11.038854 5 C s 108 -9.710719 5 C pz
250 -7.719158 11 N s 132 -7.252185 6 N s
44 5.906664 2 N pz 223 5.769916 10 O s
14 5.329551 1 O s 106 5.101016 5 C px
Vector 108 Occ=0.000000D+00 E= 4.205284D-01
MO Center= 1.2D-01, 2.1D-01, -6.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.586799 2 N s 250 -3.142207 11 N s
104 -2.671702 5 C pz 252 -2.609702 11 N py
161 -2.491855 7 N py 155 2.160638 7 N s
175 2.161709 8 H s 160 2.112306 7 N px
128 -1.949560 6 N s 251 1.950777 11 N px
Vector 109 Occ=0.000000D+00 E= 4.346117D-01
MO Center= -1.1D-01, 2.5D-01, 2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 19.764896 2 N s 252 -7.189371 11 N py
161 -6.594097 7 N py 159 -5.751472 7 N s
134 5.653020 6 N py 101 5.569767 5 C s
175 5.114377 8 H s 250 -4.942877 11 N s
128 -4.839560 6 N s 68 -4.769130 3 O s
Vector 110 Occ=0.000000D+00 E= 4.494383D-01
MO Center= -1.7D-01, 7.0D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.899043 2 N py 159 -4.596707 7 N s
41 4.389000 2 N s 135 -3.730671 6 N pz
101 -3.244927 5 C s 42 -3.175993 2 N px
132 2.823811 6 N s 134 2.828673 6 N py
68 -2.787342 3 O s 192 -2.593450 9 C s
Vector 111 Occ=0.000000D+00 E= 4.593611D-01
MO Center= -1.7D-01, 1.1D-02, 7.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.302481 9 C s 223 -6.275134 10 O s
192 5.886675 9 C s 43 -4.418657 2 N py
105 -4.274339 5 C s 68 4.136361 3 O s
101 4.062122 5 C s 132 -4.014234 6 N s
108 3.785186 5 C pz 195 -3.654789 9 C pz
Vector 112 Occ=0.000000D+00 E= 4.810384D-01
MO Center= 3.3D-01, -3.9D-01, -4.7D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 11.082402 9 C s 196 6.399552 9 C s
223 -6.332071 10 O s 250 -6.085942 11 N s
101 5.712576 5 C s 103 3.660337 5 C py
252 -3.639580 11 N py 219 -3.535199 10 O s
248 -3.045949 11 N py 195 -2.932834 9 C pz
Vector 113 Occ=0.000000D+00 E= 4.852975D-01
MO Center= -6.4D-02, 3.6D-02, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.651268 2 N px 10 -1.372753 1 O s
250 -1.361266 11 N s 132 -1.272999 6 N s
159 1.178485 7 N s 156 1.142062 7 N px
253 1.138451 11 N pz 105 1.131580 5 C s
129 -1.134073 6 N px 161 -1.068554 7 N py
Vector 114 Occ=0.000000D+00 E= 4.920853D-01
MO Center= 1.3D-01, -1.6D-01, -2.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 23.414220 6 N s 159 -20.080869 7 N s
41 -12.061578 2 N s 196 8.441715 9 C s
135 -8.254751 6 N pz 108 5.818159 5 C pz
103 -5.665223 5 C py 162 -5.111757 7 N pz
105 -4.034268 5 C s 133 3.934875 6 N px
Vector 115 Occ=0.000000D+00 E= 5.089679D-01
MO Center= -6.9D-01, -3.0D-01, 1.3D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.189615 7 N s 132 -11.949233 6 N s
105 7.765958 5 C s 41 -4.917605 2 N s
196 -4.932238 9 C s 101 4.787364 5 C s
135 3.419239 6 N pz 161 -3.296256 7 N py
128 -3.230401 6 N s 68 -2.996404 3 O s
Vector 116 Occ=0.000000D+00 E= 5.195995D-01
MO Center= -1.5D-01, 8.5D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 18.090157 6 N s 159 -17.617355 7 N s
223 -7.497204 10 O s 162 -5.984598 7 N pz
135 -5.257834 6 N pz 250 5.003557 11 N s
105 -4.811229 5 C s 195 -4.794624 9 C pz
134 4.242215 6 N py 41 4.073812 2 N s
Vector 117 Occ=0.000000D+00 E= 5.329845D-01
MO Center= 3.7D-01, 5.9D-02, -5.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.371441 7 N s 132 -11.030604 6 N s
192 -8.325622 9 C s 41 -7.376665 2 N s
196 -7.179535 9 C s 250 6.890934 11 N s
105 4.096980 5 C s 161 -3.957762 7 N py
157 -3.866615 7 N py 195 -3.174921 9 C pz
Vector 118 Occ=0.000000D+00 E= 5.499074D-01
MO Center= 2.7D-01, 2.4D-01, -5.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.941828 7 N s 132 -5.090214 6 N s
196 -2.378927 9 C s 192 -2.258573 9 C s
223 1.651491 10 O s 162 1.611327 7 N pz
135 1.570566 6 N pz 134 -1.338628 6 N py
102 -1.295193 5 C px 41 -1.177910 2 N s
Vector 119 Occ=0.000000D+00 E= 5.633470D-01
MO Center= -6.5D-02, -1.6D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.981778 7 N s 132 -3.411644 6 N s
196 -2.303568 9 C s 194 -2.146306 9 C py
248 1.580814 11 N py 249 1.417187 11 N pz
101 -1.409667 5 C s 67 1.396076 3 O pz
108 -1.384762 5 C pz 156 1.353554 7 N px
Vector 120 Occ=0.000000D+00 E= 5.906696D-01
MO Center= 5.5D-02, -2.0D-02, 7.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.680997 7 N s 132 -11.914774 6 N s
41 -9.186923 2 N s 250 5.782710 11 N s
155 -5.498796 7 N s 162 3.840846 7 N pz
246 -3.443451 11 N s 68 3.307004 3 O s
108 3.206723 5 C pz 130 3.208396 6 N py
Vector 121 Occ=0.000000D+00 E= 5.978283D-01
MO Center= -7.1D-01, -6.2D-01, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.231439 7 N s 37 3.060288 2 N s
196 2.566876 9 C s 132 2.402683 6 N s
101 -2.166247 5 C s 68 2.093954 3 O s
108 1.713936 5 C pz 103 1.594559 5 C py
71 1.530556 3 O pz 106 -1.522507 5 C px
Vector 122 Occ=0.000000D+00 E= 6.267753D-01
MO Center= 9.5D-02, -6.1D-01, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.459461 6 N s 159 -5.935474 7 N s
43 5.689797 2 N py 104 -5.321047 5 C pz
105 -4.977559 5 C s 14 4.925910 1 O s
196 4.812127 9 C s 250 -4.491076 11 N s
101 -3.925036 5 C s 252 -3.627514 11 N py
Vector 123 Occ=0.000000D+00 E= 6.419001D-01
MO Center= 7.1D-02, 2.4D-01, 2.4D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.375068 6 N s 161 -4.849392 7 N py
250 -4.753245 11 N s 155 -4.265952 7 N s
252 -4.208257 11 N py 175 3.618499 8 H s
266 -3.080330 12 H s 68 -2.799279 3 O s
64 -2.736664 3 O s 42 -2.473035 2 N px
Vector 124 Occ=0.000000D+00 E= 6.491341D-01
MO Center= -1.4D-01, 1.6D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 21.749889 6 N s 159 -19.323163 7 N s
196 10.234064 9 C s 105 -8.734806 5 C s
192 6.198366 9 C s 246 -5.008625 11 N s
103 -4.516123 5 C py 108 4.382491 5 C pz
162 -4.272723 7 N pz 135 -4.112388 6 N pz
Vector 125 Occ=0.000000D+00 E= 6.805351D-01
MO Center= -3.4D-01, -6.9D-01, 7.5D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.009377 2 N s 132 -4.375770 6 N s
68 3.924966 3 O s 103 3.224174 5 C py
107 3.231445 5 C py 38 2.721884 2 N px
67 -2.605307 3 O pz 14 -2.495520 1 O s
11 -2.379833 1 O px 192 -2.367544 9 C s
Vector 126 Occ=0.000000D+00 E= 6.901366D-01
MO Center= 4.7D-01, 7.8D-02, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -3.511090 11 N s 196 3.453441 9 C s
195 3.330809 9 C pz 155 -3.053124 7 N s
105 -2.579220 5 C s 14 -2.543602 1 O s
252 -2.523473 11 N py 192 2.406316 9 C s
246 -2.377640 11 N s 132 2.312862 6 N s
Vector 127 Occ=0.000000D+00 E= 6.969104D-01
MO Center= -1.6D-01, -2.6D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.682191 1 O s 41 -5.671681 2 N s
132 4.741861 6 N s 195 -4.700330 9 C pz
223 -4.424159 10 O s 43 4.082920 2 N py
103 -3.922939 5 C py 101 -3.688537 5 C s
39 3.633487 2 N py 107 -3.496207 5 C py
Vector 128 Occ=0.000000D+00 E= 7.022807D-01
MO Center= 7.1D-02, -5.1D-01, 4.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.821608 5 C s 246 -6.729501 11 N s
159 5.793015 7 N s 196 5.263311 9 C s
105 -3.857883 5 C s 132 -3.630803 6 N s
41 -3.550835 2 N s 108 2.768730 5 C pz
40 2.675163 2 N pz 175 -2.182844 8 H s
Vector 129 Occ=0.000000D+00 E= 7.170158D-01
MO Center= 1.7D-01, 4.3D-01, -3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.206528 7 N s 132 -12.375271 6 N s
196 -9.098432 9 C s 161 -6.971952 7 N py
105 6.366744 5 C s 101 5.977393 5 C s
250 -4.967025 11 N s 41 4.902234 2 N s
108 -4.867519 5 C pz 37 -4.307105 2 N s
Vector 130 Occ=0.000000D+00 E= 7.284826D-01
MO Center= -1.0D+00, -1.2D-01, 1.3D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.811591 6 N s 41 5.207691 2 N s
159 -5.163758 7 N s 108 -5.129320 5 C pz
196 -4.694295 9 C s 192 -3.531872 9 C s
250 -3.516081 11 N s 68 -3.340142 3 O s
106 3.287385 5 C px 103 -3.044481 5 C py
Vector 131 Occ=0.000000D+00 E= 7.425017D-01
MO Center= -7.0D-02, -7.1D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.233628 1 O s 196 -5.643879 9 C s
68 -4.705004 3 O s 192 -4.371406 9 C s
105 3.750042 5 C s 39 3.578690 2 N py
43 3.494854 2 N py 132 -3.069086 6 N s
108 -3.011463 5 C pz 250 2.980485 11 N s
Vector 132 Occ=0.000000D+00 E= 7.708132D-01
MO Center= -3.6D-01, -2.3D-01, 7.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.762854 7 N s 132 -11.312427 6 N s
101 6.548311 5 C s 135 5.672392 6 N pz
134 -4.395645 6 N py 162 3.708203 7 N pz
68 -3.304102 3 O s 38 -3.153726 2 N px
246 -2.912081 11 N s 160 -2.516085 7 N px
Vector 133 Occ=0.000000D+00 E= 7.862584D-01
MO Center= 1.8D-01, -6.7D-02, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.242490 6 N s 159 -11.679174 7 N s
192 5.121063 9 C s 101 -4.618756 5 C s
68 4.327071 3 O s 14 -4.225056 1 O s
135 -3.558975 6 N pz 43 -3.041422 2 N py
38 2.640214 2 N px 162 -2.552257 7 N pz
Vector 134 Occ=0.000000D+00 E= 7.966393D-01
MO Center= -3.5D-01, -3.3D-01, 6.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.136458 6 N s 159 -10.386602 7 N s
101 6.272623 5 C s 246 -5.004159 11 N s
44 4.654664 2 N pz 68 -4.469367 3 O s
161 4.362904 7 N py 43 -2.887151 2 N py
42 -2.774668 2 N px 155 2.769674 7 N s
Vector 135 Occ=0.000000D+00 E= 8.125165D-01
MO Center= 8.7D-01, 4.8D-01, -1.8D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.267345 3 O s 132 3.619289 6 N s
159 -3.329585 7 N s 42 2.677293 2 N px
41 -2.261197 2 N s 44 -1.984690 2 N pz
192 1.924194 9 C s 220 1.924648 10 O px
106 -1.735790 5 C px 250 -1.513810 11 N s
Vector 136 Occ=0.000000D+00 E= 8.154863D-01
MO Center= 1.4D-01, -9.3D-02, 2.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.877305 1 O s 37 -5.504546 2 N s
132 4.990743 6 N s 159 -4.709883 7 N s
41 -4.596835 2 N s 43 2.511715 2 N py
10 2.331318 1 O s 101 2.339906 5 C s
192 -2.306041 9 C s 39 2.222258 2 N py
Vector 137 Occ=0.000000D+00 E= 8.233454D-01
MO Center= 1.2D+00, 6.0D-01, -2.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.241841 9 C s 105 8.566745 5 C s
196 -7.054636 9 C s 159 6.399634 7 N s
223 -6.065693 10 O s 132 -5.926894 6 N s
219 -5.141617 10 O s 199 -4.499996 9 C pz
104 -4.410187 5 C pz 108 -4.411198 5 C pz
Vector 138 Occ=0.000000D+00 E= 8.446513D-01
MO Center= 8.0D-01, 4.4D-01, -1.5D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 4.100581 5 C s 246 -3.578185 11 N s
196 -3.130290 9 C s 101 3.015926 5 C s
198 2.787595 9 C py 103 -2.388347 5 C py
192 2.176878 9 C s 108 -2.099925 5 C pz
132 -2.080510 6 N s 221 1.929818 10 O py
Vector 139 Occ=0.000000D+00 E= 8.605655D-01
MO Center= 1.9D-01, 5.7D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.303259 7 N s 132 -2.122056 6 N s
105 -2.050512 5 C s 196 1.881735 9 C s
14 -1.714942 1 O s 37 1.530727 2 N s
134 -1.373175 6 N py 135 1.275886 6 N pz
43 -1.200834 2 N py 102 -1.133116 5 C px
Vector 140 Occ=0.000000D+00 E= 9.005902D-01
MO Center= 1.1D-01, 7.3D-01, -4.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.816449 6 N s 159 -12.455764 7 N s
105 -6.805731 5 C s 196 6.474933 9 C s
155 6.411406 7 N s 128 -6.023617 6 N s
103 5.834116 5 C py 250 5.696341 11 N s
41 -4.943598 2 N s 108 4.722048 5 C pz
Vector 141 Occ=0.000000D+00 E= 9.084894D-01
MO Center= -1.7D-01, -4.6D-01, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.265855 7 N s 132 9.542723 6 N s
101 5.941132 5 C s 68 4.018505 3 O s
246 -3.819447 11 N s 135 -3.133681 6 N pz
37 -2.977820 2 N s 162 -2.230256 7 N pz
67 -2.143338 3 O pz 43 -2.038719 2 N py
Vector 142 Occ=0.000000D+00 E= 9.349010D-01
MO Center= -1.9D-02, -2.7D-01, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.488101 5 C s 192 -5.916914 9 C s
104 -5.320960 5 C pz 249 -5.205483 11 N pz
128 -4.940358 6 N s 196 3.836508 9 C s
155 3.681303 7 N s 195 -3.543617 9 C pz
37 3.418478 2 N s 247 3.308857 11 N px
Vector 143 Occ=0.000000D+00 E= 9.588717D-01
MO Center= -2.6D-01, -6.3D-01, 4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.653788 7 N s 37 -5.722750 2 N s
104 5.360283 5 C pz 132 -5.025250 6 N s
246 4.675754 11 N s 250 4.406167 11 N s
196 -4.278062 9 C s 105 3.758373 5 C s
192 -3.127897 9 C s 41 -3.105126 2 N s
Vector 144 Occ=0.000000D+00 E= 9.885279D-01
MO Center= -1.7D-01, -7.1D-01, 6.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.727645 7 N s 132 -5.701086 6 N s
192 -4.581995 9 C s 101 4.322139 5 C s
246 4.171716 11 N s 128 -3.084961 6 N s
250 2.830731 11 N s 155 2.305821 7 N s
37 -2.285952 2 N s 276 -2.049270 13 H s
Vector 145 Occ=0.000000D+00 E= 1.004954D+00
MO Center= -1.2D-02, -2.4D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -8.377013 9 C s 101 8.225285 5 C s
159 7.109182 7 N s 132 -6.371972 6 N s
249 -5.882541 11 N pz 128 3.478126 6 N s
103 -3.425871 5 C py 41 -3.153216 2 N s
105 3.063890 5 C s 68 2.726207 3 O s
Vector 146 Occ=0.000000D+00 E= 1.021705D+00
MO Center= 1.1D-01, 2.8D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.831433 7 N s 132 -6.149091 6 N s
128 5.954112 6 N s 194 -4.405392 9 C py
158 -4.351220 7 N pz 161 -4.185757 7 N py
156 2.903440 7 N px 192 -2.895302 9 C s
155 -2.878873 7 N s 252 -2.888802 11 N py
Vector 147 Occ=0.000000D+00 E= 1.036404D+00
MO Center= 1.9D-01, 1.5D-01, -3.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.354762 7 N s 192 -2.789900 9 C s
175 -2.033610 8 H s 132 -1.930739 6 N s
101 1.889022 5 C s 252 1.791301 11 N py
266 1.778384 12 H s 158 -1.572648 7 N pz
42 -1.539140 2 N px 161 1.522673 7 N py
Vector 148 Occ=0.000000D+00 E= 1.053818D+00
MO Center= 2.2D-01, 7.4D-01, -7.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.290944 6 N s 158 -5.424701 7 N pz
41 -4.033413 2 N s 192 -4.019925 9 C s
156 3.488957 7 N px 159 3.107388 7 N s
68 3.019739 3 O s 266 3.014233 12 H s
194 -2.916082 9 C py 252 2.701416 11 N py
Vector 149 Occ=0.000000D+00 E= 1.074538D+00
MO Center= 2.9D-01, -3.3D-01, -3.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.060435 11 N s 250 6.085385 11 N s
194 4.729721 9 C py 266 -3.954360 12 H s
101 3.117658 5 C s 192 -2.801047 9 C s
253 -2.767863 11 N pz 175 2.640971 8 H s
41 -2.437678 2 N s 37 -2.309786 2 N s
Vector 150 Occ=0.000000D+00 E= 1.083409D+00
MO Center= 6.8D-02, 1.1D-01, -2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.229431 5 C s 159 4.744865 7 N s
155 3.747970 7 N s 128 -3.405463 6 N s
246 -3.408250 11 N s 250 -3.071083 11 N s
132 -2.992270 6 N s 249 -2.519981 11 N pz
175 -2.484218 8 H s 158 2.454129 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.130060D+00
MO Center= -2.1D-01, -3.2D-01, 5.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.827923 9 C s 41 4.042697 2 N s
248 -3.969798 11 N py 68 -3.420231 3 O s
103 3.386093 5 C py 155 3.399189 7 N s
249 2.934956 11 N pz 39 -2.763480 2 N py
194 -2.775261 9 C py 101 -2.495923 5 C s
Vector 152 Occ=0.000000D+00 E= 1.169569D+00
MO Center= 2.2D-01, 5.2D-01, -5.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.309676 6 N s 41 -5.288266 2 N s
159 -4.945140 7 N s 14 4.759643 1 O s
101 3.894025 5 C s 175 -3.570550 8 H s
103 -3.119923 5 C py 43 2.805654 2 N py
249 -2.758183 11 N pz 219 -2.721933 10 O s
Vector 153 Occ=0.000000D+00 E= 1.179723D+00
MO Center= 1.8D-01, 5.8D-01, -4.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.256033 2 N s 132 2.406736 6 N s
68 -1.729863 3 O s 159 -1.613055 7 N s
14 -1.578139 1 O s 44 1.570063 2 N pz
175 -1.313608 8 H s 249 -1.261518 11 N pz
219 -1.250754 10 O s 266 -1.227981 12 H s
Vector 154 Occ=0.000000D+00 E= 1.232090D+00
MO Center= -4.0D-01, -1.4D-01, 5.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.426871 3 O s 41 -7.182252 2 N s
132 4.665169 6 N s 159 -3.622516 7 N s
42 3.158784 2 N px 64 -3.171621 3 O s
248 -3.012077 11 N py 250 -2.985064 11 N s
194 -2.664461 9 C py 44 -2.414196 2 N pz
Vector 155 Occ=0.000000D+00 E= 1.242396D+00
MO Center= -6.4D-02, -4.2D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.821355 2 N s 14 -9.168044 1 O s
68 -3.764515 3 O s 10 3.477664 1 O s
132 -3.442551 6 N s 159 3.160793 7 N s
43 -2.978730 2 N py 108 -2.800845 5 C pz
196 -2.524928 9 C s 64 2.489802 3 O s
Vector 156 Occ=0.000000D+00 E= 1.266647D+00
MO Center= 2.8D-01, 4.3D-01, -6.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.465921 2 N s 14 -3.613275 1 O s
157 -3.293160 7 N py 192 -3.297887 9 C s
159 3.254801 7 N s 161 -3.196136 7 N py
196 -3.093134 9 C s 250 -3.068838 11 N s
132 -2.973142 6 N s 10 2.714959 1 O s
Vector 157 Occ=0.000000D+00 E= 1.278779D+00
MO Center= -3.7D-02, -3.2D-01, 2.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.635845 1 O s 192 -7.224637 9 C s
43 6.775331 2 N py 68 -5.817648 3 O s
41 -5.713885 2 N s 101 -4.945967 5 C s
155 4.097362 7 N s 42 -4.048975 2 N px
157 -3.444881 7 N py 248 3.414409 11 N py
Vector 158 Occ=0.000000D+00 E= 1.308673D+00
MO Center= 1.9D-01, 7.5D-01, -6.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.839858 9 C s 159 5.756974 7 N s
105 4.918346 5 C s 132 -4.711428 6 N s
175 -3.684017 8 H s 157 3.401245 7 N py
161 3.305477 7 N py 103 2.972798 5 C py
135 2.977436 6 N pz 246 2.966290 11 N s
Vector 159 Occ=0.000000D+00 E= 1.316786D+00
MO Center= -1.2D-01, -5.8D-01, 3.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.042519 9 C s 68 -4.571247 3 O s
246 -4.240979 11 N s 41 3.744168 2 N s
37 3.618454 2 N s 248 -3.118883 11 N py
219 -2.974941 10 O s 250 -2.199139 11 N s
252 -1.893808 11 N py 43 1.673800 2 N py
Vector 160 Occ=0.000000D+00 E= 1.324815D+00
MO Center= -3.8D-01, -3.8D-01, 6.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 9.365909 2 N s 68 -7.359533 3 O s
192 4.263205 9 C s 132 -4.193147 6 N s
159 3.683767 7 N s 219 -3.342718 10 O s
104 -2.905784 5 C pz 64 2.522991 3 O s
108 -2.514892 5 C pz 252 -2.325489 11 N py
Vector 161 Occ=0.000000D+00 E= 1.358732D+00
MO Center= 1.2D-01, 1.2D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 8.912542 2 N s 101 -7.437758 5 C s
192 6.873372 9 C s 104 -5.764156 5 C pz
103 5.184618 5 C py 219 -5.137459 10 O s
40 -4.645963 2 N pz 41 3.591390 2 N s
105 -3.382178 5 C s 195 -2.831125 9 C pz
Vector 162 Occ=0.000000D+00 E= 1.366363D+00
MO Center= -1.4D-01, -5.2D-01, 4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 9.401099 2 N s 104 -8.217241 5 C pz
101 -8.079799 5 C s 68 5.479521 3 O s
39 4.936422 2 N py 105 -4.949382 5 C s
102 4.415416 5 C px 196 4.253315 9 C s
159 -3.801625 7 N s 40 -3.772476 2 N pz
Vector 163 Occ=0.000000D+00 E= 1.393331D+00
MO Center= 3.3D-01, 9.1D-02, -6.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.741552 6 N s 68 7.398538 3 O s
14 -6.860162 1 O s 219 -6.710145 10 O s
159 -6.444271 7 N s 195 -5.849969 9 C pz
43 -5.629432 2 N py 192 5.170597 9 C s
223 -4.587013 10 O s 128 -4.510149 6 N s
Vector 164 Occ=0.000000D+00 E= 1.395201D+00
MO Center= 1.5D-03, 9.2D-02, -7.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.256357 5 C s 128 -5.714281 6 N s
14 3.893455 1 O s 68 -3.669953 3 O s
192 3.011314 9 C s 158 2.963251 7 N pz
246 -2.975984 11 N s 248 -2.942794 11 N py
266 -2.899447 12 H s 252 -2.859388 11 N py
Vector 165 Occ=0.000000D+00 E= 1.444596D+00
MO Center= -2.7D-01, -6.5D-01, 7.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.373820 5 C s 246 -5.689605 11 N s
103 -4.677612 5 C py 40 3.648806 2 N pz
249 -3.578265 11 N pz 37 -3.330843 2 N s
38 -3.157208 2 N px 250 -3.138611 11 N s
102 2.733969 5 C px 104 -2.491075 5 C pz
Vector 166 Occ=0.000000D+00 E= 1.476510D+00
MO Center= -2.6D-01, -4.0D-02, 4.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.381266 5 C s 128 -7.523078 6 N s
37 -5.557557 2 N s 155 3.981835 7 N s
41 -2.865049 2 N s 132 -2.776660 6 N s
131 2.746132 6 N pz 40 2.063573 2 N pz
252 -2.021034 11 N py 161 -1.951608 7 N py
Vector 167 Occ=0.000000D+00 E= 1.504059D+00
MO Center= 3.6D-01, 6.1D-01, -8.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.572221 6 N s 101 -5.577736 5 C s
155 -4.371496 7 N s 105 -3.411171 5 C s
196 3.197194 9 C s 37 3.010446 2 N s
246 -3.020799 11 N s 132 2.610799 6 N s
219 -2.525070 10 O s 41 -2.505462 2 N s
Vector 168 Occ=0.000000D+00 E= 1.542392D+00
MO Center= 1.8D-01, -2.4D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.158280 5 C s 37 6.757478 2 N s
41 5.649388 2 N s 265 -4.268872 12 H s
246 4.177007 11 N s 250 -3.780090 11 N s
155 3.695849 7 N s 159 -3.456570 7 N s
195 3.251440 9 C pz 248 -3.228468 11 N py
Vector 169 Occ=0.000000D+00 E= 1.603964D+00
MO Center= -1.1D-01, 1.3D-01, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.317008 5 C s 246 -7.967947 11 N s
192 6.789141 9 C s 132 -5.215030 6 N s
159 4.737949 7 N s 128 -4.647814 6 N s
103 3.304007 5 C py 248 -3.228269 11 N py
130 3.158294 6 N py 250 -2.847812 11 N s
Vector 170 Occ=0.000000D+00 E= 1.620417D+00
MO Center= -3.4D-01, -3.7D-01, 6.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.056208 6 N s 128 5.732952 6 N s
246 -4.892439 11 N s 103 -4.729742 5 C py
159 -4.633467 7 N s 192 3.112909 9 C s
37 -2.806865 2 N s 130 -2.778210 6 N py
195 2.654250 9 C pz 155 -2.339420 7 N s
Vector 171 Occ=0.000000D+00 E= 1.628301D+00
MO Center= 4.9D-01, 3.9D-01, -1.0D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.565035 7 N s 192 -10.882905 9 C s
246 10.152937 11 N s 128 -7.519025 6 N s
195 -6.533998 9 C pz 132 -5.460015 6 N s
103 5.014499 5 C py 250 4.582228 11 N s
193 3.815756 9 C px 101 -3.737480 5 C s
Vector 172 Occ=0.000000D+00 E= 1.659204D+00
MO Center= 1.9D-01, -2.3D-01, -2.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.705938 11 N s 159 6.944524 7 N s
132 -6.655391 6 N s 192 -4.351791 9 C s
155 -4.153536 7 N s 101 -3.598318 5 C s
105 -3.187533 5 C s 161 -2.937292 7 N py
265 -2.680519 12 H s 162 2.483631 7 N pz
Vector 173 Occ=0.000000D+00 E= 1.694963D+00
MO Center= -2.7D-01, 3.1D-01, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.321880 7 N s 132 -15.371155 6 N s
155 -12.107869 7 N s 128 11.004632 6 N s
246 5.620154 11 N s 196 -5.565639 9 C s
135 5.426877 6 N pz 131 -4.980359 6 N pz
158 -4.494716 7 N pz 162 4.219336 7 N pz
Vector 174 Occ=0.000000D+00 E= 1.738315D+00
MO Center= -1.7D-01, 6.0D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.634456 11 N s 174 4.150208 8 H s
195 -3.232604 9 C pz 157 -3.168249 7 N py
155 -3.095230 7 N s 161 -3.101690 7 N py
132 2.997883 6 N s 101 -2.863707 5 C s
196 -2.713143 9 C s 192 -2.669799 9 C s
Vector 175 Occ=0.000000D+00 E= 1.762188D+00
MO Center= 2.5D-02, -3.7D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.033936 2 N s 101 -2.556133 5 C s
250 -2.076613 11 N s 192 2.034884 9 C s
64 -1.902825 3 O s 104 -1.795184 5 C pz
44 -1.598273 2 N pz 39 1.480729 2 N py
10 -1.413121 1 O s 196 1.385438 9 C s
Vector 176 Occ=0.000000D+00 E= 1.786318D+00
MO Center= 5.8D-01, 3.1D-02, -8.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
275 -2.983736 13 H s 10 2.848670 1 O s
192 -2.356602 9 C s 101 2.146770 5 C s
37 -2.089172 2 N s 155 1.737228 7 N s
11 -1.653724 1 O px 207 -1.556944 9 C d 0
128 -1.285946 6 N s 196 -1.261343 9 C s
Vector 177 Occ=0.000000D+00 E= 1.805400D+00
MO Center= -1.6D-01, -3.5D-01, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.445936 7 N s 128 6.373948 6 N s
155 -5.262843 7 N s 132 -4.521048 6 N s
275 3.577907 13 H s 131 -3.099142 6 N pz
37 -3.011900 2 N s 68 -3.009393 3 O s
64 2.790432 3 O s 104 2.639830 5 C pz
Vector 178 Occ=0.000000D+00 E= 1.866100D+00
MO Center= -1.0D-02, 2.4D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.676937 6 N s 41 -4.416042 2 N s
250 4.135468 11 N s 83 3.985511 4 H s
64 -3.951670 3 O s 159 -3.699977 7 N s
108 3.616469 5 C pz 174 3.507978 8 H s
195 -3.516859 9 C pz 219 -3.516512 10 O s
Vector 179 Occ=0.000000D+00 E= 1.907833D+00
MO Center= -1.6D-01, -2.9D-01, 3.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.265266 5 C s 250 -5.022837 11 N s
37 -4.470919 2 N s 159 4.198273 7 N s
265 -4.171896 12 H s 105 3.690318 5 C s
10 3.622355 1 O s 103 -3.495570 5 C py
40 2.834987 2 N pz 275 -2.719981 13 H s
Vector 180 Occ=0.000000D+00 E= 1.950136D+00
MO Center= -4.2D-01, -7.6D-01, 9.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.278917 6 N s 83 3.916096 4 H s
275 3.682072 13 H s 10 -3.535666 1 O s
101 3.345530 5 C s 64 -3.248777 3 O s
155 2.268656 7 N s 67 -2.094796 3 O pz
104 -2.062969 5 C pz 265 -2.019155 12 H s
Vector 181 Occ=0.000000D+00 E= 2.007120D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.996353 1 O s 39 5.569007 2 N py
37 -3.762503 2 N s 41 3.541416 2 N s
12 3.094385 1 O py 38 -2.705542 2 N px
103 -2.708460 5 C py 128 2.443896 6 N s
159 2.274192 7 N s 64 -2.039123 3 O s
Vector 182 Occ=0.000000D+00 E= 2.047242D+00
MO Center= -1.1D+00, -5.2D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.404306 3 O s 41 6.851995 2 N s
37 -6.744261 2 N s 38 3.832438 2 N px
40 -3.725299 2 N pz 65 3.423833 3 O px
246 2.612174 11 N s 103 2.574475 5 C py
196 -2.478582 9 C s 39 -2.359007 2 N py
Vector 183 Occ=0.000000D+00 E= 2.145975D+00
MO Center= -2.8D-01, -1.0D+00, 8.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.904165 2 N s 37 -4.058013 2 N s
68 -3.285669 3 O s 196 -3.023076 9 C s
108 -2.696845 5 C pz 159 -2.347407 7 N s
12 2.267574 1 O py 10 2.182392 1 O s
83 2.100763 4 H s 132 2.089669 6 N s
Vector 184 Occ=0.000000D+00 E= 2.170171D+00
MO Center= 3.8D-01, 4.2D-01, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.073939 2 N s 206 -1.804632 9 C d -1
132 -1.787784 6 N s 14 -1.595242 1 O s
107 1.595637 5 C py 249 1.600192 11 N pz
115 -1.579120 5 C d -1 174 -1.563397 8 H s
221 -1.563703 10 O py 196 -1.412866 9 C s
Vector 185 Occ=0.000000D+00 E= 2.210803D+00
MO Center= -1.0D-01, -4.6D-01, 3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.500304 6 N s 159 -2.928098 7 N s
196 2.398330 9 C s 10 2.085892 1 O s
105 -1.932737 5 C s 246 -1.818746 11 N s
64 -1.755612 3 O s 118 1.752108 5 C d 2
103 -1.620387 5 C py 116 1.566812 5 C d 0
Vector 186 Occ=0.000000D+00 E= 2.280164D+00
MO Center= 1.3D+00, 7.1D-01, -2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.778791 10 O s 192 9.418901 9 C s
195 -5.001590 9 C pz 159 -4.785744 7 N s
222 -4.675631 10 O pz 223 -4.654460 10 O s
132 4.106799 6 N s 104 -3.486305 5 C pz
128 -3.182148 6 N s 155 2.960401 7 N s
Vector 187 Occ=0.000000D+00 E= 2.322559D+00
MO Center= -3.7D-01, -9.4D-01, 9.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061363 1 O s 43 2.871470 2 N py
192 -2.562242 9 C s 68 -2.098739 3 O s
219 1.717516 10 O s 67 1.428655 3 O pz
44 1.392209 2 N pz 107 -1.363434 5 C py
41 -1.333572 2 N s 12 1.196365 1 O py
Vector 188 Occ=0.000000D+00 E= 2.390956D+00
MO Center= 5.5D-01, 3.3D-01, -1.1D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.415456 9 C px 41 1.095701 2 N s
14 -1.079746 1 O s 192 1.053167 9 C s
43 -0.958927 2 N py 185 -0.943299 9 C px
276 -0.855307 13 H s 42 0.754664 2 N px
191 0.728652 9 C pz 68 0.692337 3 O s
Vector 189 Occ=0.000000D+00 E= 2.442467D+00
MO Center= -8.3D-01, -1.3D+00, 2.0D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.154027 2 N s 68 -3.497766 3 O s
14 -2.924702 1 O s 37 1.897860 2 N s
101 -1.882859 5 C s 83 1.847181 4 H s
108 -1.777361 5 C pz 44 1.708672 2 N pz
107 1.613377 5 C py 275 1.598830 13 H s
Vector 190 Occ=0.000000D+00 E= 2.482047D+00
MO Center= -6.5D-02, -2.2D-01, 2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.028384 3 O s 42 1.908272 2 N px
14 -1.721870 1 O s 43 -1.423975 2 N py
159 1.405540 7 N s 132 -1.264553 6 N s
98 1.134122 5 C px 250 -1.077282 11 N s
265 -1.007123 12 H s 155 -0.782226 7 N s
Vector 191 Occ=0.000000D+00 E= 2.601589D+00
MO Center= 3.9D-01, 6.3D-01, -8.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.597732 7 N s 265 4.415281 12 H s
132 4.258809 6 N s 248 4.174205 11 N py
105 -3.811481 5 C s 101 -3.751760 5 C s
174 -3.765779 8 H s 157 3.515305 7 N py
250 2.828181 11 N s 196 2.102229 9 C s
Vector 192 Occ=0.000000D+00 E= 2.776115D+00
MO Center= 2.7D-01, 9.3D-01, -8.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.550830 7 N s 132 -7.520772 6 N s
250 6.675320 11 N s 192 -6.067813 9 C s
246 4.963776 11 N s 174 4.531510 8 H s
41 -4.346499 2 N s 157 -4.272754 7 N py
248 3.434117 11 N py 101 -3.061309 5 C s
Vector 193 Occ=0.000000D+00 E= 2.832509D+00
MO Center= 4.1D-01, 3.1D-01, -8.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.758979 11 N s 132 -0.742477 6 N s
128 -0.735562 6 N s 159 0.733266 7 N s
41 -0.678438 2 N s 200 0.670723 9 C d -2
275 0.509641 13 H s 109 -0.496979 5 C d -2
195 -0.445634 9 C pz 113 0.422314 5 C d 2
Vector 194 Occ=0.000000D+00 E= 2.858428D+00
MO Center= 2.9D-01, 1.6D-01, -5.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.619282 11 N s 132 -1.144017 6 N s
192 -1.053115 9 C s 64 1.011588 3 O s
159 1.011424 7 N s 103 0.887698 5 C py
41 0.862611 2 N s 38 0.681665 2 N px
10 -0.663853 1 O s 130 0.638713 6 N py
Vector 195 Occ=0.000000D+00 E= 2.876397D+00
MO Center= 5.5D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.928974 11 N s 246 -3.034147 11 N s
159 -2.898390 7 N s 192 2.651978 9 C s
128 -2.441775 6 N s 132 2.370191 6 N s
155 2.378265 7 N s 105 -2.340030 5 C s
219 -2.072220 10 O s 196 1.890715 9 C s
Vector 196 Occ=0.000000D+00 E= 2.912205D+00
MO Center= 3.0D-01, 1.0D-01, -5.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.230946 7 N s 101 1.101534 5 C s
132 -0.930003 6 N s 192 -0.902520 9 C s
250 -0.658079 11 N s 135 0.636440 6 N pz
105 0.592418 5 C s 37 -0.583885 2 N s
200 -0.555374 9 C d -2 83 0.548788 4 H s
Vector 197 Occ=0.000000D+00 E= 2.942590D+00
MO Center= 3.2D-01, -1.3D-02, -5.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.414940 5 C s 128 -2.767832 6 N s
37 -2.295253 2 N s 41 2.218711 2 N s
155 2.049073 7 N s 246 -2.002790 11 N s
132 -1.547784 6 N s 190 -1.430391 9 C py
250 1.410879 11 N s 223 -1.347751 10 O s
Vector 198 Occ=0.000000D+00 E= 3.003781D+00
MO Center= 3.4D-01, 5.2D-01, -8.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.306816 7 N s 128 4.160036 6 N s
103 -2.799449 5 C py 37 -1.967804 2 N s
130 -1.797057 6 N py 249 -1.697535 11 N pz
250 -1.694410 11 N s 99 -1.659872 5 C py
190 1.555012 9 C py 41 1.506266 2 N s
Vector 199 Occ=0.000000D+00 E= 3.009042D+00
MO Center= 4.6D-01, 4.6D-01, -9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.649077 7 N s 128 -2.049139 6 N s
103 1.285431 5 C py 190 -1.082957 9 C py
249 1.019265 11 N pz 37 1.009129 2 N s
41 -1.005481 2 N s 130 0.960353 6 N py
250 0.872117 11 N s 99 0.827322 5 C py
Vector 200 Occ=0.000000D+00 E= 3.083518D+00
MO Center= 5.0D-01, 4.1D-01, -9.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.867841 7 N s 250 -2.075689 11 N s
101 1.973475 5 C s 157 -1.702719 7 N py
206 -1.575537 9 C d -1 194 -1.557482 9 C py
132 -1.437655 6 N s 161 -1.319771 7 N py
198 -1.183077 9 C py 174 1.094537 8 H s
Vector 201 Occ=0.000000D+00 E= 3.119236D+00
MO Center= 4.4D-01, 1.0D-02, -7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.041625 9 C s 128 2.829364 6 N s
132 2.765461 6 N s 37 -2.291244 2 N s
103 -2.213318 5 C py 265 2.206912 12 H s
248 2.005109 11 N py 159 -1.852026 7 N s
99 -1.795048 5 C py 250 1.478012 11 N s
Vector 202 Occ=0.000000D+00 E= 3.133972D+00
MO Center= 1.9D-01, 7.0D-02, -3.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.470731 5 C s 159 -3.467204 7 N s
192 -3.316383 9 C s 249 -3.201855 11 N pz
104 -2.344163 5 C pz 132 2.280163 6 N s
41 -2.174230 2 N s 196 1.813955 9 C s
246 -1.798798 11 N s 247 1.760117 11 N px
Vector 203 Occ=0.000000D+00 E= 3.183296D+00
MO Center= 2.0D-03, 1.6D+00, -6.5D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.889138 7 N px 148 -0.733536 7 N px
159 -0.712502 7 N s 154 0.587126 7 N pz
132 0.568278 6 N s 14 -0.520331 1 O s
177 0.499045 8 H px 125 0.486870 6 N px
129 -0.473296 6 N px 250 0.469543 11 N s
Vector 204 Occ=0.000000D+00 E= 3.224653D+00
MO Center= -1.7D-03, 7.2D-02, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.224490 11 N s 250 3.081943 11 N s
248 2.707457 11 N py 101 -2.660703 5 C s
104 2.551871 5 C pz 37 -2.362589 2 N s
265 2.124082 12 H s 159 -2.039343 7 N s
40 1.876106 2 N pz 132 1.871639 6 N s
Vector 205 Occ=0.000000D+00 E= 3.234992D+00
MO Center= -1.1D-02, 5.2D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.046691 2 N s 250 -4.155219 11 N s
132 -3.859839 6 N s 248 -3.866737 11 N py
155 -2.675757 7 N s 196 -2.542113 9 C s
37 -2.425966 2 N s 161 -2.360395 7 N py
105 2.287734 5 C s 265 -2.274978 12 H s
Vector 206 Occ=0.000000D+00 E= 3.302551D+00
MO Center= 4.0D-01, 1.5D-01, -7.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.435917 11 N s 219 -3.952898 10 O s
37 -3.522257 2 N s 195 -2.973810 9 C pz
248 2.887836 11 N py 191 -2.547338 9 C pz
104 2.012502 5 C pz 100 1.766805 5 C pz
155 1.688322 7 N s 194 1.576371 9 C py
Vector 207 Occ=0.000000D+00 E= 3.332808D+00
MO Center= 6.8D-01, -6.0D-01, -8.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.776287 11 N px 268 0.688795 12 H px
239 -0.639864 11 N px 246 0.627240 11 N s
38 -0.621454 2 N px 41 -0.604285 2 N s
248 0.567697 11 N py 250 0.548403 11 N s
132 0.495020 6 N s 245 0.495475 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.398486D+00
MO Center= -4.8D-01, -7.3D-01, 1.0D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.826160 2 N s 14 -1.217506 1 O s
38 1.179295 2 N px 34 -1.007630 2 N px
43 -0.947771 2 N py 132 0.919685 6 N s
101 -0.899508 5 C s 246 0.865990 11 N s
159 -0.829114 7 N s 36 -0.791003 2 N pz
Vector 209 Occ=0.000000D+00 E= 3.425645D+00
MO Center= -4.7D-01, -1.8D-01, 7.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 3.630565 2 N s 159 -2.553754 7 N s
246 2.561485 11 N s 132 2.195764 6 N s
101 -2.000052 5 C s 195 -1.099987 9 C pz
223 -1.103372 10 O s 135 -1.047229 6 N pz
250 0.886946 11 N s 68 -0.878965 3 O s
Vector 210 Occ=0.000000D+00 E= 3.433192D+00
MO Center= -3.1D-01, 5.2D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.381534 2 N s 246 1.534282 11 N s
159 -1.324545 7 N s 132 1.181679 6 N s
101 -1.101185 5 C s 108 -0.853552 5 C pz
68 -0.790509 3 O s 196 -0.777256 9 C s
125 0.771322 6 N px 14 -0.709723 1 O s
Vector 211 Occ=0.000000D+00 E= 3.466758D+00
MO Center= -6.3D-01, -5.4D-01, 1.6D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.756133 7 N s 132 -3.020184 6 N s
135 1.937847 6 N pz 101 1.732831 5 C s
134 -1.417434 6 N py 39 -1.403705 2 N py
43 -1.115472 2 N py 252 1.102221 11 N py
246 1.066159 11 N s 265 -1.053616 12 H s
Vector 212 Occ=0.000000D+00 E= 3.500733D+00
MO Center= 9.1D-02, 2.9D-01, -2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.091399 6 N s 159 -4.200914 7 N s
192 1.682721 9 C s 175 -1.510882 8 H s
161 1.488198 7 N py 162 -1.481769 7 N pz
219 -1.291261 10 O s 266 1.276325 12 H s
196 1.177300 9 C s 135 -1.116402 6 N pz
Vector 213 Occ=0.000000D+00 E= 3.537558D+00
MO Center= -6.8D-01, -5.4D-01, 1.7D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.607982 7 N s 41 -1.241290 2 N s
132 -1.060830 6 N s 250 -0.953281 11 N s
86 -0.866593 4 H px 266 0.865615 12 H s
44 -0.859272 2 N pz 104 0.826377 5 C pz
37 -0.773879 2 N s 249 0.766186 11 N pz
Vector 214 Occ=0.000000D+00 E= 3.565030D+00
MO Center= -2.1D-02, -2.6D-01, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.703016 7 N s 132 -3.214605 6 N s
192 -1.419854 9 C s 249 1.316442 11 N pz
104 1.281947 5 C pz 266 1.225433 12 H s
247 -1.185093 11 N px 68 -1.115201 3 O s
219 1.053546 10 O s 135 0.995405 6 N pz
Vector 215 Occ=0.000000D+00 E= 3.575530D+00
MO Center= -1.1D-01, 2.2D-01, 5.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.068307 6 N s 159 -1.976648 7 N s
249 -1.012550 11 N pz 192 1.004947 9 C s
156 0.715304 7 N px 68 0.709042 3 O s
152 -0.707936 7 N px 246 -0.703668 11 N s
102 0.674189 5 C px 219 -0.655631 10 O s
Vector 216 Occ=0.000000D+00 E= 3.629542D+00
MO Center= 6.5D-01, -3.9D-01, -9.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.096467 11 N px 249 0.849881 11 N pz
243 -0.832475 11 N px 268 0.723549 12 H px
239 0.639978 11 N px 159 0.622423 7 N s
132 -0.609472 6 N s 102 -0.541082 5 C px
271 -0.530666 12 H px 245 -0.515058 11 N pz
Vector 217 Occ=0.000000D+00 E= 3.635364D+00
MO Center= -3.1D-01, -3.9D-01, 5.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.845123 2 N s 132 3.209974 6 N s
159 -3.008409 7 N s 101 -2.860834 5 C s
105 -2.670067 5 C s 155 2.381948 7 N s
41 2.201024 2 N s 196 2.140305 9 C s
104 -1.995344 5 C pz 192 1.955636 9 C s
Vector 218 Occ=0.000000D+00 E= 3.700503D+00
MO Center= 5.2D-03, -7.1D-02, 6.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.023590 5 C s 37 -2.730016 2 N s
159 2.532218 7 N s 155 -2.267593 7 N s
192 2.095420 9 C s 266 -1.754048 12 H s
105 1.702843 5 C s 104 1.652725 5 C pz
115 -1.587898 5 C d -1 248 -1.590764 11 N py
Vector 219 Occ=0.000000D+00 E= 3.719705D+00
MO Center= -3.9D-01, -1.6D+00, 1.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.735070 7 N s 101 1.671843 5 C s
276 -1.654129 13 H s 14 1.368785 1 O s
246 -1.334021 11 N s 159 1.257178 7 N s
266 -1.234126 12 H s 41 -1.166875 2 N s
128 1.070660 6 N s 132 -1.016820 6 N s
Vector 220 Occ=0.000000D+00 E= 3.730540D+00
MO Center= -3.5D-01, 4.8D-01, 5.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.715941 2 N s 246 -2.352389 11 N s
192 2.082823 9 C s 159 -1.811455 7 N s
196 1.762225 9 C s 105 -1.620934 5 C s
104 -1.541239 5 C pz 14 -1.411604 1 O s
84 1.208765 4 H s 101 -1.185749 5 C s
Vector 221 Occ=0.000000D+00 E= 3.743748D+00
MO Center= -5.6D-01, -6.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 -2.589925 11 N s 155 -2.520424 7 N s
132 2.498462 6 N s 192 2.332475 9 C s
159 -1.936961 7 N s 128 1.829025 6 N s
84 -1.698082 4 H s 103 -1.478242 5 C py
101 1.452775 5 C s 104 -1.374346 5 C pz
Vector 222 Occ=0.000000D+00 E= 3.834966D+00
MO Center= 4.9D-01, 4.2D-01, -9.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.678205 9 C s 248 -2.809967 11 N py
246 -2.688688 11 N s 101 2.555671 5 C s
159 -2.101312 7 N s 196 1.964242 9 C s
132 1.951476 6 N s 157 1.863641 7 N py
128 -1.814352 6 N s 252 -1.729449 11 N py
Vector 223 Occ=0.000000D+00 E= 3.849375D+00
MO Center= 3.3D-01, -1.0D-01, -4.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.611819 7 N s 132 5.317754 6 N s
101 -4.492283 5 C s 105 -2.749636 5 C s
249 2.738659 11 N pz 250 2.228003 11 N s
196 2.038726 9 C s 246 1.968740 11 N s
158 -1.861418 7 N pz 135 -1.812133 6 N pz
Vector 224 Occ=0.000000D+00 E= 3.916395D+00
MO Center= -4.3D-01, -4.0D-01, 8.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.017210 6 N s 159 -4.277576 7 N s
246 -2.173098 11 N s 250 -2.006455 11 N s
192 1.715340 9 C s 196 1.661643 9 C s
128 1.637419 6 N s 10 -1.528357 1 O s
35 -1.450624 2 N py 155 -1.451004 7 N s
Vector 225 Occ=0.000000D+00 E= 4.088356D+00
MO Center= -2.8D-01, 5.2D-03, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.257514 6 N s 101 -2.568587 5 C s
159 2.220848 7 N s 155 -2.171738 7 N s
132 -1.444742 6 N s 158 -1.427584 7 N pz
246 -1.308813 11 N s 103 -1.271195 5 C py
41 1.244169 2 N s 131 -1.182973 6 N pz
Vector 226 Occ=0.000000D+00 E= 4.262632D+00
MO Center= -3.3D-01, 1.9D-01, 4.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.746664 6 N s 159 5.016050 7 N s
155 -4.120919 7 N s 132 -3.919252 6 N s
37 -2.268661 2 N s 158 -2.024142 7 N pz
131 -1.671899 6 N pz 192 1.565254 9 C s
99 -1.499515 5 C py 41 1.395091 2 N s
Vector 227 Occ=0.000000D+00 E= 4.315898D+00
MO Center= -5.0D-02, 1.4D+00, -5.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.484622 6 N s 155 1.411438 7 N s
159 -1.395460 7 N s 128 -1.307794 6 N s
192 -1.177931 9 C s 196 1.075481 9 C s
105 -1.008934 5 C s 219 0.819206 10 O s
165 -0.658166 7 N d 0 174 -0.612215 8 H s
Vector 228 Occ=0.000000D+00 E= 4.322754D+00
MO Center= 2.7D-01, 1.2D+00, -8.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.226050 6 N s 159 -2.768621 7 N s
192 -2.307582 9 C s 196 2.059297 9 C s
105 -2.031595 5 C s 155 2.007601 7 N s
219 1.838592 10 O s 174 -1.450499 8 H s
128 -1.245482 6 N s 246 1.156869 11 N s
Vector 229 Occ=0.000000D+00 E= 4.362978D+00
MO Center= -1.3D-01, 4.3D-01, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.767759 5 C s 37 -4.451692 2 N s
155 2.270179 7 N s 159 -2.102990 7 N s
103 -1.869075 5 C py 128 -1.642513 6 N s
40 1.470623 2 N pz 246 -1.459558 11 N s
158 1.405710 7 N pz 131 1.160146 6 N pz
Vector 230 Occ=0.000000D+00 E= 4.412875D+00
MO Center= -2.7D-01, 9.8D-01, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.560254 6 N d -2 163 0.452671 7 N d -2
140 -0.426188 6 N d 2 137 0.423102 6 N d -1
42 0.395037 2 N px 141 -0.390040 6 N d -2
10 0.348037 1 O s 275 -0.333625 13 H s
47 0.325120 2 N d 0 101 0.294198 5 C s
Vector 231 Occ=0.000000D+00 E= 4.459331D+00
MO Center= 8.2D-02, -3.2D-01, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.584478 11 N d 0 43 0.580974 2 N py
102 0.564102 5 C px 67 0.544548 3 O pz
39 0.517695 2 N py 14 0.494751 1 O s
54 0.484859 2 N d 2 10 0.480231 1 O s
49 -0.478996 2 N d 2 38 -0.444390 2 N px
Vector 232 Occ=0.000000D+00 E= 4.484269D+00
MO Center= -2.1D-01, 1.1D-01, 2.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.664480 5 C s 41 0.651257 2 N s
45 0.552640 2 N d -2 50 -0.519261 2 N d -2
64 0.500230 3 O s 159 -0.369306 7 N s
46 0.361316 2 N d -1 40 -0.353472 2 N pz
136 0.326973 6 N d -2 103 0.319845 5 C py
Vector 233 Occ=0.000000D+00 E= 4.526804D+00
MO Center= -1.5D-01, 3.0D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.980573 5 C s 128 -4.786490 6 N s
103 1.827103 5 C py 155 1.810857 7 N s
246 -1.455802 11 N s 252 -1.240767 11 N py
130 1.089952 6 N py 37 -0.983339 2 N s
196 0.969425 9 C s 131 0.952856 6 N pz
Vector 234 Occ=0.000000D+00 E= 4.543218D+00
MO Center= -7.9D-02, 3.1D-01, 3.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.476919 5 C s 128 -1.117170 6 N s
41 -0.570595 2 N s 246 -0.566379 11 N s
129 -0.549240 6 N px 138 -0.489935 6 N d 0
47 0.484986 2 N d 0 170 0.477536 7 N d 0
10 0.470184 1 O s 158 0.472502 7 N pz
Vector 235 Occ=0.000000D+00 E= 4.573154D+00
MO Center= -9.8D-02, -9.0D-01, 6.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.976745 5 C s 37 -2.109799 2 N s
246 -2.050354 11 N s 128 -2.000023 6 N s
105 1.645041 5 C s 14 -1.268776 1 O s
9 -1.071805 1 O pz 192 1.008106 9 C s
43 -0.999315 2 N py 250 -0.993124 11 N s
Vector 236 Occ=0.000000D+00 E= 4.576591D+00
MO Center= -6.0D-02, 6.0D-01, -1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.379893 5 C s 105 1.333184 5 C s
41 1.246786 2 N s 196 -1.189082 9 C s
68 -1.110435 3 O s 128 -1.088437 6 N s
37 -1.020956 2 N s 108 -0.913685 5 C pz
42 -0.797135 2 N px 44 0.771705 2 N pz
Vector 237 Occ=0.000000D+00 E= 4.605636D+00
MO Center= -6.2D-01, -3.6D-01, 9.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.424315 5 C s 128 -2.838896 6 N s
105 2.560701 5 C s 196 -2.241810 9 C s
155 2.225810 7 N s 68 -1.720282 3 O s
159 -1.666044 7 N s 108 -1.433613 5 C pz
37 -1.410013 2 N s 42 -1.370573 2 N px
Vector 238 Occ=0.000000D+00 E= 4.624874D+00
MO Center= 3.3D-01, 4.9D-01, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.383457 6 N s 159 -2.936987 7 N s
155 2.667866 7 N s 246 -2.191575 11 N s
130 -1.588329 6 N py 134 1.527712 6 N py
135 -1.427646 6 N pz 131 1.346955 6 N pz
195 -1.258935 9 C pz 158 1.238748 7 N pz
Vector 239 Occ=0.000000D+00 E= 4.651074D+00
MO Center= 7.8D-01, 3.6D-01, -1.4D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.964819 10 O px 212 -0.773256 10 O px
101 -0.693740 5 C s 220 -0.694006 10 O px
218 0.580393 10 O pz 214 -0.467811 10 O pz
43 0.443983 2 N py 222 -0.429901 10 O pz
52 0.408023 2 N d 0 224 0.398766 10 O px
Vector 240 Occ=0.000000D+00 E= 4.676244D+00
MO Center= 3.3D-02, -1.2D-01, -5.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.631828 11 N s 101 -0.565451 5 C s
105 -0.547286 5 C s 108 0.538349 5 C pz
250 0.536786 11 N s 52 0.518113 2 N d 0
196 0.520318 9 C s 141 -0.510089 6 N d -2
114 -0.495355 5 C d -2 192 -0.485672 9 C s
Vector 241 Occ=0.000000D+00 E= 4.691267D+00
MO Center= -2.9D-01, 1.1D+00, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.195620 6 N s 159 -5.152436 7 N s
155 -2.073160 7 N s 37 -2.041384 2 N s
192 1.942555 9 C s 103 -1.583093 5 C py
130 -1.571996 6 N py 128 1.499874 6 N s
195 1.355933 9 C pz 162 -1.286817 7 N pz
Vector 242 Occ=0.000000D+00 E= 4.735330D+00
MO Center= 6.3D-01, 1.1D-01, -1.1D+00, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.006735 5 C s 216 0.777288 10 O px
105 0.646056 5 C s 37 -0.610127 2 N s
212 -0.607031 10 O px 132 -0.527333 6 N s
116 -0.520634 5 C d 0 259 -0.517354 11 N d -2
263 0.494056 11 N d 2 128 -0.482814 6 N s
Vector 243 Occ=0.000000D+00 E= 4.770113D+00
MO Center= -4.2D-01, -6.0D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.136790 5 C s 105 1.321358 5 C s
246 -1.209563 11 N s 41 -1.061241 2 N s
159 1.007104 7 N s 132 -0.897852 6 N s
104 -0.852849 5 C pz 250 -0.719457 11 N s
44 0.685876 2 N pz 61 -0.623028 3 O px
Vector 244 Occ=0.000000D+00 E= 4.807146D+00
MO Center= 1.6D-01, 1.1D+00, -7.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.575211 7 N s 132 2.536250 6 N s
105 -2.247965 5 C s 128 -2.001775 6 N s
159 -1.942962 7 N s 192 -1.833403 9 C s
104 -1.439727 5 C pz 196 1.357031 9 C s
195 -1.272383 9 C pz 37 1.258551 2 N s
Vector 245 Occ=0.000000D+00 E= 4.830270D+00
MO Center= 4.2D-01, -1.9D-01, -6.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.677229 5 C s 41 -2.273912 2 N s
37 -1.948607 2 N s 128 -1.724407 6 N s
132 1.641828 6 N s 104 1.471216 5 C pz
40 1.316293 2 N pz 103 -1.147192 5 C py
155 1.146699 7 N s 260 1.028622 11 N d -1
Vector 246 Occ=0.000000D+00 E= 4.882382D+00
MO Center= 6.2D-01, -3.4D-01, -8.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.208421 5 C s 246 -1.538687 11 N s
41 -1.316733 2 N s 248 1.168093 11 N py
266 1.122323 12 H s 261 -0.984518 11 N d 0
196 0.952772 9 C s 37 -0.937255 2 N s
262 -0.865882 11 N d 1 249 -0.825439 11 N pz
Vector 247 Occ=0.000000D+00 E= 4.945314D+00
MO Center= -3.4D-01, 4.5D-01, 3.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.002794 2 N s 159 -1.859595 7 N s
128 -1.843558 6 N s 132 1.824698 6 N s
10 1.267546 1 O s 131 1.149000 6 N pz
104 -1.040673 5 C pz 39 0.954205 2 N py
103 0.943440 5 C py 100 -0.828704 5 C pz
Vector 248 Occ=0.000000D+00 E= 4.992651D+00
MO Center= -2.5D-01, 5.4D-01, 1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.545007 6 N s 159 -3.478429 7 N s
155 2.119021 7 N s 246 2.098724 11 N s
158 1.926302 7 N pz 131 1.813732 6 N pz
130 -1.531297 6 N py 101 -1.511706 5 C s
128 -1.409725 6 N s 64 -1.303253 3 O s
Vector 249 Occ=0.000000D+00 E= 4.997179D+00
MO Center= -2.4D-01, -8.6D-01, 7.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.604483 6 N s 159 -1.153470 7 N s
10 -1.108353 1 O s 132 1.071957 6 N s
103 -0.983409 5 C py 118 0.969899 5 C d 2
155 -0.956160 7 N s 260 -0.958863 11 N d -1
249 -0.946197 11 N pz 130 -0.918881 6 N py
Vector 250 Occ=0.000000D+00 E= 5.085562D+00
MO Center= 6.8D-02, 2.8D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.453214 5 C pz 265 2.261373 12 H s
155 -2.183027 7 N s 250 2.100720 11 N s
41 -2.057484 2 N s 37 -1.939217 2 N s
248 1.669526 11 N py 105 -1.642091 5 C s
108 1.443664 5 C pz 246 1.443687 11 N s
Vector 251 Occ=0.000000D+00 E= 5.137865D+00
MO Center= 4.7D-01, 4.9D-01, -9.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.477087 7 N s 132 -2.537589 6 N s
194 -1.709005 9 C py 157 -1.695298 7 N py
174 1.610360 8 H s 37 -1.467391 2 N s
206 -1.319790 9 C d -1 250 -1.273541 11 N s
245 1.264109 11 N pz 161 -1.241588 7 N py
Vector 252 Occ=0.000000D+00 E= 5.212655D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.047123 3 O s 159 1.859700 7 N s
132 -1.682221 6 N s 68 -1.641253 3 O s
100 -1.114121 5 C pz 36 -1.083174 2 N pz
83 -1.019499 4 H s 61 0.898797 3 O px
265 -0.868998 12 H s 115 0.855344 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.329478D+00
MO Center= -1.1D-02, -2.9D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.933634 9 C s 14 1.770276 1 O s
155 -1.635626 7 N s 10 -1.581846 1 O s
68 -1.583386 3 O s 101 1.115685 5 C s
174 1.112234 8 H s 196 1.051514 9 C s
64 1.045986 3 O s 37 -1.034698 2 N s
Vector 254 Occ=0.000000D+00 E= 5.420462D+00
MO Center= 9.5D-02, 4.1D-01, -3.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.911242 7 N s 265 2.771143 12 H s
174 -2.548295 8 H s 128 -2.430354 6 N s
250 2.410801 11 N s 249 1.541287 11 N pz
248 1.518625 11 N py 14 1.432465 1 O s
172 -1.437478 7 N d 2 103 1.413890 5 C py
Vector 255 Occ=0.000000D+00 E= 5.559678D+00
MO Center= 2.3D-01, -4.6D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.114591 7 N s 132 4.652890 6 N s
246 -4.672713 11 N s 68 2.233680 3 O s
196 1.754564 9 C s 161 1.704236 7 N py
192 1.607593 9 C s 14 -1.472704 1 O s
128 1.400925 6 N s 64 -1.311982 3 O s
Vector 256 Occ=0.000000D+00 E= 5.597442D+00
MO Center= -2.2D-01, 8.0D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.093738 6 N s 246 -1.744998 11 N s
103 -1.493912 5 C py 159 -1.473744 7 N s
154 -1.067968 7 N pz 132 1.001589 6 N s
127 -0.987598 6 N pz 153 0.991438 7 N py
14 -0.979535 1 O s 130 -0.960232 6 N py
Vector 257 Occ=0.000000D+00 E= 5.768015D+00
MO Center= 6.3D-01, 2.3D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.316679 7 N s 132 5.182252 6 N s
219 -4.936223 10 O s 192 3.762928 9 C s
196 3.033025 9 C s 41 -2.257963 2 N s
105 -2.255358 5 C s 191 -2.214007 9 C pz
195 -1.927410 9 C pz 218 -1.693400 10 O pz
Vector 258 Occ=0.000000D+00 E= 5.823349D+00
MO Center= -7.9D-01, -8.1D-01, 1.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.461842 3 O pz 159 -1.430622 7 N s
132 1.339217 6 N s 219 1.222231 10 O s
68 1.209270 3 O s 34 -1.079992 2 N px
41 -1.031131 2 N s 36 0.935221 2 N pz
8 0.910851 1 O py 59 -0.860448 3 O pz
Vector 259 Occ=0.000000D+00 E= 5.858502D+00
MO Center= 2.3D-01, -4.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.613448 10 O s 192 -2.477866 9 C s
159 2.454217 7 N s 104 2.254674 5 C pz
132 -2.133227 6 N s 105 2.010300 5 C s
196 -1.899789 9 C s 37 -1.809929 2 N s
191 1.802964 9 C pz 246 1.694378 11 N s
Vector 260 Occ=0.000000D+00 E= 6.411030D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.854330 10 O d -2 228 0.561459 10 O d -1
231 -0.473059 10 O d 2 232 -0.456432 10 O d -2
233 -0.300135 10 O d -1 236 0.253384 10 O d 2
205 0.221169 9 C d -2 206 0.142633 9 C d -1
247 0.122179 11 N px 230 0.120754 10 O d 1
Vector 261 Occ=0.000000D+00 E= 6.454513D+00
MO Center= -9.1D-01, -9.8D-01, 1.7D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.829925 7 N s 10 0.700296 1 O s
40 0.692863 2 N pz 39 0.685194 2 N py
103 -0.670622 5 C py 72 0.602573 3 O d -2
38 -0.567641 2 N px 128 0.565784 6 N s
73 0.537713 3 O d -1 37 -0.512589 2 N s
Vector 262 Occ=0.000000D+00 E= 6.467452D+00
MO Center= 8.4D-01, 7.5D-02, -1.4D+00, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.379036 9 C s 159 -1.265295 7 N s
101 1.223495 5 C s 132 1.102202 6 N s
41 -1.032159 2 N s 155 1.017170 7 N s
195 -0.999913 9 C pz 219 -0.968474 10 O s
105 -0.826298 5 C s 128 -0.795334 6 N s
Vector 263 Occ=0.000000D+00 E= 6.478382D+00
MO Center= 2.0D-01, -1.1D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.118314 5 C s 105 1.736479 5 C s
246 -1.390122 11 N s 196 -1.185398 9 C s
37 -1.166880 2 N s 195 1.132473 9 C pz
219 1.058054 10 O s 155 -0.777363 7 N s
250 -0.779435 11 N s 41 -0.754691 2 N s
Vector 264 Occ=0.000000D+00 E= 6.505975D+00
MO Center= -6.0D-01, -1.4D+00, 1.5D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.048327 11 N s 41 -0.849136 2 N s
155 0.761210 7 N s 19 0.731403 1 O d -1
159 -0.731726 7 N s 73 -0.704523 3 O d -1
10 -0.642559 1 O s 128 -0.599682 6 N s
246 0.539127 11 N s 108 0.527749 5 C pz
Vector 265 Occ=0.000000D+00 E= 6.524464D+00
MO Center= -8.2D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.896890 5 C s 37 1.741742 2 N s
41 1.294176 2 N s 105 -1.181049 5 C s
196 0.781105 9 C s 39 0.762586 2 N py
104 -0.683890 5 C pz 132 0.668495 6 N s
14 -0.661313 1 O s 76 0.653351 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.627191D+00
MO Center= -1.2D+00, -7.6D-01, 1.9D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.592202 3 O s 159 -1.125289 7 N s
128 -0.997841 6 N s 65 0.968456 3 O px
68 0.967149 3 O s 246 0.884970 11 N s
103 0.837348 5 C py 40 -0.745023 2 N pz
83 -0.732436 4 H s 72 0.726908 3 O d -2
Vector 267 Occ=0.000000D+00 E= 6.676665D+00
MO Center= 1.3D+00, 7.3D-01, -2.4D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.858301 10 O d 0 234 -0.661184 10 O d 0
230 -0.539168 10 O d 1 220 -0.494375 10 O px
10 0.478849 1 O s 207 -0.476343 9 C d 0
231 -0.426344 10 O d 2 235 0.414834 10 O d 1
159 -0.404239 7 N s 14 0.334094 1 O s
Vector 268 Occ=0.000000D+00 E= 6.690772D+00
MO Center= -4.7D-01, -1.4D+00, 1.3D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.783419 7 N s 10 1.715090 1 O s
41 1.455483 2 N s 39 1.365994 2 N py
14 1.172156 1 O s 101 -1.175783 5 C s
104 -1.116788 5 C pz 132 1.088873 6 N s
40 -1.077265 2 N pz 11 -1.065007 1 O px
Vector 269 Occ=0.000000D+00 E= 6.765260D+00
MO Center= -1.2D+00, -6.9D-01, 1.9D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.746727 3 O s 68 2.713730 3 O s
39 -1.639289 2 N py 159 -1.642452 7 N s
37 -1.554410 2 N s 14 -1.517031 1 O s
38 1.406667 2 N px 10 -1.236555 1 O s
65 1.234660 3 O px 83 -1.157595 4 H s
Vector 270 Occ=0.000000D+00 E= 6.777326D+00
MO Center= -2.5D-01, -1.9D+00, 1.4D+00, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.214962 2 N s 10 -2.235527 1 O s
14 -1.904199 1 O s 43 -1.078312 2 N py
192 1.054268 9 C s 196 0.994472 9 C s
132 0.930635 6 N s 103 0.852729 5 C py
12 -0.836914 1 O py 275 0.824170 13 H s
Vector 271 Occ=0.000000D+00 E= 6.853213D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.533238 9 C s 219 -2.562806 10 O s
132 2.308116 6 N s 159 -2.135539 7 N s
223 -1.696673 10 O s 222 -1.511418 10 O pz
196 1.196191 9 C s 250 -1.092968 11 N s
246 -1.052324 11 N s 230 0.884583 10 O d 1
Vector 272 Occ=0.000000D+00 E= 6.898261D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.299145 9 C d -1 221 1.067082 10 O py
228 -0.964273 10 O d -1 233 0.941952 10 O d -1
246 0.831645 11 N s 248 0.826153 11 N py
205 -0.630575 9 C d -2 192 -0.619574 9 C s
157 0.518188 7 N py 155 -0.505737 7 N s
Vector 273 Occ=0.000000D+00 E= 6.990343D+00
MO Center= -4.3D-01, -1.7D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.481691 1 O s 68 -2.411727 3 O s
275 1.723128 13 H s 12 1.646864 1 O py
43 1.616105 2 N py 39 1.257714 2 N py
67 1.252051 3 O pz 159 1.196520 7 N s
38 -1.173947 2 N px 132 -1.102476 6 N s
Vector 274 Occ=0.000000D+00 E= 7.033545D+00
MO Center= -1.0D+00, -9.4D-01, 1.8D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.833381 2 N s 83 -1.659710 4 H s
67 1.553313 3 O pz 159 1.515184 7 N s
132 -1.191382 6 N s 68 -1.066632 3 O s
12 -0.961452 1 O py 64 0.834334 3 O s
275 -0.826510 13 H s 80 -0.764672 3 O d 1
Vector 275 Occ=0.000000D+00 E= 2.352834D+01
MO Center= 9.1D-02, 1.3D-02, -1.5D-01, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 2.034580 5 C s 92 -1.838686 5 C s
101 -1.691784 5 C s 246 1.273774 11 N s
192 -1.184752 9 C s 37 1.050532 2 N s
184 0.980957 9 C s 183 -0.886589 9 C s
97 -0.874031 5 C s 219 0.861197 10 O s
Vector 276 Occ=0.000000D+00 E= 2.372779D+01
MO Center= 6.8D-01, 5.1D-01, -1.3D+00, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.055283 9 C s 183 -1.842687 9 C s
219 1.746796 10 O s 192 -1.243506 9 C s
196 1.104449 9 C s 188 -1.067813 9 C s
105 -1.019613 5 C s 93 -0.991796 5 C s
195 0.940708 9 C pz 92 0.888836 5 C s
Vector 277 Occ=0.000000D+00 E= 3.498765D+01
MO Center= -2.0D-01, 6.3D-01, 7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.424841 5 C s 147 -1.385234 7 N s
146 1.303353 7 N s 29 -1.287451 2 N s
28 1.208744 2 N s 120 -1.156310 6 N s
119 1.088513 6 N s 128 -0.891698 6 N s
250 -0.857324 11 N s 192 0.803282 9 C s
Vector 278 Occ=0.000000D+00 E= 3.517124D+01
MO Center= -2.5D-01, 1.6D-01, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.721032 2 N s 28 1.606801 2 N s
147 1.393055 7 N s 146 -1.303514 7 N s
192 -0.625905 9 C s 250 0.627963 11 N s
104 0.555760 5 C pz 41 -0.537707 2 N s
33 0.504310 2 N s 37 -0.481798 2 N s
Vector 279 Occ=0.000000D+00 E= 3.520604D+01
MO Center= 3.2D-02, 4.9D-01, -2.4D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.377106 6 N s 238 -1.353291 11 N s
119 1.288159 6 N s 237 1.267815 11 N s
147 0.973696 7 N s 146 -0.910347 7 N s
128 -0.869278 6 N s 29 0.779200 2 N s
103 0.766119 5 C py 28 -0.726724 2 N s
Vector 280 Occ=0.000000D+00 E= 3.528692D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.717270 11 N s 237 1.604839 11 N s
120 1.356730 6 N s 119 -1.265995 6 N s
246 -1.028597 11 N s 128 0.893932 6 N s
147 -0.674074 7 N s 195 0.641537 9 C pz
146 0.628718 7 N s 105 0.621622 5 C s
Vector 281 Occ=0.000000D+00 E= 4.953008D+01
MO Center= -6.2D-01, -1.4D+00, 1.6D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.207188 2 N s 2 1.796666 1 O s
1 -1.718632 1 O s 56 1.509417 3 O s
55 -1.444116 3 O s 14 -1.095969 1 O s
68 -0.836409 3 O s 10 0.695503 1 O s
64 0.537890 3 O s 108 -0.539095 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.956599D+01
MO Center= -8.3D-01, -1.1D+00, 1.7D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.784616 3 O s 55 1.705901 3 O s
2 1.515182 1 O s 1 -1.448096 1 O s
68 1.085936 3 O s 14 -0.888060 1 O s
64 -0.781687 3 O s 10 0.673418 1 O s
132 0.657897 6 N s 43 -0.641824 2 N py
Vector 283 Occ=0.000000D+00 E= 4.967003D+01
MO Center= 1.4D+00, 8.5D-01, -2.6D+00, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.339440 10 O s 210 2.234855 10 O s
195 -0.744280 9 C pz 219 -0.702912 10 O s
128 -0.533084 6 N s 223 -0.444008 10 O s
215 0.423700 10 O s 155 0.406793 7 N s
193 0.402189 9 C px 105 -0.393251 5 C s
center of mass
--------------
x = 0.06119528 y = -0.01720645 z = -0.13221790
moments of inertia (a.u.)
------------------
1722.552732782591 -130.228730821901 531.915541281697
-130.228730821901 1365.385428304007 504.513439647949
531.915541281697 504.513439647949 982.539348519154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.425824 -1.842123 -1.842123 3.258422
1 0 1 0 -0.496240 1.246053 1.246053 -2.988347
1 0 0 1 1.116602 3.798982 3.798982 -6.481362
2 2 0 0 -31.014719 -96.322924 -96.322924 161.631130
2 1 1 0 3.022988 -32.085326 -32.085326 67.193639
2 1 0 1 -6.758598 134.800629 134.800629 -276.359856
2 0 2 0 -10.261994 -187.642155 -187.642155 365.022316
2 0 1 1 -11.508370 126.814254 126.814254 -265.136879
2 0 0 2 -14.771217 -283.311997 -283.311997 551.852778
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 4700.6 date: Wed Nov 29 19:23:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 4702.6
Time prior to 1st pass: 4702.6
Total DFT energy = -522.559412504245
One electron energy = -1615.555238074234
Coulomb energy = 688.938368976457
Exchange-Corr. energy = -65.099267385864
Nuclear repulsion energy = 469.156723979396
Numeric. integr. density = 65.999998253041
Total iterative time = 65.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.086244 -4.051911 2.360383 0.003830 0.000886 -0.001606
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 4788.3 date: Wed Nov 29 19:24:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 4790.3
Time prior to 1st pass: 4790.3
Total DFT energy = -522.559412210171
One electron energy = -1615.772659573084
Coulomb energy = 689.042002256987
Exchange-Corr. energy = -65.104420561314
Nuclear repulsion energy = 469.275665667240
Numeric. integr. density = 65.999998843900
Total iterative time = 66.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.106244 -4.051911 2.360383 -0.003881 -0.000929 0.001602
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 4877.2 date: Wed Nov 29 19:26:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 4879.1
Time prior to 1st pass: 4879.2
Total DFT energy = -522.559405564925
One electron energy = -1615.980058211731
Coulomb energy = 689.147366648334
Exchange-Corr. energy = -65.103478785818
Nuclear repulsion energy = 469.376764784291
Numeric. integr. density = 65.999997871666
Total iterative time = 39.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.041911 2.360383 0.000874 0.004968 -0.001267
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 4938.1 date: Wed Nov 29 19:27:23 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 4940.0
Time prior to 1st pass: 4940.0
Total DFT energy = -522.559405586604
One electron energy = -1615.349303481116
Coulomb energy = 688.833423286169
Exchange-Corr. energy = -65.100198830046
Nuclear repulsion energy = 469.056673438390
Numeric. integr. density = 65.999999124282
Total iterative time = 39.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.061911 2.360383 -0.000974 -0.004839 0.001224
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 5000.0 date: Wed Nov 29 19:28:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5001.9
Time prior to 1st pass: 5001.9
Total DFT energy = -522.559425064370
One electron energy = -1615.600031694849
Coulomb energy = 688.957393320417
Exchange-Corr. energy = -65.102271793724
Nuclear repulsion energy = 469.185485103786
Numeric. integr. density = 65.999998777865
Total iterative time = 39.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.370383 -0.001618 -0.001194 0.001152
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 5061.4 date: Wed Nov 29 19:29:26 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5063.3
Time prior to 1st pass: 5063.4
Total DFT energy = -522.559424775780
One electron energy = -1615.727240430412
Coulomb energy = 689.022467950784
Exchange-Corr. energy = -65.101380399325
Nuclear repulsion energy = 469.246728103173
Numeric. integr. density = 65.999998218075
Total iterative time = 38.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.350383 0.001606 0.001221 -0.001226
2 N -0.962770 -1.682750 2.254610 0.000000 0.000000 0.000000
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 5123.0 date: Wed Nov 29 19:30:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5124.9
Time prior to 1st pass: 5124.9
Total DFT energy = -522.559414494688
One electron energy = -1615.686416390697
Coulomb energy = 689.001037236448
Exchange-Corr. energy = -65.101897471346
Nuclear repulsion energy = 469.227862130906
Numeric. integr. density = 65.999998630475
Total iterative time = 66.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.001120 0.000728 0.000313
2 N -0.952770 -1.682750 2.254610 0.003461 -0.000317 -0.002790
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 5217.8 date: Wed Nov 29 19:32:03 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5219.8
Time prior to 1st pass: 5219.8
Total DFT energy = -522.559413631571
One electron energy = -1615.641431568416
Coulomb energy = 688.979386581415
Exchange-Corr. energy = -65.101792286431
Nuclear repulsion energy = 469.204423641862
Numeric. integr. density = 65.999998335103
Total iterative time = 66.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.001113 -0.000705 -0.000361
2 N -0.972770 -1.682750 2.254610 -0.003588 0.000423 0.002876
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 5312.8 date: Wed Nov 29 19:33:38 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5314.7
Time prior to 1st pass: 5314.8
Total DFT energy = -522.559397901903
One electron energy = -1615.712872692057
Coulomb energy = 689.013746934130
Exchange-Corr. energy = -65.101997326644
Nuclear repulsion energy = 469.241725182668
Numeric. integr. density = 65.999998946364
Total iterative time = 66.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000200 -0.002681 0.000482
2 N -0.962770 -1.672750 2.254610 -0.000397 0.006653 -0.002178
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 5407.4 date: Wed Nov 29 19:35:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5409.4
Time prior to 1st pass: 5409.4
Total DFT energy = -522.559398747515
One electron energy = -1615.616339629938
Coulomb energy = 688.967322516197
Exchange-Corr. energy = -65.101719168283
Nuclear repulsion energy = 469.191337534509
Numeric. integr. density = 65.999997983197
Total iterative time = 65.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000248 0.002799 -0.000543
2 N -0.962770 -1.692750 2.254610 0.000352 -0.006655 0.002205
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 5501.5 date: Wed Nov 29 19:36:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5503.4
Time prior to 1st pass: 5503.5
Total DFT energy = -522.559400332800
One electron energy = -1615.588728121904
Coulomb energy = 688.953433516814
Exchange-Corr. energy = -65.101394449536
Nuclear repulsion energy = 469.177288721826
Numeric. integr. density = 65.999997913437
Total iterative time = 65.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000447 0.000434 -0.000777
2 N -0.962770 -1.682750 2.264610 -0.002886 -0.002104 0.006273
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 5595.3 date: Wed Nov 29 19:38:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5597.3
Time prior to 1st pass: 5597.3
Total DFT energy = -522.559400355094
One electron energy = -1615.739790210608
Coulomb energy = 689.027298347433
Exchange-Corr. energy = -65.102312347915
Nuclear repulsion energy = 469.255403855995
Numeric. integr. density = 65.999999045217
Total iterative time = 65.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000450 -0.000421 0.000729
2 N -0.962770 -1.682750 2.244610 0.002776 0.002273 -0.006252
3 O -2.698451 -0.858945 3.883298 0.000000 0.000000 0.000000
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 5690.1 date: Wed Nov 29 19:39:55 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5692.0
Time prior to 1st pass: 5692.1
Total DFT energy = -522.559416677097
One electron energy = -1615.916703984381
Coulomb energy = 689.115024355209
Exchange-Corr. energy = -65.104755450268
Nuclear repulsion energy = 469.347018402342
Numeric. integr. density = 65.999998463092
Total iterative time = 65.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000143 0.000229 0.000094
2 N -0.962770 -1.682750 2.254610 -0.001604 0.000615 0.000772
3 O -2.688451 -0.858945 3.883298 0.002936 -0.001158 0.000147
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 5787.4 date: Wed Nov 29 19:41:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5789.4
Time prior to 1st pass: 5789.4
Total DFT energy = -522.559417905696
One electron energy = -1615.411668476008
Coulomb energy = 688.865471275532
Exchange-Corr. energy = -65.098915997191
Nuclear repulsion energy = 469.085695291972
Numeric. integr. density = 65.999998525215
Total iterative time = 64.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000139 -0.000216 -0.000142
2 N -0.962770 -1.682750 2.254610 0.001481 -0.000507 -0.000684
3 O -2.708451 -0.858945 3.883298 -0.002804 0.001069 -0.000255
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 5884.3 date: Wed Nov 29 19:43:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5886.2
Time prior to 1st pass: 5886.3
Total DFT energy = -522.559425083459
One electron energy = -1615.605066247299
Coulomb energy = 688.963318083599
Exchange-Corr. energy = -65.100986768357
Nuclear repulsion energy = 469.183309848597
Numeric. integr. density = 65.999998549684
Total iterative time = 38.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000367 -0.000168 -0.000354
2 N -0.962770 -1.682750 2.254610 0.000527 -0.000960 -0.000032
3 O -2.698451 -0.848945 3.883298 -0.001081 0.001108 -0.000077
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 5956.0 date: Wed Nov 29 19:44:21 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 5957.9
Time prior to 1st pass: 5958.0
Total DFT energy = -522.559424354718
One electron energy = -1615.722362545453
Coulomb energy = 689.016614406495
Exchange-Corr. energy = -65.102668026081
Nuclear repulsion energy = 469.248991810320
Numeric. integr. density = 65.999998401605
Total iterative time = 39.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000390 0.000205 0.000304
2 N -0.962770 -1.682750 2.254610 -0.000628 0.001031 0.000097
3 O -2.698451 -0.868945 3.883298 0.001216 -0.001164 -0.000042
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 6027.4 date: Wed Nov 29 19:45:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6029.4
Time prior to 1st pass: 6029.4
Total DFT energy = -522.559402103535
One electron energy = -1615.435319910666
Coulomb energy = 688.873340842918
Exchange-Corr. energy = -65.101762467133
Nuclear repulsion energy = 469.104339431345
Numeric. integr. density = 65.999999328048
Total iterative time = 66.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000051 -0.000170 0.000067
2 N -0.962770 -1.682750 2.254610 0.001108 -0.000148 -0.001913
3 O -2.698451 -0.858945 3.893298 0.000321 -0.000095 0.005956
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 6125.7 date: Wed Nov 29 19:47:10 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6127.6
Time prior to 1st pass: 6127.7
Total DFT energy = -522.559399828644
One electron energy = -1615.890720319231
Coulomb energy = 689.104863561902
Exchange-Corr. energy = -65.102229355321
Nuclear repulsion energy = 469.328686284006
Numeric. integr. density = 65.999997789402
Total iterative time = 39.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000057 0.000181 -0.000110
2 N -0.962770 -1.682750 2.254610 -0.001189 0.000207 0.001944
3 O -2.698451 -0.858945 3.873298 -0.000119 0.000013 -0.005864
4 H -2.045183 -1.033002 5.618375 0.000000 0.000000 0.000000
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 6197.4 date: Wed Nov 29 19:48:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6199.4
Time prior to 1st pass: 6199.4
Total DFT energy = -522.559426164260
One electron energy = -1615.659129636169
Coulomb energy = 688.987544145680
Exchange-Corr. energy = -65.101295849558
Nuclear repulsion energy = 469.213455175788
Numeric. integr. density = 65.999998368998
Total iterative time = 39.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000019 0.000044 -0.000044
2 N -0.962770 -1.682750 2.254610 -0.000034 -0.000049 0.000587
3 O -2.698451 -0.858945 3.883298 -0.000953 0.000299 -0.001846
4 H -2.035183 -1.033002 5.618375 0.001015 -0.000317 0.001211
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 6270.9 date: Wed Nov 29 19:49:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6272.9
Time prior to 1st pass: 6272.9
Total DFT energy = -522.559426096659
One electron energy = -1615.668887829984
Coulomb energy = 688.992689386502
Exchange-Corr. energy = -65.102352291317
Nuclear repulsion energy = 469.219124638140
Numeric. integr. density = 65.999998633184
Total iterative time = 39.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000006 -0.000018 -0.000008
2 N -0.962770 -1.682750 2.254610 -0.000068 0.000134 -0.000523
3 O -2.698451 -0.858945 3.883298 0.001073 -0.000372 0.001771
4 H -2.055183 -1.033002 5.618375 -0.001023 0.000318 -0.001236
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 6343.6 date: Wed Nov 29 19:50:48 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6345.6
Time prior to 1st pass: 6345.6
Total DFT energy = -522.559430510050
One electron energy = -1615.664697524060
Coulomb energy = 688.990212799243
Exchange-Corr. energy = -65.101912429158
Nuclear repulsion energy = 469.216966643925
Numeric. integr. density = 65.999998424154
Total iterative time = 39.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000015 0.000014 -0.000002
2 N -0.962770 -1.682750 2.254610 -0.000093 0.000022 -0.000182
3 O -2.698451 -0.858945 3.883298 0.000420 -0.000191 0.000447
4 H -2.045183 -1.023002 5.618375 -0.000324 0.000181 -0.000296
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 6415.3 date: Wed Nov 29 19:52:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6417.3
Time prior to 1st pass: 6417.3
Total DFT energy = -522.559430591197
One electron energy = -1615.663201711031
Coulomb energy = 688.989931684293
Exchange-Corr. energy = -65.101735718849
Nuclear repulsion energy = 469.215575154389
Numeric. integr. density = 65.999998537361
Total iterative time = 38.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000001 0.000017 -0.000050
2 N -0.962770 -1.682750 2.254610 -0.000005 0.000052 0.000240
3 O -2.698451 -0.858945 3.883298 -0.000294 0.000131 -0.000554
4 H -2.045183 -1.043002 5.618375 0.000313 -0.000188 0.000303
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 6487.4 date: Wed Nov 29 19:53:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6489.4
Time prior to 1st pass: 6489.9
Total DFT energy = -522.559411974009
One electron energy = -1615.607406318991
Coulomb energy = 688.966559099696
Exchange-Corr. energy = -65.099699378269
Nuclear repulsion energy = 469.181134623555
Numeric. integr. density = 65.999998114356
Total iterative time = 66.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000026 0.000009 -0.000000
2 N -0.962770 -1.682750 2.254610 0.000017 0.000074 -0.000307
3 O -2.698451 -0.858945 3.883298 -0.001169 0.000266 -0.003662
4 H -2.045183 -1.033002 5.628375 0.001202 -0.000292 0.003915
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 6587.8 date: Wed Nov 29 19:54:53 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6589.8
Time prior to 1st pass: 6589.8
Total DFT energy = -522.559411548152
One electron energy = -1615.721528302246
Coulomb energy = 689.014340030670
Exchange-Corr. energy = -65.104008119711
Nuclear repulsion energy = 469.251784843136
Numeric. integr. density = 65.999999038591
Total iterative time = 66.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000018 0.000006 -0.000049
2 N -0.962770 -1.682750 2.254610 -0.000112 0.000014 0.000364
3 O -2.698451 -0.858945 3.883298 0.001350 -0.000348 0.003713
4 H -2.045183 -1.033002 5.608375 -0.001280 0.000307 -0.004055
5 C -0.165701 -0.254281 0.393757 0.000000 0.000000 0.000000
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 6687.4 date: Wed Nov 29 19:56:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6689.3
Time prior to 1st pass: 6689.3
Total DFT energy = -522.559413246268
One electron energy = -1615.669939064608
Coulomb energy = 688.994136464642
Exchange-Corr. energy = -65.101983971707
Nuclear repulsion energy = 469.218373325405
Numeric. integr. density = 65.999998353558
Total iterative time = 66.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000099 0.000212 -0.000150
2 N -0.962770 -1.682750 2.254610 -0.001108 -0.000564 0.001204
3 O -2.698451 -0.858945 3.883298 -0.000094 -0.000135 0.000221
4 H -2.045183 -1.033002 5.618375 -0.000022 -0.000006 -0.000006
5 C -0.155701 -0.254281 0.393757 0.003617 -0.000224 -0.003211
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 6789.3 date: Wed Nov 29 19:58:14 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6791.2
Time prior to 1st pass: 6791.3
Total DFT energy = -522.559414785910
One electron energy = -1615.657526751854
Coulomb energy = 688.986062495995
Exchange-Corr. energy = -65.101692372419
Nuclear repulsion energy = 469.213741842368
Numeric. integr. density = 65.999998633111
Total iterative time = 66.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000106 -0.000199 0.000100
2 N -0.962770 -1.682750 2.254610 0.001011 0.000660 -0.001156
3 O -2.698451 -0.858945 3.883298 0.000212 0.000069 -0.000303
4 H -2.045183 -1.033002 5.618375 0.000005 0.000005 -0.000003
5 C -0.175701 -0.254281 0.393757 -0.003456 0.000338 0.003259
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 6891.4 date: Wed Nov 29 19:59:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6893.4
Time prior to 1st pass: 6893.4
Total DFT energy = -522.559400456693
One electron energy = -1615.675779130762
Coulomb energy = 688.995869647778
Exchange-Corr. energy = -65.101337059184
Nuclear repulsion energy = 469.221846085475
Numeric. integr. density = 65.999998228360
Total iterative time = 65.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000029 -0.000712 0.000398
2 N -0.962770 -1.682750 2.254610 -0.000362 -0.001968 0.001233
3 O -2.698451 -0.858945 3.883298 -0.000089 0.000134 -0.000024
4 H -2.045183 -1.033002 5.618375 0.000062 0.000045 -0.000059
5 C -0.165701 -0.244281 0.393757 -0.000229 0.006194 -0.001437
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 6996.8 date: Wed Nov 29 20:01:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 6998.7
Time prior to 1st pass: 6998.8
Total DFT energy = -522.559402031186
One electron energy = -1615.653214296726
Coulomb energy = 688.985082559107
Exchange-Corr. energy = -65.102370065389
Nuclear repulsion energy = 469.211099771822
Numeric. integr. density = 65.999998684223
Total iterative time = 66.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000020 0.000731 -0.000451
2 N -0.962770 -1.682750 2.254610 0.000287 0.002074 -0.001225
3 O -2.698451 -0.858945 3.883298 0.000209 -0.000201 -0.000053
4 H -2.045183 -1.033002 5.618375 -0.000079 -0.000044 0.000048
5 C -0.165701 -0.264281 0.393757 0.000338 -0.006003 0.001551
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 7100.2 date: Wed Nov 29 20:03:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7102.2
Time prior to 1st pass: 7102.2
Total DFT energy = -522.559395002123
One electron energy = -1615.645076458087
Coulomb energy = 688.979569573733
Exchange-Corr. energy = -65.101811214737
Nuclear repulsion energy = 469.207923096967
Numeric. integr. density = 65.999998508939
Total iterative time = 66.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000092 0.000065 -0.000001
2 N -0.962770 -1.682750 2.254610 0.001152 0.001698 -0.002866
3 O -2.698451 -0.858945 3.883298 0.000212 0.000013 -0.000352
4 H -2.045183 -1.033002 5.618375 0.000030 0.000014 -0.000018
5 C -0.165701 -0.254281 0.403757 -0.003151 -0.001473 0.007306
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 7203.6 date: Wed Nov 29 20:05:08 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7205.6
Time prior to 1st pass: 7205.6
Total DFT energy = -522.559395663172
One electron energy = -1615.683922238508
Coulomb energy = 689.001372335657
Exchange-Corr. energy = -65.101902709819
Nuclear repulsion energy = 469.225056949498
Numeric. integr. density = 65.999998464010
Total iterative time = 65.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000087 -0.000049 -0.000048
2 N -0.962770 -1.682750 2.254610 -0.001221 -0.001548 0.002855
3 O -2.698451 -0.858945 3.883298 -0.000084 -0.000078 0.000273
4 H -2.045183 -1.033002 5.618375 -0.000048 -0.000014 0.000010
5 C -0.165701 -0.254281 0.383757 0.003321 0.001516 -0.007237
6 N -0.787386 2.349676 0.390119 0.000000 0.000000 0.000000
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 7305.3 date: Wed Nov 29 20:06:50 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7307.3
Time prior to 1st pass: 7307.3
Total DFT energy = -522.559420145342
One electron energy = -1615.807601513646
Coulomb energy = 689.062029243071
Exchange-Corr. energy = -65.104185653402
Nuclear repulsion energy = 469.290337778635
Numeric. integr. density = 65.999998679189
Total iterative time = 66.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000051 -0.000001 0.000004
2 N -0.962770 -1.682750 2.254610 -0.000072 -0.000097 -0.000020
3 O -2.698451 -0.858945 3.883298 0.000040 -0.000083 -0.000032
4 H -2.045183 -1.033002 5.618375 -0.000007 0.000001 -0.000005
5 C -0.165701 -0.254281 0.393757 -0.000758 0.000430 0.000211
6 N -0.777386 2.349676 0.390119 0.002317 -0.000058 -0.002575
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 7410.9 date: Wed Nov 29 20:08:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7412.8
Time prior to 1st pass: 7412.9
Total DFT energy = -522.559420126864
One electron energy = -1615.519868946568
Coulomb energy = 688.918136071805
Exchange-Corr. energy = -65.099504519801
Nuclear repulsion energy = 469.141817267700
Numeric. integr. density = 65.999998285181
Total iterative time = 67.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000059 0.000017 -0.000054
2 N -0.962770 -1.682750 2.254610 -0.000027 0.000188 0.000074
3 O -2.698451 -0.858945 3.883298 0.000083 0.000015 -0.000047
4 H -2.045183 -1.033002 5.618375 -0.000011 -0.000001 -0.000006
5 C -0.165701 -0.254281 0.393757 0.000908 -0.000302 -0.000139
6 N -0.797386 2.349676 0.390119 -0.002334 0.000039 0.002500
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 7515.3 date: Wed Nov 29 20:10:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7517.3
Time prior to 1st pass: 7517.3
Total DFT energy = -522.559410923786
One electron energy = -1615.470190947386
Coulomb energy = 688.893526350838
Exchange-Corr. energy = -65.101117387350
Nuclear repulsion energy = 469.118371060113
Numeric. integr. density = 65.999998512486
Total iterative time = 66.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000053 0.000230 -0.000101
2 N -0.962770 -1.682750 2.254610 -0.000263 -0.000521 0.000568
3 O -2.698451 -0.858945 3.883298 0.000157 -0.000083 -0.000176
4 H -2.045183 -1.033002 5.618375 -0.000018 -0.000023 0.000030
5 C -0.165701 -0.254281 0.393757 0.000767 -0.001305 -0.000798
6 N -0.787386 2.359676 0.390119 -0.000053 0.004143 -0.001299
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 7620.0 date: Wed Nov 29 20:12:05 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7622.0
Time prior to 1st pass: 7622.0
Total DFT energy = -522.559410398763
One electron energy = -1615.858950100328
Coulomb energy = 689.087530452289
Exchange-Corr. energy = -65.102591637009
Nuclear repulsion energy = 469.314600886285
Numeric. integr. density = 65.999998350706
Total iterative time = 66.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000047 -0.000218 0.000052
2 N -0.962770 -1.682750 2.254610 0.000168 0.000618 -0.000523
3 O -2.698451 -0.858945 3.883298 -0.000037 0.000017 0.000099
4 H -2.045183 -1.033002 5.618375 0.000001 0.000024 -0.000039
5 C -0.165701 -0.254281 0.393757 -0.000641 0.001504 0.000872
6 N -0.787386 2.339676 0.390119 0.000077 -0.004249 0.001229
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 7724.2 date: Wed Nov 29 20:13:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7726.1
Time prior to 1st pass: 7726.2
Total DFT energy = -522.559404181011
One electron energy = -1615.492734581415
Coulomb energy = 688.904351747814
Exchange-Corr. energy = -65.098096558058
Nuclear repulsion energy = 469.127075210649
Numeric. integr. density = 65.999998225167
Total iterative time = 66.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000098 -0.000056 -0.000021
2 N -0.962770 -1.682750 2.254610 -0.000116 0.000527 -0.000157
3 O -2.698451 -0.858945 3.883298 0.000018 -0.000014 0.000015
4 H -2.045183 -1.033002 5.618375 -0.000005 0.000022 -0.000036
5 C -0.165701 -0.254281 0.393757 0.000126 -0.000255 -0.000587
6 N -0.787386 2.349676 0.400119 -0.002486 -0.001261 0.005534
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 7829.6 date: Wed Nov 29 20:15:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7831.6
Time prior to 1st pass: 7831.6
Total DFT energy = -522.559403127565
One electron energy = -1615.836055153579
Coulomb energy = 689.076438181565
Exchange-Corr. energy = -65.105625029091
Nuclear repulsion energy = 469.305838873540
Numeric. integr. density = 65.999998682997
Total iterative time = 66.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000108 0.000075 -0.000029
2 N -0.962770 -1.682750 2.254610 0.000019 -0.000437 0.000211
3 O -2.698451 -0.858945 3.883298 0.000108 -0.000054 -0.000095
4 H -2.045183 -1.033002 5.618375 -0.000013 -0.000022 0.000025
5 C -0.165701 -0.254281 0.393757 0.000018 0.000379 0.000664
6 N -0.787386 2.349676 0.380119 0.002564 0.001304 -0.005711
7 N 0.153599 3.209918 -1.572160 0.000000 0.000000 0.000000
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 7934.7 date: Wed Nov 29 20:17:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 7936.6
Time prior to 1st pass: 7936.7
Total DFT energy = -522.559418983172
One electron energy = -1615.668158029867
Coulomb energy = 688.993957169354
Exchange-Corr. energy = -65.101511584893
Nuclear repulsion energy = 469.216293462234
Numeric. integr. density = 65.999998259054
Total iterative time = 40.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000025 -0.000086 0.000012
2 N -0.962770 -1.682750 2.254610 0.000066 0.000168 -0.000115
3 O -2.698451 -0.858945 3.883298 -0.000024 -0.000012 0.000024
4 H -2.045183 -1.033002 5.618375 0.000002 0.000007 -0.000008
5 C -0.165701 -0.254281 0.393757 0.000087 -0.000232 0.000143
6 N -0.787386 2.349676 0.390119 -0.001357 -0.000414 0.001742
7 N 0.163599 3.209918 -1.572160 0.002272 -0.000150 -0.002172
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 8014.0 date: Wed Nov 29 20:18:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8015.9
Time prior to 1st pass: 8016.0
Total DFT energy = -522.559418175291
One electron energy = -1615.658949675229
Coulomb energy = 688.985760619336
Exchange-Corr. energy = -65.102121963508
Nuclear repulsion energy = 469.215892844110
Numeric. integr. density = 65.999998696794
Total iterative time = 41.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000043 0.000120 -0.000064
2 N -0.962770 -1.682750 2.254610 -0.000166 -0.000091 0.000176
3 O -2.698451 -0.858945 3.883298 0.000160 -0.000057 -0.000112
4 H -2.045183 -1.033002 5.618375 -0.000022 -0.000007 -0.000006
5 C -0.165701 -0.254281 0.393757 0.000050 0.000353 -0.000047
6 N -0.787386 2.349676 0.390119 0.001339 0.000386 -0.001802
7 N 0.143599 3.209918 -1.572160 -0.002318 -0.000027 0.001947
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 8095.6 date: Wed Nov 29 20:20:00 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8097.5
Time prior to 1st pass: 8097.6
Total DFT energy = -522.559390983163
One electron energy = -1615.401968204923
Coulomb energy = 688.859083421468
Exchange-Corr. energy = -65.100522481692
Nuclear repulsion energy = 469.084016281984
Numeric. integr. density = 65.999998028211
Total iterative time = 66.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000023 -0.000024 0.000013
2 N -0.962770 -1.682750 2.254610 0.000040 -0.000026 -0.000058
3 O -2.698451 -0.858945 3.883298 0.000048 -0.000018 -0.000029
4 H -2.045183 -1.033002 5.618375 -0.000009 -0.000004 -0.000004
5 C -0.165701 -0.254281 0.393757 -0.000096 -0.000737 0.000675
6 N -0.787386 2.349676 0.390119 -0.000384 -0.002095 0.001295
7 N 0.153599 3.219918 -1.572160 -0.000111 0.008246 -0.002984
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 8201.2 date: Wed Nov 29 20:21:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8203.1
Time prior to 1st pass: 8203.2
Total DFT energy = -522.559389686166
One electron energy = -1615.926630485616
Coulomb energy = 689.121544037832
Exchange-Corr. energy = -65.103167371699
Nuclear repulsion energy = 469.348864133317
Numeric. integr. density = 65.999998941992
Total iterative time = 68.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000013 0.000044 -0.000063
2 N -0.962770 -1.682750 2.254610 -0.000138 0.000106 0.000115
3 O -2.698451 -0.858945 3.883298 0.000076 -0.000048 -0.000052
4 H -2.045183 -1.033002 5.618375 -0.000009 0.000004 -0.000007
5 C -0.165701 -0.254281 0.393757 0.000237 0.000873 -0.000601
6 N -0.787386 2.349676 0.390119 0.000389 0.002067 -0.001363
7 N 0.153599 3.199918 -1.572160 0.000031 -0.008309 0.002735
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 8308.8 date: Wed Nov 29 20:23:34 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8310.7
Time prior to 1st pass: 8310.7
Total DFT energy = -522.559403565396
One electron energy = -1615.773172719156
Coulomb energy = 689.045538610918
Exchange-Corr. energy = -65.103979991630
Nuclear repulsion energy = 469.272210534472
Numeric. integr. density = 65.999998844648
Total iterative time = 68.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000037 0.000135 -0.000066
2 N -0.962770 -1.682750 2.254610 -0.000135 -0.000174 0.000313
3 O -2.698451 -0.858945 3.883298 0.000115 -0.000027 -0.000137
4 H -2.045183 -1.033002 5.618375 -0.000014 -0.000016 0.000018
5 C -0.165701 -0.254281 0.393757 0.000165 0.000871 -0.000439
6 N -0.787386 2.349676 0.390119 0.001894 0.001503 -0.004252
7 N 0.153599 3.209918 -1.562160 -0.002174 -0.002977 0.005757
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 8415.1 date: Wed Nov 29 20:25:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8417.1
Time prior to 1st pass: 8417.1
Total DFT energy = -522.559401690614
One electron energy = -1615.555853434572
Coulomb energy = 688.935415342156
Exchange-Corr. energy = -65.099727414168
Nuclear repulsion energy = 469.160763815970
Numeric. integr. density = 65.999998069117
Total iterative time = 66.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000030 -0.000122 0.000017
2 N -0.962770 -1.682750 2.254610 0.000038 0.000262 -0.000260
3 O -2.698451 -0.858945 3.883298 0.000005 -0.000039 0.000060
4 H -2.045183 -1.033002 5.618375 -0.000003 0.000016 -0.000027
5 C -0.165701 -0.254281 0.393757 -0.000019 -0.000736 0.000510
6 N -0.787386 2.349676 0.390119 -0.001822 -0.001455 0.004077
7 N 0.153599 3.209918 -1.582160 0.002044 0.002744 -0.005862
8 H -0.038378 5.100452 -2.021044 0.000000 0.000000 0.000000
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 8522.0 date: Wed Nov 29 20:27:07 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8524.0
Time prior to 1st pass: 8524.0
Total DFT energy = -522.559429306998
One electron energy = -1615.670269660005
Coulomb energy = 688.993186689887
Exchange-Corr. energy = -65.101965859900
Nuclear repulsion energy = 469.219619523020
Numeric. integr. density = 65.999998437877
Total iterative time = 40.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000011 -0.000011 -0.000025
2 N -0.962770 -1.682750 2.254610 -0.000025 0.000045 0.000015
3 O -2.698451 -0.858945 3.883298 0.000053 -0.000030 -0.000023
4 H -2.045183 -1.033002 5.618375 -0.000008 0.000002 -0.000002
5 C -0.165701 -0.254281 0.393757 0.000173 0.000076 0.000137
6 N -0.787386 2.349676 0.390119 -0.000061 -0.000229 -0.000055
7 N 0.153599 3.209918 -1.572160 -0.000519 0.000445 -0.000042
8 H -0.028378 5.100452 -2.021044 0.000431 -0.000373 -0.000021
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 8602.4 date: Wed Nov 29 20:28:27 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8604.3
Time prior to 1st pass: 8604.4
Total DFT energy = -522.559429793053
One electron energy = -1615.657609224075
Coulomb energy = 688.986902893322
Exchange-Corr. energy = -65.101666900908
Nuclear repulsion energy = 469.212943438609
Numeric. integr. density = 65.999998539913
Total iterative time = 39.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000002 0.000030 -0.000024
2 N -0.962770 -1.682750 2.254610 -0.000072 0.000035 0.000042
3 O -2.698451 -0.858945 3.883298 0.000071 -0.000036 -0.000057
4 H -2.045183 -1.033002 5.618375 -0.000010 -0.000002 -0.000008
5 C -0.165701 -0.254281 0.393757 -0.000031 0.000052 -0.000057
6 N -0.787386 2.349676 0.390119 0.000056 0.000207 0.000001
7 N 0.153599 3.209918 -1.572160 0.000459 -0.000607 -0.000184
8 H -0.048378 5.100452 -2.021044 -0.000369 0.000389 0.000119
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 8681.1 date: Wed Nov 29 20:29:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8683.1
Time prior to 1st pass: 8683.1
Total DFT energy = -522.559413146013
One electron energy = -1615.611600916698
Coulomb energy = 688.967785559479
Exchange-Corr. energy = -65.099915067249
Nuclear repulsion energy = 469.184317278454
Numeric. integr. density = 65.999998992470
Total iterative time = 67.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000012 0.000041 -0.000040
2 N -0.962770 -1.682750 2.254610 -0.000069 0.000014 0.000076
3 O -2.698451 -0.858945 3.883298 0.000075 -0.000033 -0.000059
4 H -2.045183 -1.033002 5.618375 -0.000011 -0.000003 0.000003
5 C -0.165701 -0.254281 0.393757 0.000114 0.000112 0.000016
6 N -0.787386 2.349676 0.390119 -0.000066 -0.000058 0.000053
7 N 0.153599 3.209918 -1.572160 0.000390 -0.003771 0.000546
8 H -0.038378 5.110452 -2.021044 -0.000337 0.003696 -0.000721
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 8788.2 date: Wed Nov 29 20:31:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8790.1
Time prior to 1st pass: 8790.1
Total DFT energy = -522.559412789478
One electron energy = -1615.717291129257
Coulomb energy = 689.013102363686
Exchange-Corr. energy = -65.103790992085
Nuclear repulsion energy = 469.248566968177
Numeric. integr. density = 65.999998016972
Total iterative time = 66.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000004 -0.000026 -0.000010
2 N -0.962770 -1.682750 2.254610 -0.000028 0.000073 -0.000023
3 O -2.698451 -0.858945 3.883298 0.000046 -0.000033 -0.000019
4 H -2.045183 -1.033002 5.618375 -0.000007 0.000003 -0.000013
5 C -0.165701 -0.254281 0.393757 0.000031 0.000017 0.000057
6 N -0.787386 2.349676 0.390119 0.000060 0.000033 -0.000102
7 N 0.153599 3.209918 -1.572160 -0.000472 0.003740 -0.000810
8 H -0.038378 5.090452 -2.021044 0.000420 -0.003809 0.000857
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 8894.4 date: Wed Nov 29 20:33:19 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8896.3
Time prior to 1st pass: 8896.3
Total DFT energy = -522.559427197253
One electron energy = -1615.676370382100
Coulomb energy = 688.995530143560
Exchange-Corr. energy = -65.102448044562
Nuclear repulsion energy = 469.223861085848
Numeric. integr. density = 65.999998380517
Total iterative time = 39.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000000 -0.000008 -0.000028
2 N -0.962770 -1.682750 2.254610 -0.000046 0.000064 0.000031
3 O -2.698451 -0.858945 3.883298 0.000046 -0.000031 -0.000023
4 H -2.045183 -1.033002 5.618375 -0.000007 0.000002 -0.000000
5 C -0.165701 -0.254281 0.393757 0.000189 0.000081 -0.000005
6 N -0.787386 2.349676 0.390119 -0.000082 0.000359 -0.000167
7 N 0.153599 3.209918 -1.572160 0.000087 0.000405 -0.000825
8 H -0.038378 5.100452 -2.011044 -0.000041 -0.000783 0.000760
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 8972.7 date: Wed Nov 29 20:34:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 8974.7
Time prior to 1st pass: 8974.7
Total DFT energy = -522.559428042729
One electron energy = -1615.651587957095
Coulomb energy = 688.984619377854
Exchange-Corr. energy = -65.101192248868
Nuclear repulsion energy = 469.208732785380
Numeric. integr. density = 65.999998600463
Total iterative time = 39.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000013 0.000032 -0.000023
2 N -0.962770 -1.682750 2.254610 -0.000053 0.000018 0.000026
3 O -2.698451 -0.858945 3.883298 0.000083 -0.000038 -0.000060
4 H -2.045183 -1.033002 5.618375 -0.000011 -0.000002 -0.000012
5 C -0.165701 -0.254281 0.393757 -0.000050 0.000047 0.000091
6 N -0.787386 2.349676 0.390119 0.000079 -0.000382 0.000116
7 N 0.153599 3.209918 -1.572160 -0.000151 -0.000565 0.000604
8 H -0.038378 5.100452 -2.031044 0.000106 0.000791 -0.000666
9 C 1.601832 1.249206 -3.161479 0.000000 0.000000 0.000000
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 9051.0 date: Wed Nov 29 20:35:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9053.0
Time prior to 1st pass: 9053.0
Total DFT energy = -522.559412393851
One electron energy = -1615.635213759403
Coulomb energy = 688.978475140495
Exchange-Corr. energy = -65.103056190087
Nuclear repulsion energy = 469.200382415144
Numeric. integr. density = 65.999998708739
Total iterative time = 66.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000003 0.000063 -0.000046
2 N -0.962770 -1.682750 2.254610 -0.000130 -0.000026 0.000153
3 O -2.698451 -0.858945 3.883298 0.000113 -0.000029 -0.000057
4 H -2.045183 -1.033002 5.618375 -0.000017 -0.000006 0.000007
5 C -0.165701 -0.254281 0.393757 -0.000123 0.000049 0.000200
6 N -0.787386 2.349676 0.390119 0.000020 -0.000202 0.000434
7 N 0.153599 3.209918 -1.572160 -0.000434 -0.000357 -0.000481
8 H -0.038378 5.100452 -2.021044 0.000100 0.000001 -0.000044
9 C 1.611832 1.249206 -3.161479 0.003791 0.001089 -0.003771
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 9156.8 date: Wed Nov 29 20:37:42 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9158.8
Time prior to 1st pass: 9158.8
Total DFT energy = -522.559413976154
One electron energy = -1615.692219912838
Coulomb energy = 689.001576036684
Exchange-Corr. energy = -65.100609144162
Nuclear repulsion energy = 469.231839044163
Numeric. integr. density = 65.999998268672
Total iterative time = 67.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000016 -0.000039 -0.000004
2 N -0.962770 -1.682750 2.254610 0.000032 0.000112 -0.000099
3 O -2.698451 -0.858945 3.883298 0.000017 -0.000040 -0.000026
4 H -2.045183 -1.033002 5.618375 -0.000002 0.000006 -0.000019
5 C -0.165701 -0.254281 0.393757 0.000262 0.000079 -0.000119
6 N -0.787386 2.349676 0.390119 -0.000029 0.000171 -0.000478
7 N 0.153599 3.209918 -1.572160 0.000375 0.000199 0.000249
8 H -0.038378 5.100452 -2.021044 -0.000033 0.000010 0.000141
9 C 1.591832 1.249206 -3.161479 -0.003630 -0.000775 0.003699
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 9263.8 date: Wed Nov 29 20:39:29 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9265.8
Time prior to 1st pass: 9265.8
Total DFT energy = -522.559411765409
One electron energy = -1615.643535106151
Coulomb energy = 688.980888907324
Exchange-Corr. energy = -65.101719963453
Nuclear repulsion energy = 469.204954396872
Numeric. integr. density = 65.999998508613
Total iterative time = 66.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000027 -0.000070 0.000011
2 N -0.962770 -1.682750 2.254610 0.000082 0.000117 -0.000261
3 O -2.698451 -0.858945 3.883298 0.000064 -0.000020 -0.000051
4 H -2.045183 -1.033002 5.618375 0.000002 0.000008 0.000001
5 C -0.165701 -0.254281 0.393757 -0.000434 0.000252 0.000751
6 N -0.787386 2.349676 0.390119 0.000063 0.000329 -0.000162
7 N 0.153599 3.209918 -1.572160 -0.000149 -0.001173 0.000224
8 H -0.038378 5.100452 -2.021044 0.000083 -0.000005 -0.000018
9 C 1.601832 1.259206 -3.161479 0.000995 0.003849 -0.002365
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 9370.5 date: Wed Nov 29 20:41:15 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9372.6
Time prior to 1st pass: 9372.6
Total DFT energy = -522.559414368049
One electron energy = -1615.684638901179
Coulomb energy = 688.999640782553
Exchange-Corr. energy = -65.101953644879
Nuclear repulsion energy = 469.227537395457
Numeric. integr. density = 65.999998391388
Total iterative time = 67.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000034 0.000084 -0.000060
2 N -0.962770 -1.682750 2.254610 -0.000179 -0.000028 0.000314
3 O -2.698451 -0.858945 3.883298 0.000057 -0.000046 -0.000027
4 H -2.045183 -1.033002 5.618375 -0.000020 -0.000007 -0.000010
5 C -0.165701 -0.254281 0.393757 0.000580 -0.000124 -0.000677
6 N -0.787386 2.349676 0.390119 -0.000067 -0.000349 0.000109
7 N 0.153599 3.209918 -1.572160 0.000091 0.001003 -0.000459
8 H -0.038378 5.100452 -2.021044 -0.000014 0.000009 0.000115
9 C 1.601832 1.239206 -3.161479 -0.000868 -0.003601 0.002426
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 9477.7 date: Wed Nov 29 20:43:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9479.6
Time prior to 1st pass: 9479.7
Total DFT energy = -522.559387847418
One electron energy = -1615.721882631609
Coulomb energy = 689.014329934539
Exchange-Corr. energy = -65.099929976304
Nuclear repulsion energy = 469.248094825956
Numeric. integr. density = 65.999998245100
Total iterative time = 66.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000010 -0.000018 -0.000003
2 N -0.962770 -1.682750 2.254610 -0.000014 0.000113 -0.000068
3 O -2.698451 -0.858945 3.883298 0.000064 -0.000032 -0.000000
4 H -2.045183 -1.033002 5.618375 -0.000009 0.000007 -0.000023
5 C -0.165701 -0.254281 0.393757 0.000419 -0.000040 -0.000600
6 N -0.787386 2.349676 0.390119 0.000354 0.000228 -0.000484
7 N 0.153599 3.209918 -1.572160 -0.000464 0.000555 -0.000344
8 H -0.038378 5.100452 -2.021044 -0.000076 0.000024 0.000237
9 C 1.601832 1.249206 -3.151479 -0.003591 -0.002229 0.008746
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 9584.5 date: Wed Nov 29 20:44:49 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9586.4
Time prior to 1st pass: 9586.5
Total DFT energy = -522.559387249910
One electron energy = -1615.607529377136
Coulomb energy = 688.966698397035
Exchange-Corr. energy = -65.103789259367
Nuclear repulsion energy = 469.185232989558
Numeric. integr. density = 65.999998743471
Total iterative time = 66.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000010 0.000059 -0.000051
2 N -0.962770 -1.682750 2.254610 -0.000087 -0.000038 0.000131
3 O -2.698451 -0.858945 3.883298 0.000078 -0.000039 -0.000092
4 H -2.045183 -1.033002 5.618375 -0.000011 -0.000008 0.000007
5 C -0.165701 -0.254281 0.393757 -0.000282 0.000168 0.000693
6 N -0.787386 2.349676 0.390119 -0.000362 -0.000267 0.000451
7 N 0.153599 3.209918 -1.572160 0.000402 -0.000705 0.000104
8 H -0.038378 5.100452 -2.021044 0.000142 -0.000007 -0.000142
9 C 1.601832 1.249206 -3.171479 0.003888 0.002551 -0.008940
10 O 2.651255 1.635082 -5.052793 0.000000 0.000000 0.000000
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 9691.5 date: Wed Nov 29 20:46:36 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9693.5
Time prior to 1st pass: 9693.5
Total DFT energy = -522.559419550939
One electron energy = -1615.480253796594
Coulomb energy = 688.896852467348
Exchange-Corr. energy = -65.099024389537
Nuclear repulsion energy = 469.123006167844
Numeric. integr. density = 65.999998413364
Total iterative time = 66.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000017 0.000006 -0.000022
2 N -0.962770 -1.682750 2.254610 -0.000030 0.000075 -0.000003
3 O -2.698451 -0.858945 3.883298 0.000058 -0.000041 -0.000032
4 H -2.045183 -1.033002 5.618375 -0.000010 0.000003 -0.000018
5 C -0.165701 -0.254281 0.393757 0.000136 -0.000004 0.000063
6 N -0.787386 2.349676 0.390119 -0.000065 0.000084 -0.000018
7 N 0.153599 3.209918 -1.572160 -0.000157 0.000064 0.000323
8 H -0.038378 5.100452 -2.021044 0.000012 0.000010 0.000061
9 C 1.601832 1.249206 -3.161479 -0.002413 -0.000567 0.003344
10 O 2.661255 1.635082 -5.052793 0.002516 0.000697 -0.003994
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 1(-) wall time: 9796.9 date: Wed Nov 29 20:48:22 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9798.8
Time prior to 1st pass: 9798.9
Total DFT energy = -522.559418140046
One electron energy = -1615.847919426577
Coulomb energy = 689.083697651385
Exchange-Corr. energy = -65.104649946562
Nuclear repulsion energy = 469.309453581708
Numeric. integr. density = 65.999998565469
Total iterative time = 66.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000009 0.000008 -0.000027
2 N -0.962770 -1.682750 2.254610 -0.000067 0.000013 0.000057
3 O -2.698451 -0.858945 3.883298 0.000063 -0.000026 -0.000046
4 H -2.045183 -1.033002 5.618375 -0.000008 -0.000003 0.000008
5 C -0.165701 -0.254281 0.393757 0.000009 0.000133 0.000010
6 N -0.787386 2.349676 0.390119 0.000060 -0.000107 -0.000032
7 N 0.153599 3.209918 -1.572160 0.000087 -0.000213 -0.000552
8 H -0.038378 5.100452 -2.021044 0.000055 -0.000005 0.000039
9 C 1.601832 1.249206 -3.161479 0.002576 0.000874 -0.003422
10 O 2.641255 1.635082 -5.052793 -0.002651 -0.000718 0.004152
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 2(+) wall time: 9904.7 date: Wed Nov 29 20:50:09 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9906.6
Time prior to 1st pass: 9906.6
Total DFT energy = -522.559425508698
One electron energy = -1615.593468413920
Coulomb energy = 688.953932735105
Exchange-Corr. energy = -65.101164623644
Nuclear repulsion energy = 469.181274793760
Numeric. integr. density = 65.999998449768
Total iterative time = 38.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000049 0.000089 -0.000041
2 N -0.962770 -1.682750 2.254610 -0.000079 0.000036 0.000084
3 O -2.698451 -0.858945 3.883298 0.000116 -0.000054 -0.000065
4 H -2.045183 -1.033002 5.618375 -0.000020 -0.000003 -0.000029
5 C -0.165701 -0.254281 0.393757 0.000139 -0.000074 0.000008
6 N -0.787386 2.349676 0.390119 0.000015 -0.000112 -0.000023
7 N 0.153599 3.209918 -1.572160 0.000088 0.000182 -0.000346
8 H -0.038378 5.100452 -2.021044 0.000012 0.000032 0.000069
9 C 1.601832 1.249206 -3.161479 -0.000549 -0.001080 0.001285
10 O 2.651255 1.645082 -5.052793 0.000660 0.001024 -0.001462
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 2(-) wall time: 9983.4 date: Wed Nov 29 20:51:28 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 9985.4
Time prior to 1st pass: 9985.4
Total DFT energy = -522.559425894093
One electron energy = -1615.733509787030
Coulomb energy = 689.025648474456
Exchange-Corr. energy = -65.102482575763
Nuclear repulsion energy = 469.250917994245
Numeric. integr. density = 65.999998522781
Total iterative time = 38.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000034 -0.000058 -0.000011
2 N -0.962770 -1.682750 2.254610 -0.000022 0.000040 -0.000021
3 O -2.698451 -0.858945 3.883298 0.000018 -0.000015 -0.000022
4 H -2.045183 -1.033002 5.618375 0.000001 0.000003 0.000016
5 C -0.165701 -0.254281 0.393757 -0.000002 0.000201 0.000081
6 N -0.787386 2.349676 0.390119 -0.000031 0.000078 -0.000004
7 N 0.153599 3.209918 -1.572160 -0.000148 -0.000327 0.000107
8 H -0.038378 5.100452 -2.021044 0.000054 -0.000016 0.000029
9 C 1.601832 1.249206 -3.161479 0.000710 0.001357 -0.001296
10 O 2.651255 1.625082 -5.052793 -0.000791 -0.001016 0.001541
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 3(+) wall time: 10061.5 date: Wed Nov 29 20:52:46 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10063.4
Time prior to 1st pass: 10063.5
Total DFT energy = -522.559392879338
One electron energy = -1615.997026566297
Coulomb energy = 689.159334422090
Exchange-Corr. energy = -65.106880600631
Nuclear repulsion energy = 469.385179865500
Numeric. integr. density = 65.999998712032
Total iterative time = 64.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000011 0.000007 -0.000030
2 N -0.962770 -1.682750 2.254610 -0.000053 -0.000009 0.000064
3 O -2.698451 -0.858945 3.883298 0.000052 -0.000026 -0.000060
4 H -2.045183 -1.033002 5.618375 -0.000005 -0.000003 0.000015
5 C -0.165701 -0.254281 0.393757 0.000032 0.000254 0.000098
6 N -0.787386 2.349676 0.390119 0.000024 -0.000159 -0.000052
7 N 0.153599 3.209918 -1.572160 0.000424 -0.000343 -0.000574
8 H -0.038378 5.100452 -2.021044 0.000054 -0.000015 0.000007
9 C 1.601832 1.249206 -3.161479 0.003496 0.001595 -0.006832
10 O 2.651255 1.635082 -5.042793 -0.004221 -0.001502 0.007780
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 10 xyz: 3(-) wall time: 10167.0 date: Wed Nov 29 20:54:32 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10168.9
Time prior to 1st pass: 10169.0
Total DFT energy = -522.559394608576
One electron energy = -1615.332897599505
Coulomb energy = 688.822140381079
Exchange-Corr. energy = -65.096846059883
Nuclear repulsion energy = 469.048208669734
Numeric. integr. density = 65.999998288425
Total iterative time = 65.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000019 0.000008 -0.000019
2 N -0.962770 -1.682750 2.254610 -0.000043 0.000097 -0.000011
3 O -2.698451 -0.858945 3.883298 0.000070 -0.000040 -0.000018
4 H -2.045183 -1.033002 5.618375 -0.000013 0.000003 -0.000024
5 C -0.165701 -0.254281 0.393757 0.000114 -0.000125 -0.000024
6 N -0.787386 2.349676 0.390119 -0.000029 0.000136 0.000000
7 N 0.153599 3.209918 -1.572160 -0.000488 0.000191 0.000347
8 H -0.038378 5.100452 -2.021044 0.000013 0.000020 0.000093
9 C 1.601832 1.249206 -3.161479 -0.003181 -0.001244 0.006604
10 O 2.651255 1.635082 -5.062793 0.003923 0.001434 -0.007469
11 N 1.220067 -0.883073 -1.633071 0.000000 0.000000 0.000000
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 1(+) wall time: 10272.2 date: Wed Nov 29 20:56:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10274.1
Time prior to 1st pass: 10274.1
Total DFT energy = -522.559417046912
One electron energy = -1615.558288631947
Coulomb energy = 688.939200539345
Exchange-Corr. energy = -65.101156758875
Nuclear repulsion energy = 469.160827804565
Numeric. integr. density = 65.999998333743
Total iterative time = 39.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000026 -0.000109 -0.000030
2 N -0.962770 -1.682750 2.254610 -0.000140 0.000064 0.000248
3 O -2.698451 -0.858945 3.883298 0.000042 -0.000009 0.000067
4 H -2.045183 -1.033002 5.618375 -0.000013 0.000012 -0.000009
5 C -0.165701 -0.254281 0.393757 -0.001285 0.000584 0.001255
6 N -0.787386 2.349676 0.390119 -0.000027 0.000338 0.000041
7 N 0.153599 3.209918 -1.572160 -0.000038 0.000166 -0.000047
8 H -0.038378 5.100452 -2.021044 0.000026 -0.000035 0.000093
9 C 1.601832 1.249206 -3.161479 -0.000617 0.000365 0.000172
10 O 2.651255 1.635082 -5.052793 -0.000047 -0.000296 0.000382
11 N 1.230067 -0.883073 -1.633071 0.002836 -0.002402 -0.002725
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 1(-) wall time: 10352.3 date: Wed Nov 29 20:57:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10354.2
Time prior to 1st pass: 10354.3
Total DFT energy = -522.559414441009
One electron energy = -1615.768830101633
Coulomb energy = 689.040505594405
Exchange-Corr. energy = -65.102480690582
Nuclear repulsion energy = 469.271390756801
Numeric. integr. density = 65.999998676459
Total iterative time = 39.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000044 0.000147 -0.000024
2 N -0.962770 -1.682750 2.254610 0.000028 -0.000003 -0.000166
3 O -2.698451 -0.858945 3.883298 0.000098 -0.000061 -0.000159
4 H -2.045183 -1.033002 5.618375 -0.000006 -0.000012 -0.000008
5 C -0.165701 -0.254281 0.393757 0.001430 -0.000464 -0.001193
6 N -0.787386 2.349676 0.390119 0.000006 -0.000372 -0.000063
7 N 0.153599 3.209918 -1.572160 -0.000019 -0.000312 -0.000200
8 H -0.038378 5.100452 -2.021044 0.000039 0.000053 0.000003
9 C 1.601832 1.249206 -3.161479 0.000782 -0.000072 -0.000185
10 O 2.651255 1.635082 -5.052793 -0.000085 0.000288 -0.000298
11 N 1.210067 -0.883073 -1.633071 -0.003069 0.002113 0.002787
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 2(+) wall time: 10431.0 date: Wed Nov 29 20:58:56 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10433.0
Time prior to 1st pass: 10433.0
Total DFT energy = -522.559391300660
One electron energy = -1615.846121763693
Coulomb energy = 689.079894130419
Exchange-Corr. energy = -65.103460949716
Nuclear repulsion energy = 469.310297282330
Numeric. integr. density = 65.999998689663
Total iterative time = 40.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000004 0.000010 -0.000032
2 N -0.962770 -1.682750 2.254610 -0.000203 0.000203 0.000241
3 O -2.698451 -0.858945 3.883298 0.000021 -0.000043 0.000053
4 H -2.045183 -1.033002 5.618375 -0.000023 -0.000009 0.000021
5 C -0.165701 -0.254281 0.393757 0.000736 -0.001490 -0.000590
6 N -0.787386 2.349676 0.390119 0.000314 -0.000484 -0.000320
7 N 0.153599 3.209918 -1.572160 0.000234 -0.000799 -0.000207
8 H -0.038378 5.100452 -2.021044 0.000075 -0.000049 0.000003
9 C 1.601832 1.249206 -3.161479 0.000157 -0.001744 0.000436
10 O 2.651255 1.635082 -5.052793 -0.000256 0.000006 0.000414
11 N 1.220067 -0.873073 -1.633071 -0.002342 0.007871 0.000526
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 2(-) wall time: 10512.6 date: Wed Nov 29 21:00:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10514.5
Time prior to 1st pass: 10514.6
Total DFT energy = -522.559388386841
One electron energy = -1615.482101486754
Coulomb energy = 688.900298705508
Exchange-Corr. energy = -65.100206808901
Nuclear repulsion energy = 469.122621203306
Numeric. integr. density = 65.999998346422
Total iterative time = 39.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000014 0.000023 -0.000021
2 N -0.962770 -1.682750 2.254610 0.000103 -0.000123 -0.000182
3 O -2.698451 -0.858945 3.883298 0.000116 -0.000028 -0.000141
4 H -2.045183 -1.033002 5.618375 0.000003 0.000009 -0.000036
5 C -0.165701 -0.254281 0.393757 -0.000604 0.001623 0.000686
6 N -0.787386 2.349676 0.390119 -0.000322 0.000442 0.000283
7 N 0.153599 3.209918 -1.572160 -0.000288 0.000635 -0.000034
8 H -0.038378 5.100452 -2.021044 -0.000009 0.000064 0.000094
9 C 1.601832 1.249206 -3.161479 -0.000013 0.001986 -0.000393
10 O 2.651255 1.635082 -5.052793 0.000125 -0.000012 -0.000334
11 N 1.220067 -0.893073 -1.633071 0.002191 -0.008192 -0.000554
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 3(+) wall time: 10592.2 date: Wed Nov 29 21:01:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10594.2
Time prior to 1st pass: 10594.2
Total DFT energy = -522.559406648913
One electron energy = -1615.771311041670
Coulomb energy = 689.045077611216
Exchange-Corr. energy = -65.102384858724
Nuclear repulsion energy = 469.269211640266
Numeric. integr. density = 65.999998665521
Total iterative time = 66.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000019 0.000070 -0.000020
2 N -0.962770 -1.682750 2.254610 0.000179 -0.000032 -0.000344
3 O -2.698451 -0.858945 3.883298 0.000143 -0.000014 -0.000110
4 H -2.045183 -1.033002 5.618375 -0.000008 -0.000013 0.000021
5 C -0.165701 -0.254281 0.393757 0.001367 -0.000353 -0.002348
6 N -0.787386 2.349676 0.390119 0.000132 -0.000245 -0.000029
7 N 0.153599 3.209918 -1.572160 -0.000010 -0.000110 -0.000061
8 H -0.038378 5.100452 -2.021044 0.000045 0.000013 0.000040
9 C 1.601832 1.249206 -3.161479 0.000339 0.000397 -0.001053
10 O 2.651255 1.635082 -5.052793 0.000171 0.000510 -0.000419
11 N 1.220067 -0.883073 -1.623071 -0.002914 0.000447 0.005002
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 11 xyz: 3(-) wall time: 10699.0 date: Wed Nov 29 21:03:24 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10701.0
Time prior to 1st pass: 10701.0
Total DFT energy = -522.559405132804
One electron energy = -1615.563646532128
Coulomb energy = 688.941939580989
Exchange-Corr. energy = -65.101390563863
Nuclear repulsion energy = 469.163692382198
Numeric. integr. density = 65.999998329895
Total iterative time = 39.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000061 -0.000155 -0.000017
2 N -0.962770 -1.682750 2.254610 -0.000274 0.000107 0.000415
3 O -2.698451 -0.858945 3.883298 -0.000107 -0.000021 0.000094
4 H -2.045183 -1.033002 5.618375 0.000001 0.000013 -0.000018
5 C -0.165701 -0.254281 0.393757 -0.001098 0.000456 0.002257
6 N -0.787386 2.349676 0.390119 -0.000089 0.000319 -0.000151
7 N 0.153599 3.209918 -1.572160 -0.000082 -0.000019 -0.000125
8 H -0.038378 5.100452 -2.021044 0.000023 -0.000081 0.000089
9 C 1.601832 1.249206 -3.161479 -0.000178 -0.000078 0.001021
10 O 2.651255 1.635082 -5.052793 -0.000351 -0.000542 0.000588
11 N 1.220067 -0.883073 -1.643071 0.002629 -0.000632 -0.004889
12 H 1.954656 -2.608386 -2.067763 0.000000 0.000000 0.000000
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 1(+) wall time: 10778.2 date: Wed Nov 29 21:04:43 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10780.1
Time prior to 1st pass: 10780.2
Total DFT energy = -522.559426846942
One electron energy = -1615.641258784112
Coulomb energy = 688.980685807316
Exchange-Corr. energy = -65.101038647760
Nuclear repulsion energy = 469.202184777614
Numeric. integr. density = 65.999998667463
Total iterative time = 38.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000014 0.000022 -0.000038
2 N -0.962770 -1.682750 2.254610 -0.000049 0.000046 0.000047
3 O -2.698451 -0.858945 3.883298 0.000076 -0.000038 -0.000060
4 H -2.045183 -1.033002 5.618375 -0.000008 -0.000001 -0.000006
5 C -0.165701 -0.254281 0.393757 -0.000031 0.000177 0.000057
6 N -0.787386 2.349676 0.390119 0.000004 -0.000009 0.000031
7 N 0.153599 3.209918 -1.572160 -0.000003 -0.000108 -0.000100
8 H -0.038378 5.100452 -2.021044 0.000042 0.000014 0.000042
9 C 1.601832 1.249206 -3.161479 0.000126 0.000114 -0.000109
10 O 2.651255 1.635082 -5.052793 -0.000078 -0.000002 0.000045
11 N 1.220067 -0.883073 -1.633071 -0.000902 0.001158 0.000574
12 H 1.964656 -2.608386 -2.067763 0.000845 -0.001358 -0.000500
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 1(-) wall time: 10857.4 date: Wed Nov 29 21:06:02 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10859.3
Time prior to 1st pass: 10859.4
Total DFT energy = -522.559427662964
One electron energy = -1615.686741675997
Coulomb energy = 688.999501433819
Exchange-Corr. energy = -65.102604793094
Nuclear repulsion energy = 469.230417372309
Numeric. integr. density = 65.999998327126
Total iterative time = 39.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000005 0.000015 -0.000016
2 N -0.962770 -1.682750 2.254610 -0.000052 0.000030 0.000015
3 O -2.698451 -0.858945 3.883298 0.000063 -0.000033 -0.000030
4 H -2.045183 -1.033002 5.618375 -0.000012 0.000001 -0.000009
5 C -0.165701 -0.254281 0.393757 0.000164 -0.000051 0.000037
6 N -0.787386 2.349676 0.390119 -0.000018 -0.000031 -0.000058
7 N 0.153599 3.209918 -1.572160 -0.000057 -0.000040 -0.000140
8 H -0.038378 5.100452 -2.021044 0.000025 0.000003 0.000054
9 C 1.601832 1.249206 -3.161479 0.000032 0.000174 0.000106
10 O 2.651255 1.635082 -5.052793 -0.000051 -0.000003 0.000030
11 N 1.220067 -0.883073 -1.633071 0.000674 -0.001448 -0.000530
12 H 1.944656 -2.608386 -2.067763 -0.000754 0.001386 0.000532
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 2(+) wall time: 10935.2 date: Wed Nov 29 21:07:20 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 10937.2
Time prior to 1st pass: 10937.2
Total DFT energy = -522.559411864573
One electron energy = -1615.710581333870
Coulomb energy = 689.010208177754
Exchange-Corr. energy = -65.103699498606
Nuclear repulsion energy = 469.244660790149
Numeric. integr. density = 65.999998248592
Total iterative time = 38.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000021 -0.000094 -0.000002
2 N -0.962770 -1.682750 2.254610 -0.000025 0.000107 -0.000015
3 O -2.698451 -0.858945 3.883298 -0.000003 -0.000026 0.000020
4 H -2.045183 -1.033002 5.618375 -0.000003 0.000006 0.000004
5 C -0.165701 -0.254281 0.393757 0.000122 0.000117 -0.000102
6 N -0.787386 2.349676 0.390119 0.000009 0.000055 -0.000058
7 N 0.153599 3.209918 -1.572160 -0.000035 -0.000122 -0.000076
8 H -0.038378 5.100452 -2.021044 0.000037 -0.000022 0.000058
9 C 1.601832 1.249206 -3.161479 0.000123 -0.000011 -0.000019
10 O 2.651255 1.635082 -5.052793 -0.000089 0.000013 0.000067
11 N 1.220067 -0.883073 -1.633071 0.001227 -0.003662 -0.000621
12 H 1.954656 -2.598386 -2.067763 -0.001363 0.003655 0.000731
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 2(-) wall time: 11013.9 date: Wed Nov 29 21:08:39 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11015.8
Time prior to 1st pass: 11015.9
Total DFT energy = -522.559412224962
One electron energy = -1615.617853647922
Coulomb energy = 688.970235549367
Exchange-Corr. energy = -65.099971709391
Nuclear repulsion energy = 469.188177582985
Numeric. integr. density = 65.999998822154
Total iterative time = 38.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000036 0.000123 -0.000049
2 N -0.962770 -1.682750 2.254610 -0.000074 -0.000028 0.000073
3 O -2.698451 -0.858945 3.883298 0.000135 -0.000043 -0.000104
4 H -2.045183 -1.033002 5.618375 -0.000016 -0.000006 -0.000017
5 C -0.165701 -0.254281 0.393757 0.000020 0.000011 0.000183
6 N -0.787386 2.349676 0.390119 -0.000022 -0.000088 0.000026
7 N 0.153599 3.209918 -1.572160 -0.000026 -0.000027 -0.000162
8 H -0.038378 5.100452 -2.021044 0.000030 0.000037 0.000039
9 C 1.601832 1.249206 -3.161479 0.000035 0.000293 0.000017
10 O 2.651255 1.635082 -5.052793 -0.000043 -0.000019 0.000014
11 N 1.220067 -0.883073 -1.633071 -0.001389 0.003285 0.000638
12 H 1.954656 -2.618386 -2.067763 0.001385 -0.003532 -0.000671
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 3(+) wall time: 11092.4 date: Wed Nov 29 21:09:57 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11094.3
Time prior to 1st pass: 11094.4
Total DFT energy = -522.559427927720
One electron energy = -1615.680828792970
Coulomb energy = 688.996571973974
Exchange-Corr. energy = -65.102269795532
Nuclear repulsion energy = 469.227098686808
Numeric. integr. density = 65.999998398122
Total iterative time = 38.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.000027 0.000036 -0.000027
2 N -0.962770 -1.682750 2.254610 -0.000039 0.000003 0.000038
3 O -2.698451 -0.858945 3.883298 0.000077 -0.000033 -0.000053
4 H -2.045183 -1.033002 5.618375 -0.000011 -0.000002 -0.000013
5 C -0.165701 -0.254281 0.393757 0.000105 -0.000171 0.000030
6 N -0.787386 2.349676 0.390119 0.000039 -0.000050 -0.000035
7 N 0.153599 3.209918 -1.572160 -0.000022 0.000007 -0.000136
8 H -0.038378 5.100452 -2.021044 0.000029 0.000010 0.000061
9 C 1.601832 1.249206 -3.161479 -0.000056 0.000263 0.000137
10 O 2.651255 1.635082 -5.052793 -0.000049 -0.000016 0.000010
11 N 1.220067 -0.883073 -1.633071 0.000426 -0.000745 -0.000685
12 H 1.954656 -2.608386 -2.057763 -0.000470 0.000693 0.000657
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 12 xyz: 3(-) wall time: 11172.0 date: Wed Nov 29 21:11:17 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11173.9
Time prior to 1st pass: 11174.0
Total DFT energy = -522.559428320079
One electron energy = -1615.647156232945
Coulomb energy = 688.983593592382
Exchange-Corr. energy = -65.101367544745
Nuclear repulsion energy = 469.205501865229
Numeric. integr. density = 65.999998588682
Total iterative time = 39.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.000012 -0.000006 -0.000025
2 N -0.962770 -1.682750 2.254610 -0.000062 0.000078 0.000023
3 O -2.698451 -0.858945 3.883298 0.000058 -0.000037 -0.000035
4 H -2.045183 -1.033002 5.618375 -0.000008 0.000002 -0.000002
5 C -0.165701 -0.254281 0.393757 0.000028 0.000298 0.000065
6 N -0.787386 2.349676 0.390119 -0.000050 0.000014 -0.000000
7 N 0.153599 3.209918 -1.572160 -0.000041 -0.000157 -0.000099
8 H -0.038378 5.100452 -2.021044 0.000038 0.000002 0.000037
9 C 1.601832 1.249206 -3.161479 0.000216 0.000032 -0.000152
10 O 2.651255 1.635082 -5.052793 -0.000083 0.000009 0.000072
11 N 1.220067 -0.883073 -1.633071 -0.000646 0.000473 0.000744
12 H 1.954656 -2.608386 -2.077763 0.000554 -0.000686 -0.000638
13 H -1.446512 -5.167170 2.991812 0.000000 0.000000 0.000000
atom: 13 xyz: 1(+) wall time: 11252.6 date: Wed Nov 29 21:12:37 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11254.5
Time prior to 1st pass: 11254.5
Total DFT energy = -522.559418888435
One electron energy = -1615.692906167628
Coulomb energy = 689.002355925865
Exchange-Corr. energy = -65.103390649332
Nuclear repulsion energy = 469.234522002660
Numeric. integr. density = 65.999998924958
Total iterative time = 66.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.002782 -0.001967 0.001258
2 N -0.962770 -1.682750 2.254610 0.000159 0.000283 -0.000140
3 O -2.698451 -0.858945 3.883298 0.000052 -0.000043 -0.000028
4 H -2.045183 -1.033002 5.618375 -0.000001 0.000003 -0.000011
5 C -0.165701 -0.254281 0.393757 0.000039 0.000123 0.000079
6 N -0.787386 2.349676 0.390119 0.000002 -0.000019 -0.000032
7 N 0.153599 3.209918 -1.572160 -0.000028 -0.000070 -0.000118
8 H -0.038378 5.100452 -2.021044 0.000034 0.000001 0.000047
9 C 1.601832 1.249206 -3.161479 0.000075 0.000147 0.000004
10 O 2.651255 1.635082 -5.052793 -0.000063 -0.000003 0.000036
11 N 1.220067 -0.883073 -1.633071 -0.000106 -0.000138 0.000014
12 H 1.954656 -2.608386 -2.067763 0.000042 0.000010 0.000014
13 H -1.436512 -5.167170 2.991812 0.002578 0.001673 -0.001123
atom: 13 xyz: 1(-) wall time: 11360.0 date: Wed Nov 29 21:14:25 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11361.9
Time prior to 1st pass: 11362.0
Total DFT energy = -522.559418827414
One electron energy = -1615.635693200541
Coulomb energy = 688.978376873591
Exchange-Corr. energy = -65.100304059036
Nuclear repulsion energy = 469.198201558571
Numeric. integr. density = 65.999998169125
Total iterative time = 67.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.002730 0.001917 -0.001268
2 N -0.962770 -1.682750 2.254610 -0.000255 -0.000191 0.000190
3 O -2.698451 -0.858945 3.883298 0.000069 -0.000024 -0.000050
4 H -2.045183 -1.033002 5.618375 -0.000016 -0.000003 0.000002
5 C -0.165701 -0.254281 0.393757 0.000106 0.000006 -0.000005
6 N -0.787386 2.349676 0.390119 -0.000007 -0.000005 -0.000019
7 N 0.153599 3.209918 -1.572160 -0.000039 -0.000080 -0.000109
8 H -0.038378 5.100452 -2.021044 0.000033 0.000005 0.000053
9 C 1.601832 1.249206 -3.161479 0.000087 0.000147 -0.000018
10 O 2.651255 1.635082 -5.052793 -0.000075 -0.000006 0.000058
11 N 1.220067 -0.883073 -1.633071 -0.000113 -0.000138 0.000037
12 H 1.954656 -2.608386 -2.067763 0.000038 0.000009 0.000015
13 H -1.456512 -5.167170 2.991812 -0.002557 -0.001638 0.001114
atom: 13 xyz: 2(+) wall time: 11467.7 date: Wed Nov 29 21:16:12 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11469.6
Time prior to 1st pass: 11469.7
Total DFT energy = -522.559421653723
One electron energy = -1615.709775823529
Coulomb energy = 689.009054556219
Exchange-Corr. energy = -65.103300075885
Nuclear repulsion energy = 469.244599689472
Numeric. integr. density = 65.999998857015
Total iterative time = 66.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.001396 -0.001585 0.000666
2 N -0.962770 -1.682750 2.254610 -0.000351 -0.000441 0.000269
3 O -2.698451 -0.858945 3.883298 0.000059 0.000027 -0.000047
4 H -2.045183 -1.033002 5.618375 -0.000010 -0.000014 -0.000026
5 C -0.165701 -0.254281 0.393757 0.000075 0.000066 0.000017
6 N -0.787386 2.349676 0.390119 0.000004 -0.000041 0.000007
7 N 0.153599 3.209918 -1.572160 -0.000022 -0.000078 -0.000131
8 H -0.038378 5.100452 -2.021044 0.000032 -0.000003 0.000049
9 C 1.601832 1.249206 -3.161479 0.000071 0.000147 0.000014
10 O 2.651255 1.635082 -5.052793 -0.000061 -0.000003 0.000032
11 N 1.220067 -0.883073 -1.633071 -0.000104 -0.000134 0.000007
12 H 1.954656 -2.608386 -2.067763 0.000037 0.000014 0.000020
13 H -1.446512 -5.157170 2.991812 0.001665 0.002046 -0.000877
atom: 13 xyz: 2(-) wall time: 11574.5 date: Wed Nov 29 21:17:59 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11576.4
Time prior to 1st pass: 11576.5
Total DFT energy = -522.559421285548
One electron energy = -1615.618899979192
Coulomb energy = 688.971728983096
Exchange-Corr. energy = -65.100390534342
Nuclear repulsion energy = 469.188140244890
Numeric. integr. density = 65.999998198804
Total iterative time = 66.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.001349 0.001585 -0.000697
2 N -0.962770 -1.682750 2.254610 0.000251 0.000523 -0.000213
3 O -2.698451 -0.858945 3.883298 0.000062 -0.000093 -0.000031
4 H -2.045183 -1.033002 5.618375 -0.000008 0.000015 0.000017
5 C -0.165701 -0.254281 0.393757 0.000071 0.000062 0.000057
6 N -0.787386 2.349676 0.390119 -0.000009 0.000018 -0.000057
7 N 0.153599 3.209918 -1.572160 -0.000045 -0.000072 -0.000096
8 H -0.038378 5.100452 -2.021044 0.000035 0.000008 0.000051
9 C 1.601832 1.249206 -3.161479 0.000090 0.000147 -0.000028
10 O 2.651255 1.635082 -5.052793 -0.000077 -0.000006 0.000061
11 N 1.220067 -0.883073 -1.633071 -0.000116 -0.000143 0.000044
12 H 1.954656 -2.608386 -2.067763 0.000042 0.000006 0.000009
13 H -1.446512 -5.177170 2.991812 -0.001645 -0.002049 0.000882
atom: 13 xyz: 3(+) wall time: 11680.4 date: Wed Nov 29 21:19:45 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11682.4
Time prior to 1st pass: 11682.4
Total DFT energy = -522.559428632098
One electron energy = -1615.645412109563
Coulomb energy = 688.982383619820
Exchange-Corr. energy = -65.101053223872
Nuclear repulsion energy = 469.204653081518
Numeric. integr. density = 65.999998384003
Total iterative time = 66.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 0.001145 0.000889 -0.000591
2 N -0.962770 -1.682750 2.254610 -0.000091 0.000056 -0.000023
3 O -2.698451 -0.858945 3.883298 0.000058 -0.000023 -0.000046
4 H -2.045183 -1.033002 5.618375 -0.000013 -0.000032 0.000000
5 C -0.165701 -0.254281 0.393757 0.000099 -0.000000 0.000049
6 N -0.787386 2.349676 0.390119 0.000022 0.000052 -0.000051
7 N 0.153599 3.209918 -1.572160 -0.000054 -0.000075 -0.000086
8 H -0.038378 5.100452 -2.021044 0.000030 0.000009 0.000049
9 C 1.601832 1.249206 -3.161479 0.000092 0.000136 -0.000019
10 O 2.651255 1.635082 -5.052793 -0.000076 -0.000003 0.000058
11 N 1.220067 -0.883073 -1.633071 -0.000125 -0.000124 0.000034
12 H 1.954656 -2.608386 -2.067763 0.000042 0.000008 0.000020
13 H -1.446512 -5.167170 3.001812 -0.001129 -0.000891 0.000606
atom: 13 xyz: 3(-) wall time: 11788.5 date: Wed Nov 29 21:21:33 2023
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Caching 1-el integrals
Time after variat. SCF: 11790.5
Time prior to 1st pass: 11790.5
Total DFT energy = -522.559428948573
One electron energy = -1615.682998003759
Coulomb energy = 688.998272077558
Exchange-Corr. energy = -65.102627513451
Nuclear repulsion energy = 469.227924491079
Numeric. integr. density = 65.999998625685
Total iterative time = 66.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 O -0.096244 -4.051911 2.360383 -0.001155 -0.000877 0.000527
2 N -0.962770 -1.682750 2.254610 -0.000007 0.000032 0.000077
3 O -2.698451 -0.858945 3.883298 0.000063 -0.000044 -0.000032
4 H -2.045183 -1.033002 5.618375 -0.000005 0.000033 -0.000010
5 C -0.165701 -0.254281 0.393757 0.000047 0.000129 0.000025
6 N -0.787386 2.349676 0.390119 -0.000027 -0.000076 0.000000
7 N 0.153599 3.209918 -1.572160 -0.000013 -0.000074 -0.000142
8 H -0.038378 5.100452 -2.021044 0.000037 -0.000003 0.000052
9 C 1.601832 1.249206 -3.161479 0.000069 0.000158 0.000005
10 O 2.651255 1.635082 -5.052793 -0.000062 -0.000006 0.000035
11 N 1.220067 -0.883073 -1.633071 -0.000094 -0.000153 0.000017
12 H 1.954656 -2.608386 -2.067763 0.000037 0.000012 0.000009
13 H -1.446512 -5.167170 2.981812 0.001108 0.000870 -0.000563
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.3855 0.0916 -0.1608 -0.1116 0.0224 0.0449 -0.0141 0.0378
2 0.0916 0.4904 -0.1227 0.0716 -0.2740 0.0427 0.0223 -0.0187
3 -0.1608 -0.1227 0.1189 0.0337 0.0513 -0.0753 0.0118 -0.0329
4 -0.1116 0.0716 0.0337 0.3524 -0.0372 -0.2832 -0.1543 0.0577
5 0.0224 -0.2740 0.0513 -0.0372 0.6654 -0.2190 0.0561 -0.0996
6 0.0449 0.0427 -0.0753 -0.2832 -0.2190 0.6262 0.0728 -0.0065
7 -0.0141 0.0223 0.0118 -0.1543 0.0561 0.0728 0.2870 -0.1131
8 0.0378 -0.0187 -0.0329 0.0577 -0.0996 -0.0065 -0.1131 0.1136
9 0.0054 -0.0175 0.0088 0.1148 -0.0178 -0.1929 0.0211 -0.0036
10 -0.0012 0.0031 -0.0018 0.0017 -0.0092 0.0555 -0.1013 0.0335
11 -0.0007 -0.0002 0.0024 -0.0044 -0.0015 -0.0211 0.0357 -0.0161
12 -0.0022 0.0002 0.0024 0.0065 0.0030 -0.0335 -0.1260 0.0307
13 0.0102 0.0206 -0.0125 -0.1060 -0.0612 0.1180 -0.0153 -0.0102
14 -0.0025 -0.0721 0.0425 -0.0324 -0.2021 0.1229 -0.0149 0.0168
15 -0.0090 0.0057 0.0024 0.1186 0.1623 -0.2861 0.0148 0.0045
16 0.0055 -0.0009 0.0029 -0.0022 -0.0142 -0.0047 -0.0021 -0.0049
17 -0.0050 0.0224 -0.0076 -0.0216 -0.0570 0.0545 0.0097 -0.0050
18 0.0103 -0.0065 0.0004 -0.0068 0.0482 -0.0184 -0.0045 0.0020
19 0.0034 -0.0103 0.0038 0.0116 0.0129 -0.0145 -0.0092 0.0022
20 -0.0018 -0.0034 0.0038 0.0089 -0.0066 -0.0086 -0.0014 0.0015
21 -0.0033 0.0129 -0.0041 -0.0086 -0.0218 0.0287 0.0055 0.0006
22 -0.0007 -0.0021 -0.0000 0.0024 0.0005 -0.0013 -0.0009 0.0003
23 -0.0008 0.0034 -0.0015 -0.0020 -0.0030 0.0050 0.0015 0.0000
24 0.0006 -0.0020 -0.0002 0.0004 0.0023 0.0003 -0.0018 0.0004
25 0.0009 0.0051 -0.0021 -0.0081 -0.0069 0.0126 0.0048 0.0005
26 0.0030 -0.0077 0.0035 0.0131 0.0073 -0.0287 0.0004 0.0013
27 -0.0000 -0.0039 0.0024 0.0036 0.0076 -0.0099 -0.0007 0.0003
28 -0.0013 -0.0001 0.0003 0.0019 0.0031 -0.0030 -0.0003 -0.0008
29 -0.0041 0.0074 -0.0015 -0.0029 -0.0002 0.0053 0.0049 -0.0020
30 0.0015 -0.0001 -0.0005 -0.0005 -0.0053 0.0038 -0.0009 0.0007
31 0.0035 -0.0128 -0.0003 -0.0084 0.0033 0.0207 -0.0028 0.0026
32 0.0005 -0.0006 -0.0006 -0.0153 0.0163 0.0211 -0.0047 -0.0007
33 -0.0040 0.0112 -0.0002 0.0227 -0.0070 -0.0379 0.0125 0.0003
34 -0.0004 0.0003 -0.0011 0.0002 0.0008 0.0016 0.0006 -0.0002
35 0.0029 -0.0108 0.0024 0.0025 0.0068 -0.0044 -0.0069 0.0008
36 -0.0020 0.0021 -0.0001 0.0011 -0.0037 0.0008 0.0010 0.0002
37 -0.2756 -0.1942 0.1263 0.0207 0.0237 -0.0165 -0.0009 -0.0010
38 -0.1373 -0.1585 0.0682 -0.0301 -0.0482 0.0241 -0.0001 0.0060
39 0.1150 0.0883 -0.0559 -0.0042 0.0012 -0.0050 -0.0003 0.0010
9 10 11 12 13 14 15 16
1 0.0054 -0.0012 -0.0007 -0.0022 0.0102 -0.0025 -0.0090 0.0055
2 -0.0175 0.0031 -0.0002 0.0002 0.0206 -0.0721 0.0057 -0.0009
3 0.0088 -0.0018 0.0024 0.0024 -0.0125 0.0425 0.0024 0.0029
4 0.1148 0.0017 -0.0044 0.0065 -0.1060 -0.0324 0.1186 -0.0022
5 -0.0178 -0.0092 -0.0015 0.0030 -0.0612 -0.2021 0.1623 -0.0142
6 -0.1929 0.0555 -0.0211 -0.0335 0.1180 0.1229 -0.2861 -0.0047
7 0.0211 -0.1013 0.0357 -0.1260 -0.0153 -0.0149 0.0148 -0.0021
8 -0.0036 0.0335 -0.0161 0.0307 -0.0102 0.0168 0.0045 -0.0049
9 0.5910 -0.1809 0.0501 -0.3687 0.0262 0.0014 -0.0312 0.0007
10 -0.1809 0.1019 -0.0318 0.1232 -0.0014 0.0070 0.0039 0.0002
11 0.0501 -0.0318 0.0184 -0.0299 -0.0005 0.0045 0.0014 0.0001
12 -0.3687 0.1232 -0.0299 0.3985 -0.0001 -0.0053 -0.0014 0.0001
13 0.0262 -0.0014 -0.0005 -0.0001 0.3537 -0.0282 -0.3236 -0.0833
14 0.0014 0.0070 0.0045 -0.0053 -0.0282 0.6098 -0.1494 0.0366
15 -0.0312 0.0039 0.0014 -0.0014 -0.3236 -0.1494 0.7272 0.0175
16 0.0007 0.0002 0.0001 0.0001 -0.0833 0.0366 0.0175 0.2326
17 -0.0137 -0.0010 -0.0024 0.0034 0.0704 -0.1404 -0.0835 -0.0057
18 0.0055 0.0004 0.0022 -0.0030 0.0054 -0.0317 -0.0626 -0.2531
19 0.0068 0.0012 0.0007 -0.0001 0.0018 -0.0292 0.0095 -0.1348
20 0.0011 0.0000 -0.0004 0.0001 -0.0166 -0.0805 0.0638 -0.0387
21 -0.0099 -0.0005 -0.0016 0.0023 0.0092 0.0803 -0.0475 0.1858
22 0.0017 0.0001 0.0002 0.0003 0.0102 0.0012 0.0097 -0.0058
23 -0.0020 -0.0002 -0.0003 0.0008 0.0041 0.0048 -0.0020 -0.0063
24 0.0018 0.0002 0.0002 0.0006 0.0120 0.0017 -0.0048 -0.0081
25 -0.0015 -0.0007 -0.0006 0.0013 -0.0193 -0.0015 0.0160 0.0024
26 -0.0012 0.0011 0.0007 0.0005 -0.0507 0.0188 0.0714 0.0065
27 0.0046 0.0001 0.0007 -0.0015 0.0351 -0.0104 -0.0646 0.0358
28 0.0007 -0.0001 0.0003 -0.0013 0.0063 -0.0069 0.0027 -0.0062
29 -0.0022 -0.0011 -0.0003 -0.0022 0.0071 -0.0137 -0.0036 0.0023
30 -0.0021 0.0004 -0.0003 0.0019 -0.0041 0.0190 0.0061 0.0027
31 0.0113 -0.0004 0.0012 -0.0001 -0.1357 0.0524 0.1224 -0.0016
32 0.0097 -0.0013 -0.0009 0.0028 0.0670 -0.1556 -0.0638 0.0318
33 -0.0102 -0.0004 -0.0013 0.0019 0.1232 -0.0404 -0.2303 0.0111
34 -0.0015 0.0002 -0.0001 0.0001 -0.0097 0.0114 0.0010 0.0011
35 0.0062 0.0006 0.0006 0.0011 0.0051 0.0053 -0.0142 0.0015
36 -0.0009 -0.0002 -0.0002 -0.0005 0.0038 -0.0235 -0.0018 0.0045
37 0.0011 0.0008 0.0003 -0.0006 -0.0033 0.0058 0.0042 0.0005
38 -0.0008 -0.0001 -0.0015 -0.0022 0.0002 0.0002 -0.0020 0.0007
39 -0.0007 -0.0004 -0.0033 0.0005 0.0026 -0.0064 0.0012 0.0025
17 18 19 20 21 22 23 24
1 -0.0050 0.0103 0.0034 -0.0018 -0.0033 -0.0007 -0.0008 0.0006
2 0.0224 -0.0065 -0.0103 -0.0034 0.0129 -0.0021 0.0034 -0.0020
3 -0.0076 0.0004 0.0038 0.0038 -0.0041 -0.0000 -0.0015 -0.0002
4 -0.0216 -0.0068 0.0116 0.0089 -0.0086 0.0024 -0.0020 0.0004
5 -0.0570 0.0482 0.0129 -0.0066 -0.0218 0.0005 -0.0030 0.0023
6 0.0545 -0.0184 -0.0145 -0.0086 0.0287 -0.0013 0.0050 0.0003
7 0.0097 -0.0045 -0.0092 -0.0014 0.0055 -0.0009 0.0015 -0.0018
8 -0.0050 0.0020 0.0022 0.0015 0.0006 0.0003 0.0000 0.0004
9 -0.0137 0.0055 0.0068 0.0011 -0.0099 0.0017 -0.0020 0.0018
10 -0.0010 0.0004 0.0012 0.0000 -0.0005 0.0001 -0.0002 0.0002
11 -0.0024 0.0022 0.0007 -0.0004 -0.0016 0.0002 -0.0003 0.0002
12 0.0034 -0.0030 -0.0001 0.0001 0.0023 0.0003 0.0008 0.0006
13 0.0704 0.0054 0.0018 -0.0166 0.0092 0.0102 0.0041 0.0120
14 -0.1404 -0.0317 -0.0292 -0.0805 0.0803 0.0012 0.0048 0.0017
15 -0.0835 -0.0626 0.0095 0.0638 -0.0475 0.0097 -0.0020 -0.0048
16 -0.0057 -0.2531 -0.1348 -0.0387 0.1858 -0.0058 -0.0063 -0.0081
17 0.4196 -0.1273 -0.0400 -0.2081 0.1479 -0.0218 -0.0046 0.0371
18 -0.1273 0.5623 0.1772 0.1329 -0.4165 -0.0028 0.0078 -0.0142
19 -0.0400 0.1772 0.2295 -0.0066 -0.2084 -0.0489 0.0431 0.0119
20 -0.2081 0.1329 -0.0066 0.8278 -0.2860 0.0526 -0.3755 0.0485
21 0.1479 -0.4165 -0.2084 -0.2860 0.5810 0.0071 0.0678 -0.0715
22 -0.0218 -0.0028 -0.0489 0.0526 0.0071 0.0400 -0.0380 -0.0072
23 -0.0046 0.0078 0.0431 -0.3755 0.0678 -0.0380 0.3752 -0.0788
24 0.0371 -0.0142 0.0119 0.0485 -0.0715 -0.0072 -0.0788 0.0713
25 -0.0186 0.0456 -0.0405 -0.0278 -0.0365 0.0066 -0.0005 -0.0092
26 0.0339 -0.0135 -0.0120 -0.1088 0.0341 0.0049 -0.0007 -0.0066
27 0.0247 -0.0467 -0.0433 0.0630 -0.0224 -0.0109 0.0015 0.0189
28 0.0096 0.0007 -0.0122 0.0138 0.0438 -0.0021 0.0007 0.0011
29 -0.0095 -0.0009 0.0118 0.0254 -0.0227 -0.0021 0.0024 0.0020
30 -0.0148 -0.0026 0.0456 -0.0267 -0.0461 0.0021 -0.0017 -0.0043
31 0.0355 0.0052 -0.0010 0.0239 0.0076 -0.0006 -0.0044 0.0045
32 -0.0463 -0.0301 0.0261 -0.0717 -0.0087 0.0042 -0.0056 -0.0046
33 -0.0282 0.0061 0.0036 -0.0046 0.0032 0.0011 0.0047 -0.0024
34 0.0011 0.0044 0.0027 -0.0034 0.0020 0.0008 0.0005 -0.0006
35 0.0071 -0.0042 -0.0005 -0.0047 0.0043 0.0004 -0.0030 0.0009
36 -0.0032 -0.0017 0.0010 0.0082 -0.0019 -0.0005 0.0004 0.0012
37 -0.0007 -0.0006 0.0005 0.0005 -0.0005 0.0000 -0.0002 -0.0003
38 -0.0029 0.0032 0.0011 -0.0003 -0.0018 -0.0002 -0.0005 -0.0001
39 0.0064 -0.0025 -0.0021 -0.0000 0.0028 -0.0004 0.0006 -0.0001
25 26 27 28 29 30 31 32
1 0.0009 0.0030 -0.0000 -0.0013 -0.0041 0.0015 0.0035 0.0005
2 0.0051 -0.0077 -0.0039 -0.0001 0.0074 -0.0001 -0.0128 -0.0006
3 -0.0021 0.0035 0.0024 0.0003 -0.0015 -0.0005 -0.0003 -0.0006
4 -0.0081 0.0131 0.0036 0.0019 -0.0029 -0.0005 -0.0084 -0.0153
5 -0.0069 0.0073 0.0076 0.0031 -0.0002 -0.0053 0.0033 0.0163
6 0.0126 -0.0287 -0.0099 -0.0030 0.0053 0.0038 0.0207 0.0211
7 0.0048 0.0004 -0.0007 -0.0003 0.0049 -0.0009 -0.0028 -0.0047
8 0.0005 0.0013 0.0003 -0.0008 -0.0020 0.0007 0.0026 -0.0007
9 -0.0015 -0.0012 0.0046 0.0007 -0.0022 -0.0021 0.0113 0.0097
10 -0.0007 0.0011 0.0001 -0.0001 -0.0011 0.0004 -0.0004 -0.0013
11 -0.0006 0.0007 0.0007 0.0003 -0.0003 -0.0003 0.0012 -0.0009
12 0.0013 0.0005 -0.0015 -0.0013 -0.0022 0.0019 -0.0001 0.0028
13 -0.0193 -0.0507 0.0351 0.0063 0.0071 -0.0041 -0.1357 0.0670
14 -0.0015 0.0188 -0.0104 -0.0069 -0.0137 0.0190 0.0524 -0.1556
15 0.0160 0.0714 -0.0646 0.0027 -0.0036 0.0061 0.1224 -0.0638
16 0.0024 0.0065 0.0358 -0.0062 0.0023 0.0027 -0.0016 0.0318
17 -0.0186 0.0339 0.0247 0.0096 -0.0095 -0.0148 0.0355 -0.0463
18 0.0456 -0.0135 -0.0467 0.0007 -0.0009 -0.0026 0.0052 -0.0301
19 -0.0405 -0.0120 -0.0433 -0.0122 0.0118 0.0456 -0.0010 0.0261
20 -0.0278 -0.1088 0.0630 0.0138 0.0254 -0.0267 0.0239 -0.0717
21 -0.0365 0.0341 -0.0224 0.0438 -0.0227 -0.0461 0.0076 -0.0087
22 0.0066 0.0049 -0.0109 -0.0021 -0.0021 0.0021 -0.0006 0.0042
23 -0.0005 -0.0007 0.0015 0.0007 0.0024 -0.0017 -0.0044 -0.0056
24 -0.0092 -0.0066 0.0189 0.0011 0.0020 -0.0043 0.0045 -0.0046
25 0.3710 0.0931 -0.3737 -0.2494 -0.0629 0.3339 -0.0700 0.0085
26 0.0931 0.3725 -0.2393 -0.0721 -0.1218 0.1419 0.0218 -0.1865
27 -0.3737 -0.2393 0.8843 0.3383 0.1291 -0.6718 0.0178 0.0414
28 -0.2494 -0.0721 0.3383 0.2584 0.0717 -0.4072 0.0019 -0.0191
29 -0.0629 -0.1218 0.1291 0.0717 0.1020 -0.1485 -0.0292 0.0009
30 0.3339 0.1419 -0.6718 -0.4072 -0.1485 0.7625 0.0340 0.0374
31 -0.0700 0.0218 0.0178 0.0019 -0.0292 0.0340 0.2953 -0.2262
32 0.0085 -0.1865 0.0414 -0.0191 0.0009 0.0374 -0.2262 0.8031
33 0.0258 0.0237 -0.1037 0.0261 0.0526 -0.0504 -0.2764 0.0540
34 0.0047 -0.0030 -0.0107 -0.0014 0.0000 0.0008 -0.0788 0.1303
35 0.0044 -0.0152 -0.0018 -0.0023 0.0016 0.0027 0.1308 -0.3474
36 -0.0136 0.0115 0.0144 0.0017 -0.0013 -0.0031 0.0536 -0.0609
37 -0.0006 -0.0000 0.0011 0.0006 0.0002 -0.0011 0.0004 -0.0000
38 -0.0010 0.0000 0.0021 0.0008 0.0001 -0.0015 0.0006 0.0004
39 0.0012 -0.0011 -0.0012 -0.0007 0.0002 0.0011 -0.0016 0.0014
33 34 35 36 37 38 39
1 -0.0040 -0.0004 0.0029 -0.0020 -0.2756 -0.1373 0.1150
2 0.0112 0.0003 -0.0108 0.0021 -0.1942 -0.1585 0.0883
3 -0.0002 -0.0011 0.0024 -0.0001 0.1263 0.0682 -0.0559
4 0.0227 0.0002 0.0025 0.0011 0.0207 -0.0301 -0.0042
5 -0.0070 0.0008 0.0068 -0.0037 0.0237 -0.0482 0.0012
6 -0.0379 0.0016 -0.0044 0.0008 -0.0165 0.0241 -0.0050
7 0.0125 0.0006 -0.0069 0.0010 -0.0009 -0.0001 -0.0003
8 0.0003 -0.0002 0.0008 0.0002 -0.0010 0.0060 0.0010
9 -0.0102 -0.0015 0.0062 -0.0009 0.0011 -0.0008 -0.0007
10 -0.0004 0.0002 0.0006 -0.0002 0.0008 -0.0001 -0.0004
11 -0.0013 -0.0001 0.0006 -0.0002 0.0003 -0.0015 -0.0033
12 0.0019 0.0001 0.0011 -0.0005 -0.0006 -0.0022 0.0005
13 0.1232 -0.0097 0.0051 0.0038 -0.0033 0.0002 0.0026
14 -0.0404 0.0114 0.0053 -0.0235 0.0058 0.0002 -0.0064
15 -0.2303 0.0010 -0.0142 -0.0018 0.0042 -0.0020 0.0012
16 0.0111 0.0011 0.0015 0.0045 0.0005 0.0007 0.0025
17 -0.0282 0.0011 0.0071 -0.0032 -0.0007 -0.0029 0.0064
18 0.0061 0.0044 -0.0042 -0.0017 -0.0006 0.0032 -0.0025
19 0.0036 0.0027 -0.0005 0.0010 0.0005 0.0011 -0.0021
20 -0.0046 -0.0034 -0.0047 0.0082 0.0005 -0.0003 -0.0000
21 0.0032 0.0020 0.0043 -0.0019 -0.0005 -0.0018 0.0028
22 0.0011 0.0008 0.0004 -0.0005 0.0000 -0.0002 -0.0004
23 0.0047 0.0005 -0.0030 0.0004 -0.0002 -0.0005 0.0006
24 -0.0024 -0.0006 0.0009 0.0012 -0.0003 -0.0001 -0.0001
25 0.0258 0.0047 0.0044 -0.0136 -0.0006 -0.0010 0.0012
26 0.0237 -0.0030 -0.0152 0.0115 -0.0000 0.0000 -0.0011
27 -0.1037 -0.0107 -0.0018 0.0144 0.0011 0.0021 -0.0012
28 0.0261 -0.0014 -0.0023 0.0017 0.0006 0.0008 -0.0007
29 0.0526 0.0000 0.0016 -0.0013 0.0002 0.0001 0.0002
30 -0.0504 0.0008 0.0027 -0.0031 -0.0011 -0.0015 0.0011
31 -0.2764 -0.0788 0.1308 0.0536 0.0004 0.0006 -0.0016
32 0.0540 0.1303 -0.3474 -0.0609 -0.0000 0.0004 0.0014
33 0.4946 0.0552 -0.0629 -0.0715 -0.0012 -0.0019 0.0009
34 0.0552 0.0799 -0.1373 -0.0514 0.0002 -0.0002 0.0002
35 -0.0629 -0.1373 0.3593 0.0695 0.0000 0.0004 -0.0002
36 -0.0715 -0.0514 0.0695 0.0647 -0.0000 0.0006 0.0005
37 -0.0012 0.0002 0.0000 -0.0000 0.2568 0.1655 -0.1119
38 -0.0019 -0.0002 0.0004 0.0006 0.1655 0.2048 -0.0880
39 0.0009 0.0002 -0.0002 0.0005 -0.1119 -0.0880 0.0584
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = -0.1136 [ -0.5458]
d_dipole_x/ = -0.2142 [ -1.0287]
d_dipole_x/ = 0.0766 [ 0.3677]
d_dipole_x/ = 0.4722 [ 2.2683]
d_dipole_x/ = -0.1198 [ -0.5753]
d_dipole_x/ = -0.3886 [ -1.8667]
d_dipole_x/ = -0.3051 [ -1.4656]
d_dipole_x/ = -0.1042 [ -0.5003]
d_dipole_x/ = 0.5320 [ 2.5553]
d_dipole_x/ = 0.3296 [ 1.5833]
d_dipole_x/ = 0.1333 [ 0.6402]
d_dipole_x/ = -0.1590 [ -0.7637]
d_dipole_x/ = 0.6039 [ 2.9005]
d_dipole_x/ = -0.2245 [ -1.0783]
d_dipole_x/ = -0.3118 [ -1.4977]
d_dipole_x/ = 0.0122 [ 0.0587]
d_dipole_x/ = 0.2408 [ 1.1565]
d_dipole_x/ = -0.1291 [ -0.6200]
d_dipole_x/ = -0.0990 [ -0.4757]
d_dipole_x/ = 0.1105 [ 0.5309]
d_dipole_x/ = 0.2459 [ 1.1812]
d_dipole_x/ = 0.2601 [ 1.2495]
d_dipole_x/ = 0.0087 [ 0.0420]
d_dipole_x/ = 0.0219 [ 0.1052]
d_dipole_x/ = 0.8178 [ 3.9282]
d_dipole_x/ = -0.0081 [ -0.0389]
d_dipole_x/ = -0.4831 [ -2.3203]
d_dipole_x/ = -0.3081 [ -1.4798]
d_dipole_x/ = 0.1089 [ 0.5232]
d_dipole_x/ = 0.2050 [ 0.9849]
d_dipole_x/ = -0.5383 [ -2.5856]
d_dipole_x/ = -0.0098 [ -0.0470]
d_dipole_x/ = 0.4984 [ 2.3940]
d_dipole_x/ = 0.3637 [ 1.7469]
d_dipole_x/ = -0.1613 [ -0.7747]
d_dipole_x/ = 0.0430 [ 0.2067]
d_dipole_x/ = 0.3501 [ 1.6817]
d_dipole_x/ = 0.1255 [ 0.6026]
d_dipole_x/ = -0.0457 [ -0.2195]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.0716 [ 0.3440]
d_dipole_y/ = -1.3673 [ -6.5674]
d_dipole_y/ = 0.4069 [ 1.9542]
d_dipole_y/ = -0.0024 [ -0.0114]
d_dipole_y/ = 1.3943 [ 6.6971]
d_dipole_y/ = -0.5466 [ -2.6256]
d_dipole_y/ = -0.1335 [ -0.6414]
d_dipole_y/ = -0.3345 [ -1.6065]
d_dipole_y/ = 0.2701 [ 1.2974]
d_dipole_y/ = 0.1247 [ 0.5990]
d_dipole_y/ = 0.4407 [ 2.1166]
d_dipole_y/ = -0.0848 [ -0.4074]
d_dipole_y/ = 0.0778 [ 0.3738]
d_dipole_y/ = -0.5875 [ -2.8219]
d_dipole_y/ = 0.1986 [ 0.9541]
d_dipole_y/ = 0.0859 [ 0.4124]
d_dipole_y/ = 0.7677 [ 3.6876]
d_dipole_y/ = -0.5323 [ -2.5567]
d_dipole_y/ = -0.3501 [ -1.6814]
d_dipole_y/ = -0.2623 [ -1.2597]
d_dipole_y/ = 0.6094 [ 2.9271]
d_dipole_y/ = -0.0446 [ -0.2143]
d_dipole_y/ = 0.6794 [ 3.2632]
d_dipole_y/ = -0.1321 [ -0.6347]
d_dipole_y/ = 0.1397 [ 0.6712]
d_dipole_y/ = 0.8598 [ 4.1298]
d_dipole_y/ = -0.3818 [ -1.8337]
d_dipole_y/ = -0.0564 [ -0.2708]
d_dipole_y/ = -0.1007 [ -0.4838]
d_dipole_y/ = 0.1327 [ 0.6375]
d_dipole_y/ = -0.2179 [ -1.0467]
d_dipole_y/ = -0.7431 [ -3.5692]
d_dipole_y/ = 0.4073 [ 1.9563]
d_dipole_y/ = -0.0766 [ -0.3681]
d_dipole_y/ = 0.2612 [ 1.2546]
d_dipole_y/ = 0.1494 [ 0.7175]
d_dipole_y/ = 0.1926 [ 0.9252]
d_dipole_y/ = 0.6469 [ 3.1074]
d_dipole_y/ = -0.2572 [ -1.2353]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0079 [ 0.0378]
d_dipole_z/ = 0.8788 [ 4.2209]
d_dipole_z/ = -0.5353 [ -2.5710]
d_dipole_z/ = -0.4904 [ -2.3556]
d_dipole_z/ = -0.4497 [ -2.1600]
d_dipole_z/ = 0.8674 [ 4.1664]
d_dipole_z/ = 0.4901 [ 2.3540]
d_dipole_z/ = 0.1236 [ 0.5934]
d_dipole_z/ = -0.9891 [ -4.7511]
d_dipole_z/ = -0.1193 [ -0.5730]
d_dipole_z/ = -0.1339 [ -0.6430]
d_dipole_z/ = 0.7665 [ 3.6818]
d_dipole_z/ = -0.4121 [ -1.9792]
d_dipole_z/ = 0.7842 [ 3.7665]
d_dipole_z/ = 0.8382 [ 4.0260]
d_dipole_z/ = -0.0476 [ -0.2286]
d_dipole_z/ = -0.6813 [ -3.2724]
d_dipole_z/ = 0.4304 [ 2.0673]
d_dipole_z/ = 0.5287 [ 2.5392]
d_dipole_z/ = -0.0206 [ -0.0987]
d_dipole_z/ = -0.4967 [ -2.3857]
d_dipole_z/ = 0.1054 [ 0.5065]
d_dipole_z/ = -0.1708 [ -0.8204]
d_dipole_z/ = 0.3336 [ 1.6023]
d_dipole_z/ = -0.5753 [ -2.7634]
d_dipole_z/ = -0.1274 [ -0.6119]
d_dipole_z/ = 1.4575 [ 7.0007]
d_dipole_z/ = 0.2318 [ 1.1132]
d_dipole_z/ = -0.2130 [ -1.0231]
d_dipole_z/ = -0.5698 [ -2.7370]
d_dipole_z/ = 0.6788 [ 3.2605]
d_dipole_z/ = 0.2320 [ 1.1142]
d_dipole_z/ = -1.1671 [ -5.6060]
d_dipole_z/ = 0.0165 [ 0.0793]
d_dipole_z/ = 0.2979 [ 1.4308]
d_dipole_z/ = 0.2044 [ 0.9820]
d_dipole_z/ = -0.0740 [ -0.3556]
d_dipole_z/ = -0.1707 [ -0.8198]
d_dipole_z/ = 0.5828 [ 2.7991]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-180060.movecs
Vibrational analysis via the FX method
See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross
Vib: Default input used
Nuclear Hessian passed symmetry test
---------------------------- Atom information ----------------------------
atom # X Y Z mass
--------------------------------------------------------------------------
O 1 -9.6243750D-02 -4.0519107D+00 2.3603832D+00 1.5994910D+01
N 2 -9.6277024D-01 -1.6827505D+00 2.2546102D+00 1.4003070D+01
O 3 -2.6984512D+00 -8.5894490D-01 3.8832976D+00 1.5994910D+01
H 4 -2.0451834D+00 -1.0330022D+00 5.6183747D+00 1.0078250D+00
C 5 -1.6570052D-01 -2.5428103D-01 3.9375724D-01 1.2000000D+01
N 6 -7.8738641D-01 2.3496765D+00 3.9011915D-01 1.4003070D+01
N 7 1.5359920D-01 3.2099181D+00 -1.5721599D+00 1.4003070D+01
H 8 -3.8378405D-02 5.1004521D+00 -2.0210439D+00 1.0078250D+00
C 9 1.6018324D+00 1.2492063D+00 -3.1614795D+00 1.2000000D+01
O 10 2.6512550D+00 1.6350821D+00 -5.0527926D+00 1.5994910D+01
N 11 1.2200673D+00 -8.8307331D-01 -1.6330714D+00 1.4003070D+01
H 12 1.9546556D+00 -2.6083859D+00 -2.0677627D+00 1.0078250D+00
H 13 -1.4465119D+00 -5.1671704D+00 2.9918120D+00 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.41045D+01
2 5.72651D+00 3.06580D+01
3 -1.00539D+01 -7.66812D+00 7.43163D+00
4 -7.45782D+00 4.78502D+00 2.25132D+00 2.51686D+01
5 1.49836D+00 -1.83073D+01 3.42554D+00 -2.65794D+00 4.75194D+01
6 2.99820D+00 2.85446D+00 -5.03430D+00 -2.02243D+01 -1.56405D+01 4.47202D+01
7 -8.82167D-01 1.39147D+00 7.37919D-01 -1.03082D+01 3.74905D+00 4.86514D+00 1.79444D+01
8 2.36399D+00 -1.16796D+00 -2.05620D+00 3.85820D+00 -6.65328D+00 -4.31824D-01 -7.07068D+00 7.10154D+00
9 3.40078D-01 -1.09530D+00 5.52624D-01 7.67405D+00 -1.18776D+00 -1.28883D+01 1.31705D+00 -2.23971D-01 3.69516D+01
10 -3.07855D-01 7.72345D-01 -4.57577D-01 4.49845D-01 -2.43979D+00 1.47667D+01 -2.52311D+01 8.34726D+00 -4.50452D+01 1.01108D+02
11 -1.75024D-01 -3.78905D-02 5.97636D-01 -1.17605D+00 -4.09809D-01 -5.61763D+00 8.88419D+00 -4.01489D+00 1.24771D+01 -3.15400D+01
12 -5.49364D-01 4.11837D-02 6.04233D-01 1.71845D+00 8.02704D-01 -8.92806D+00 -3.13774D+01 7.64911D+00 -9.18382D+01 1.22255D+02
13 7.37011D-01 1.48356D+00 -9.01881D-01 -8.17569D+00 -4.72091D+00 9.10388D+00 -1.10249D+00 -7.35149D-01 1.89022D+00 -3.89536D-01
14 -1.77305D-01 -5.20656D+00 3.06418D+00 -2.50231D+00 -1.55903D+01 9.48140D+00 -1.07237D+00 1.20936D+00 1.03344D-01 2.02218D+00
15 -6.46643D-01 4.12631D-01 1.71233D-01 9.15276D+00 1.25195D+01 -2.20690D+01 1.06644D+00 3.26512D-01 -2.25392D+00 1.11209D+00
16 3.64868D-01 -6.17909D-02 1.95497D-01 -1.59978D-01 -1.01574D+00 -3.35083D-01 -1.43591D-01 -3.26388D-01 4.80625D-02 4.46270D-02
17 -3.34670D-01 1.49723D+00 -5.09785D-01 -1.53917D+00 -4.06780D+00 3.89523D+00 6.48934D-01 -3.35561D-01 -9.18534D-01 -2.53707D-01
18 6.88975D-01 -4.37309D-01 2.51719D-02 -4.83710D-01 3.44280D+00 -1.31127D+00 -2.98197D-01 1.33916D-01 3.67303D-01 1.07654D-01
19 2.25095D-01 -6.87763D-01 2.55618D-01 8.27100D-01 9.23935D-01 -1.03795D+00 -6.11765D-01 1.49181D-01 4.56380D-01 3.23602D-01
20 -1.22370D-01 -2.29779D-01 2.55773D-01 6.34463D-01 -4.68694D-01 -6.16094D-01 -9.42510D-02 1.01007D-01 7.62475D-02 8.47785D-03
21 -2.23058D-01 8.58742D-01 -2.76327D-01 -6.16472D-01 -1.55373D+00 2.04827D+00 3.67693D-01 4.29099D-02 -6.58425D-01 -1.42446D-01
22 -1.67501D-01 -5.14446D-01 -8.65811D-03 6.26299D-01 1.37257D-01 -3.56325D-01 -2.20892D-01 7.73904D-02 4.21223D-01 1.01959D-01
23 -1.97120D-01 8.40567D-01 -3.76032D-01 -5.41797D-01 -7.87792D-01 1.31975D+00 3.67081D-01 3.70812D-03 -4.98220D-01 -2.13713D-01
24 1.61845D-01 -4.98115D-01 -5.43888D-02 9.70515D-02 6.06295D-01 7.28301D-02 -4.50699D-01 8.89603D-02 4.55714D-01 2.11126D-01
25 6.83433D-02 3.70045D-01 -1.53127D-01 -6.23250D-01 -5.31788D-01 9.71148D-01 3.46172D-01 3.95491D-02 -1.10542D-01 -2.10816D-01
26 2.19238D-01 -5.58168D-01 2.53914D-01 1.00744D+00 5.60433D-01 -2.21634D+00 2.66429D-02 9.45074D-02 -8.71245D-02 3.13589D-01
27 -9.88568D-04 -2.78251D-01 1.74458D-01 2.78673D-01 5.82518D-01 -7.64726D-01 -5.30945D-02 2.45495D-02 3.31766D-01 2.47307D-02
28 -8.05285D-02 -7.83959D-03 1.69831D-02 1.24583D-01 2.07746D-01 -1.98748D-01 -1.56997D-02 -4.80886D-02 4.15067D-02 -2.11452D-02
29 -2.59133D-01 4.61811D-01 -9.39299D-02 -1.92575D-01 -1.25937D-02 3.52140D-01 3.07059D-01 -1.24235D-01 -1.34571D-01 -2.65938D-01
30 9.30702D-02 -5.41843D-03 -3.26357D-02 -3.44319D-02 -3.54438D-01 2.51463D-01 -5.66003D-02 4.47194D-02 -1.30628D-01 9.59908D-02
31 2.33762D-01 -8.57709D-01 -1.95660D-02 -5.97700D-01 2.38323D-01 1.47620D+00 -1.85435D-01 1.74418D-01 7.54865D-01 -1.00236D-01
32 3.41352D-02 -4.29376D-02 -3.83224D-02 -1.09248D+00 1.16269D+00 1.50865D+00 -3.15891D-01 -4.94618D-02 6.47124D-01 -3.42270D-01
33 -2.67453D-01 7.51616D-01 -1.08360D-02 1.62098D+00 -4.98360D-01 -2.70913D+00 8.33726D-01 2.12833D-02 -6.82531D-01 -1.16820D-01
34 -1.04134D-01 8.12806D-02 -2.72970D-01 4.40940D-02 2.12387D-01 4.23198D-01 1.56342D-01 -5.34175D-02 -3.76840D-01 1.92263D-01
35 7.19343D-01 -2.69612D+00 5.85813D-01 6.59908D-01 1.80287D+00 -1.17324D+00 -1.72748D+00 2.09217D-01 1.54566D+00 6.36706D-01
36 -4.89670D-01 5.30284D-01 -1.60634D-02 3.00444D-01 -9.92419D-01 2.07354D-01 2.41255D-01 4.45880D-02 -2.17905D-01 -1.68484D-01
37 -6.86509D+01 -4.83734D+01 3.14535D+01 5.50942D+00 6.31640D+00 -4.39617D+00 -2.16707D-01 -2.43061D-01 2.64240D-01 7.53951D-01
38 -3.41874D+01 -3.94794D+01 1.69759D+01 -8.00772D+00 -1.28293D+01 6.41656D+00 -3.71569D-02 1.50169D+00 -1.91658D-01 -8.55140D-02
39 2.86431D+01 2.19969D+01 -1.39215D+01 -1.11682D+00 3.25435D-01 -1.33005D+00 -6.81009D-02 2.60101D-01 -1.68035D-01 -4.13540D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.82775D+01
12 -2.97074D+01 3.95414D+02
13 -1.57210D-01 -3.61956D-02 2.94709D+01
14 1.29222D+00 -1.53389D+00 -2.35091D+00 5.08203D+01
15 4.11279D-01 -3.97804D-01 -2.69631D+01 -1.24535D+01 6.05978D+01
16 1.98436D-02 1.41232D-02 -6.42797D+00 2.82491D+00 1.35092D+00 1.66073D+01
17 -6.27074D-01 9.15806D-01 5.42755D+00 -1.08340D+01 -6.44168D+00 -4.03818D-01 2.99666D+01
18 5.79755D-01 -8.03983D-01 4.17299D-01 -2.44286D+00 -4.82683D+00 -1.80761D+01 -9.09262D+00 4.01527D+01
19 1.88028D-01 -3.19863D-02 1.42017D-01 -2.25390D+00 7.33102D-01 -9.62995D+00 -2.85933D+00 1.26543D+01 1.63899D+01
20 -1.08791D-01 3.34901D-02 -1.28312D+00 -6.20774D+00 4.92330D+00 -2.76062D+00 -1.48620D+01 9.49238D+00 -4.73849D-01 5.91123D+01
21 -4.27437D-01 6.09439D-01 7.13261D-01 6.19741D+00 -3.66196D+00 1.32687D+01 1.05613D+01 -2.97405D+01 -1.48857D+01 -2.04241D+01
22 1.70620D-01 2.95469D-01 2.93462D+00 3.43453D-01 2.78744D+00 -1.54813D+00 -5.79456D+00 -7.42793D-01 -1.30226D+01 1.39988D+01
23 -2.77861D-01 7.90983D-01 1.18798D+00 1.36893D+00 -5.86505D-01 -1.67983D+00 -1.21409D+00 2.07006D+00 1.14771D+01 -9.99678D+01
24 2.28124D-01 5.81295D-01 3.43847D+00 4.85320D-01 -1.37181D+00 -2.14600D+00 9.86335D+00 -3.77209D+00 3.17445D+00 1.29042D+01
25 -1.78805D-01 3.78363D-01 -1.60549D+00 -1.24879D-01 1.33286D+00 1.87390D-01 -1.43594D+00 3.51594D+00 -3.12090D+00 -2.14319D+00
26 2.12867D-01 1.53354D-01 -4.22458D+00 1.56785D+00 5.95088D+00 5.01856D-01 2.61555D+00 -1.04274D+00 -9.26009D-01 -8.39535D+00
27 2.11108D-01 -4.27557D-01 2.92260D+00 -8.66813D-01 -5.38603D+00 2.76098D+00 1.90902D+00 -3.60642D+00 -3.33954D+00 4.85992D+00
28 7.75304D-02 -3.24924D-01 4.57645D-01 -4.97004D-01 1.91817D-01 -4.16579D-01 6.39938D-01 4.86465D-02 -8.16779D-01 9.22610D-01
29 -6.37632D-02 -5.53359D-01 5.10825D-01 -9.91313D-01 -2.61399D-01 1.53956D-01 -6.33890D-01 -6.32989D-02 7.88166D-01 1.69981D+00
30 -8.24460D-02 4.84769D-01 -2.96745D-01 1.36965D+00 4.41154D-01 1.78364D-01 -9.86499D-01 -1.73395D-01 3.04481D+00 -1.78395D+00
31 3.19530D-01 -1.94113D-02 -1.04720D+01 4.04214D+00 9.44044D+00 -1.15722D-01 2.53257D+00 3.70393D-01 -6.81106D-02 1.70685D+00
32 -2.48555D-01 7.52987D-01 5.16992D+00 -1.20063D+01 -4.92286D+00 2.27063D+00 -3.30635D+00 -2.15213D+00 1.86514D+00 -5.11747D+00
33 -3.47240D-01 5.11459D-01 9.50662D+00 -3.11800D+00 -1.77628D+01 7.89829D-01 -2.01663D+00 4.36079D-01 2.57947D-01 -3.25318D-01
34 -8.44816D-02 1.39797D-01 -2.79869D+00 3.27883D+00 2.92612D-01 2.92564D-01 2.87760D-01 1.17589D+00 7.18019D-01 -9.12032D-01
35 6.11454D-01 1.05123D+00 1.46827D+00 1.53357D+00 -4.09113D+00 4.00157D-01 1.89722D+00 -1.11137D+00 -1.28418D-01 -1.26389D+00
36 -2.06367D-01 -5.38596D-01 1.10664D+00 -6.74325D+00 -5.06620D-01 1.19046D+00 -8.58681D-01 -4.55893D-01 2.53779D-01 2.17797D+00
37 2.75912D-01 -6.33141D-01 -9.60628D-01 1.67517D+00 1.21696D+00 1.32094D-01 -1.85656D-01 -1.62265D-01 1.45109D-01 1.42995D-01
38 -1.44930D+00 -2.15015D+00 6.22554D-02 4.52358D-02 -5.68492D-01 1.81240D-01 -7.83112D-01 8.56269D-01 3.01347D-01 -7.68897D-02
39 -3.23326D+00 4.94776D-01 7.56015D-01 -1.85278D+00 3.38203D-01 6.53661D-01 1.69707D+00 -6.76096D-01 -5.45905D-01 -6.71567D-03
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 4.14899D+01
22 1.89026D+00 3.97085D+01
23 1.80438D+01 -3.76694D+01 3.72323D+02
24 -1.90251D+01 -7.11836D+00 -7.82044D+01 7.07386D+01
25 -2.81628D+00 1.90921D+00 -1.29818D-01 -2.65305D+00 3.09184D+01
26 2.63376D+00 1.40281D+00 -1.96437D-01 -1.90940D+00 7.76203D+00 3.10434D+01
27 -1.72686D+00 -3.13314D+00 4.42679D-01 5.44196D+00 -3.11446D+01 -1.99391D+01 7.36917D+01
28 2.92469D+00 -5.31578D-01 1.84170D-01 2.75104D-01 -1.80047D+01 -5.20115D+00 2.44205D+01 1.61529D+01
29 -1.51379D+00 -5.29631D-01 6.03813D-01 4.93919D-01 -4.54055D+00 -8.79448D+00 9.31487D+00 4.47985D+00 6.37695D+00
30 -3.07855D+00 5.14470D-01 -4.24147D-01 -1.07196D+00 2.40984D+01 1.02427D+01 -4.84912D+01 -2.54597D+01 -9.28300D+00 4.76696D+01
31 5.45050D-01 -1.70975D-01 -1.17922D+00 1.19684D+00 -5.39625D+00 1.68425D+00 1.37642D+00 1.27726D-01 -1.95140D+00 2.27299D+00
32 -6.20704D-01 1.11177D+00 -1.50315D+00 -1.21118D+00 6.57316D-01 -1.43879D+01 3.19663D+00 -1.27380D+00 6.01864D-02 2.49939D+00
33 2.27014D-01 2.86451D-01 1.25231D+00 -6.47129D-01 1.99176D+00 1.82932D+00 -7.99741D+00 1.74401D+00 3.51599D+00 -3.36459D+00
34 5.30244D-01 8.28562D-01 5.05012D-01 -5.86495D-01 1.34992D+00 -8.64052D-01 -3.08598D+00 -3.37587D-01 4.16733D-03 1.94229D-01
35 1.14459D+00 3.56347D-01 -2.94482D+00 9.21216D-01 1.25509D+00 -4.37279D+00 -5.11137D-01 -5.71852D-01 4.07153D-01 6.65172D-01
36 -4.92469D-01 -4.46640D-01 3.98196D-01 1.18588D+00 -3.90361D+00 3.32115D+00 4.15267D+00 4.27141D-01 -3.11510D-01 -7.72769D-01
37 -1.24044D-01 3.90432D-02 -1.92138D-01 -2.77216D-01 -1.81971D-01 -8.29622D-03 3.16901D-01 1.53238D-01 3.90224D-02 -2.76769D-01
38 -4.66851D-01 -1.72314D-01 -5.39620D-01 -9.93699D-02 -2.76973D-01 2.65405D-04 5.94045D-01 1.94352D-01 3.20746D-02 -3.69867D-01
39 7.50695D-01 -3.74145D-01 5.70022D-01 -1.44733D-01 3.31195D-01 -3.27245D-01 -3.45947D-01 -1.78479D-01 3.78898D-02 2.76891D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 2.10867D+01
32 -1.61556D+01 5.73534D+01
33 -1.97370D+01 3.85610D+00 3.53184D+01
34 -2.09754D+01 3.46850D+01 1.46998D+01 7.93033D+01
35 3.48181D+01 -9.24640D+01 -1.67549D+01 -1.36213D+02 3.56555D+02
36 1.42659D+01 -1.61992D+01 -1.90239D+01 -5.09915D+01 6.89692D+01 6.42327D+01
37 9.67485D-02 -7.99896D-03 -3.17976D-01 1.98072D-01 4.40225D-02 -4.26678D-02 2.54766D+02
38 1.62941D-01 1.18344D-01 -4.95720D-01 -2.21662D-01 4.18502D-01 5.52282D-01 1.64260D+02 2.03167D+02
39 -4.13756D-01 3.79181D-01 2.31664D-01 2.26315D-01 -1.87430D-01 5.39085D-01 -1.10984D+02 -8.73386D+01 5.79806D+01
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -98.39 -70.38 -51.42 -7.53 29.18 74.77
1 0.03008 0.02423 0.08808 0.10903 -0.06926 0.02049
2 -0.06480 0.05931 -0.04549 0.03724 -0.03464 0.01607
3 0.04263 0.01490 -0.06788 0.05762 -0.04937 0.08637
4 0.02160 -0.00644 0.03988 0.08823 -0.02927 -0.04635
5 -0.06443 0.04636 -0.06181 0.03095 -0.01732 -0.00753
6 0.02111 -0.02678 -0.05181 0.05769 -0.01353 0.04765
7 0.01573 -0.01830 0.02402 0.11441 0.01651 -0.08534
8 -0.05888 0.05308 -0.11142 0.02993 0.00029 -0.03553
9 0.01822 -0.04121 -0.04168 0.08710 0.02729 0.02644
10 0.02740 -0.01404 0.03397 0.15287 0.04431 -0.08376
11 -0.02390 0.09416 -0.10383 0.05286 -0.03203 0.02144
12 0.01794 -0.03839 -0.04437 0.07514 0.01367 0.03189
13 0.01458 -0.01952 0.00851 0.03884 -0.04126 -0.06908
14 -0.07704 0.02030 -0.02704 0.02196 -0.01513 -0.00547
15 0.00887 -0.05190 -0.04064 0.02972 -0.01802 0.03582
16 0.00050 -0.06709 -0.04383 0.02143 0.01512 -0.11046
17 -0.07754 0.00953 -0.03761 0.01834 -0.00071 -0.01102
18 -0.01805 -0.11319 -0.01444 0.02337 0.02227 0.01781
19 -0.00428 -0.07441 -0.05756 -0.01841 -0.01106 -0.09468
20 -0.09460 -0.01857 0.00306 0.01151 -0.00035 -0.00015
21 -0.02511 -0.12727 -0.00317 0.00141 0.01043 0.03213
22 -0.01651 -0.10878 -0.09514 -0.03920 0.02040 -0.11236
23 -0.10297 -0.03287 0.00471 0.00751 0.00834 -0.00243
24 -0.04981 -0.17456 0.01620 -0.00830 0.03637 0.03177
25 0.00521 -0.01830 -0.01230 -0.03207 -0.09690 -0.05713
26 -0.09887 -0.02361 0.04982 0.01035 -0.01554 0.01602
27 0.00146 -0.06807 -0.02286 -0.01163 -0.04619 0.04939
28 0.00666 0.00167 -0.01097 -0.06353 -0.14137 -0.04860
29 -0.10895 -0.03530 0.09670 0.01004 -0.02295 0.02402
30 -0.00056 -0.05969 -0.01278 -0.02908 -0.07193 0.05672
31 0.01691 0.00194 0.02083 0.00331 -0.10055 -0.04144
32 -0.08765 -0.00061 0.02274 0.01564 -0.02229 0.01173
33 0.01647 -0.03025 -0.04842 0.00725 -0.05616 0.05104
34 0.02832 0.03748 0.05606 0.00618 -0.14714 -0.01381
35 -0.08716 0.00292 0.04144 0.01622 -0.03278 0.02103
36 0.03275 0.01536 -0.06468 0.00844 -0.09353 0.05979
37 0.03114 0.03901 0.10919 0.13049 -0.07956 0.04532
38 -0.05960 0.05297 -0.07607 0.03234 -0.01614 -0.01214
39 0.05391 0.03523 -0.07667 0.09479 -0.03869 0.08960
7 8 9 10 11 12
Frequency 126.49 153.71 187.28 291.96 314.50 392.16
1 -0.02766 0.10462 -0.06489 0.02006 0.02266 -0.04665
2 -0.01461 0.04593 -0.04308 0.00292 0.02104 0.00759
3 -0.03422 0.07758 0.11515 0.05870 0.03428 0.06032
4 -0.01108 -0.00088 0.00871 -0.02038 -0.08454 -0.02478
5 -0.00212 0.00167 -0.02552 -0.01181 -0.02615 0.01310
6 0.00157 -0.01212 -0.00428 -0.01387 -0.06219 0.03547
7 0.08450 -0.04734 0.02219 0.02182 0.05193 -0.04218
8 0.02112 -0.01322 0.09473 0.03216 0.03094 -0.11424
9 0.09685 -0.05667 -0.04232 0.00262 0.04758 0.09429
10 0.18741 -0.08154 0.00512 -0.17373 0.10630 0.02843
11 0.03045 0.01586 0.12863 -0.53075 -0.15654 -0.10965
12 0.05972 -0.04108 -0.03257 0.02015 0.00806 0.07022
13 -0.06817 -0.05011 0.03964 0.02564 -0.07105 0.00282
14 -0.01356 -0.01843 -0.06647 0.00777 -0.02622 0.01231
15 -0.03344 -0.04799 -0.02819 0.02265 -0.05275 0.00777
16 -0.04788 0.04626 0.01333 0.03411 -0.09023 0.05057
17 -0.00586 0.00362 -0.07294 0.01995 -0.03182 0.03213
18 -0.02702 0.00929 0.00837 0.02201 -0.05613 -0.05881
19 -0.02824 0.08444 -0.02165 -0.05062 0.08984 0.06073
20 -0.00538 0.01317 -0.03324 -0.00580 0.01719 -0.02314
21 -0.01542 0.03153 0.01182 -0.02662 0.05168 -0.08313
22 -0.00863 0.17608 -0.04806 -0.06544 0.11965 0.08566
23 -0.00217 0.03407 -0.03050 -0.00914 0.02649 -0.03445
24 -0.00640 0.08470 0.03593 -0.03612 0.07461 -0.13859
25 0.00177 -0.00091 -0.00486 -0.02833 0.06249 0.01922
26 -0.00051 -0.00839 0.03130 -0.00795 0.01131 0.01190
27 0.00609 -0.02014 -0.01431 -0.01383 0.02512 -0.03223
28 0.11893 0.03050 -0.00726 0.02492 -0.04906 -0.00233
29 0.02563 -0.00128 0.10544 -0.00110 -0.00736 0.09361
30 0.07724 -0.00102 -0.00255 0.01794 -0.04108 -0.03773
31 -0.09806 -0.10371 0.02968 -0.02509 0.06386 0.01154
32 -0.02390 -0.03379 -0.01955 -0.00079 0.01084 -0.00743
33 -0.04970 -0.08054 -0.05286 -0.01018 0.02434 -0.00570
34 -0.09444 -0.17181 0.05485 0.03440 0.07166 -0.00470
35 -0.02428 -0.05281 0.00047 0.01649 0.01325 -0.01850
36 -0.04372 -0.12033 -0.09348 0.02475 0.02907 0.00823
37 -0.00800 0.13329 -0.11397 -0.19808 0.00275 -0.08086
38 0.00469 -0.00836 0.02778 -0.12463 -0.05972 0.03804
39 0.04186 0.04340 0.13675 -0.62849 -0.14872 0.04183
13 14 15 16 17 18
Frequency 415.96 462.49 495.97 533.89 567.08 618.75
1 -0.04637 0.03293 -0.01733 -0.01373 0.00573 0.05183
2 -0.05436 0.03329 0.02585 0.08674 0.00548 -0.09966
3 0.09519 0.01158 -0.01616 -0.03580 -0.00307 -0.02732
4 0.02723 -0.14348 -0.02489 0.00624 0.00330 -0.03047
5 -0.03041 -0.04230 -0.00001 0.06621 0.00607 -0.05341
6 -0.01151 -0.09879 -0.00654 0.05051 0.00846 0.04426
7 0.02393 -0.00558 0.01694 -0.05667 -0.00614 -0.04758
8 -0.06621 -0.00455 0.01635 -0.01813 0.00559 0.08126
9 -0.00610 0.04013 0.00660 0.06422 0.00968 0.02893
10 0.07842 0.23810 -0.25243 -0.02317 0.00592 -0.12988
11 0.02664 0.21090 -0.66446 0.02913 0.01356 0.00284
12 -0.01935 -0.02810 0.03935 0.05838 0.00655 0.05258
13 -0.00212 0.01202 0.00728 0.03133 -0.02407 -0.00803
14 0.01513 -0.00541 0.00682 -0.03179 -0.01011 0.00481
15 -0.00838 0.00063 -0.00277 -0.01456 -0.01373 0.06617
16 -0.02600 0.09781 0.01046 -0.01448 0.00484 -0.02545
17 0.04024 0.01365 -0.03250 -0.10229 -0.00663 0.04803
18 0.00997 0.06931 0.01426 0.03837 0.00982 0.00613
19 -0.03590 -0.06472 -0.01429 -0.03995 -0.03455 -0.00273
20 0.09603 -0.00563 -0.00755 -0.00344 -0.01031 0.01566
21 0.02713 -0.01423 -0.00084 0.08096 -0.00747 0.01249
22 -0.07671 -0.03982 -0.01536 -0.13061 -0.01912 -0.04614
23 0.11254 0.00760 -0.00101 0.00873 -0.00340 0.00826
24 0.09494 0.02731 0.03754 0.17730 0.01456 0.00124
25 0.02726 -0.03790 -0.01321 0.04703 0.01328 0.07661
26 0.03842 -0.01513 0.02063 -0.01297 -0.00624 -0.05187
27 -0.05222 -0.03791 -0.01055 -0.06217 -0.00785 -0.07564
28 0.05550 0.02690 0.01586 0.03740 0.00988 0.03193
29 -0.09445 -0.00505 -0.01866 -0.00630 0.00632 0.05197
30 -0.05934 0.00169 -0.00687 -0.06439 -0.00685 -0.08473
31 -0.00308 0.03825 0.01520 0.01753 0.08068 -0.03116
32 0.07778 0.01032 0.01616 -0.02026 0.01737 -0.00069
33 -0.02648 0.01002 -0.01089 -0.05938 0.04750 0.02109
34 -0.01488 0.08377 -0.02525 0.11368 -0.75315 -0.04779
35 0.08120 0.02374 0.01743 0.01002 -0.21355 -0.03214
36 -0.06171 0.03286 -0.07247 -0.01475 -0.44637 0.12034
37 -0.13051 0.14143 0.22126 -0.03489 -0.02211 0.13396
38 0.03867 -0.05038 0.07804 0.03410 -0.01409 -0.14628
39 0.08298 0.09484 0.57724 -0.17785 -0.09757 0.06524
19 20 21 22 23 24
Frequency 637.78 643.57 722.97 819.16 909.79 939.38
1 -0.01468 0.02938 0.00045 0.01533 0.00311 0.00980
2 -0.00476 -0.04064 -0.00104 -0.03515 -0.00538 -0.02191
3 0.00153 -0.02744 0.00020 -0.00567 0.00210 -0.00153
4 0.06187 0.00005 0.01357 0.00499 0.01065 0.01881
5 0.02395 -0.02603 0.00568 0.01559 0.00545 0.00263
6 0.02354 0.07851 0.00311 -0.00364 -0.00438 -0.01209
7 0.01670 -0.04760 -0.00108 -0.04682 -0.00856 -0.04722
8 -0.00707 0.04486 0.00155 0.01692 0.00349 0.01831
9 -0.02059 0.04201 0.00153 0.04552 0.00553 0.04461
10 -0.04873 -0.09892 -0.00993 -0.02071 -0.00606 0.00384
11 -0.06493 0.08288 -0.02977 -0.07048 -0.01737 -0.01276
12 -0.00305 0.06457 0.00180 0.02717 0.00347 0.02290
13 -0.15635 -0.05820 -0.07741 0.04755 -0.05642 0.02624
14 -0.01839 -0.06640 -0.02070 -0.04783 -0.01043 0.00023
15 -0.08594 -0.02908 -0.05463 -0.04959 -0.04589 -0.02239
16 0.03063 0.06328 0.07062 0.02027 0.01091 -0.07735
17 0.03738 -0.05046 0.02331 0.04587 0.02565 0.10451
18 0.04740 -0.03280 0.04210 -0.05952 0.03536 0.07563
19 -0.03000 0.02279 -0.08402 -0.02454 0.07578 0.00031
20 -0.00232 0.00524 -0.01149 0.15393 -0.00492 -0.08639
21 0.01132 -0.05235 -0.04266 0.00679 0.04912 0.00685
22 0.21261 0.08156 -0.09586 -0.08224 -0.70178 0.30323
23 0.05346 0.03238 -0.01384 0.16679 -0.20832 -0.09122
24 0.14216 0.02894 -0.04874 0.03004 -0.46875 -0.13470
25 -0.04973 -0.06959 0.18157 -0.01738 -0.03061 -0.00669
26 -0.08416 0.13284 0.03735 -0.04412 -0.00604 -0.01756
27 -0.07093 0.00813 0.11189 0.02125 -0.01403 0.02312
28 0.01987 0.01770 -0.05167 -0.03127 0.00853 -0.00516
29 0.03673 -0.05268 -0.01142 -0.00409 -0.00293 -0.02255
30 -0.00247 0.00275 -0.02408 0.05861 0.00581 0.01538
31 0.06679 0.02633 -0.02929 0.05679 0.02013 0.06242
32 -0.00851 0.06919 -0.01640 -0.10364 0.01187 0.03171
33 0.05481 0.00130 -0.02212 -0.03771 -0.00834 -0.11536
34 0.15154 0.12688 0.04459 0.07490 0.02163 0.11944
35 -0.00675 0.13757 0.00174 -0.08912 0.01294 0.07871
36 0.18991 -0.09556 0.02739 -0.11217 -0.01458 -0.23512
37 -0.05896 0.06135 0.00233 0.01491 -0.00412 -0.00960
38 0.05333 -0.11981 0.00885 -0.00034 0.00836 0.00546
39 0.00939 -0.09651 0.02121 0.04698 0.01263 0.00636
25 26 27 28 29 30
Frequency 1066.69 1080.90 1216.03 1298.79 1345.00 1380.99
1 -0.04365 -0.00744 0.02954 -0.04137 0.01014 0.04094
2 0.09336 0.02285 -0.08879 0.02411 0.00561 0.00453
3 -0.01084 -0.00496 0.00682 0.01624 0.00052 -0.01584
4 -0.03830 -0.00543 -0.12318 0.01940 0.02641 -0.03154
5 -0.07644 0.00028 0.13849 -0.07203 -0.06556 -0.03118
6 0.08938 0.00413 0.07474 0.01102 -0.03421 -0.02831
7 0.07117 0.01561 0.06973 0.01080 -0.00392 0.03571
8 -0.02460 -0.00683 -0.03818 -0.00332 0.00899 -0.01064
9 -0.05197 -0.01500 -0.04884 0.01866 0.01956 0.02258
10 -0.15946 0.00254 -0.12395 -0.26401 -0.16913 -0.52761
11 0.10501 -0.00876 0.07574 0.14687 0.09623 0.20548
12 0.04437 -0.01005 0.03753 0.13868 0.09114 0.25980
13 -0.02566 0.02531 -0.01685 0.00491 -0.06166 0.01086
14 -0.08595 -0.06324 0.06590 0.11573 0.13660 -0.03451
15 0.06947 -0.01303 -0.00228 -0.05591 0.04131 -0.00301
16 -0.00976 -0.04640 -0.00097 -0.00635 -0.00233 0.00318
17 0.05353 0.07310 -0.01413 -0.03284 -0.00228 -0.02313
18 -0.00554 0.04896 0.01124 0.02103 0.00520 0.00717
19 0.00097 -0.00564 -0.00423 0.00131 0.02074 -0.01538
20 0.03329 -0.00965 -0.00780 0.02028 -0.02426 0.03006
21 -0.01356 0.00849 0.00553 -0.01127 -0.02585 0.01175
22 -0.02237 0.09087 -0.00933 0.03420 -0.20590 0.16190
23 0.02386 -0.03431 -0.00952 0.01080 0.02990 -0.01478
24 -0.05883 -0.11359 0.01099 -0.05703 0.32742 -0.27483
25 0.01444 -0.02824 -0.00538 -0.00819 -0.01144 0.00415
26 -0.04869 0.16103 0.01277 0.01200 0.03091 -0.00949
27 -0.00145 -0.01995 0.00547 0.00765 0.00677 -0.00054
28 -0.00198 0.03616 0.00146 -0.00832 0.01021 -0.00000
29 0.01144 -0.01326 -0.00544 -0.01007 -0.00005 0.00090
30 -0.00017 -0.05458 -0.00063 0.01806 -0.01696 -0.00076
31 0.01657 0.00285 0.03539 0.04480 0.02008 -0.00395
32 -0.00071 -0.13926 -0.03141 -0.00904 -0.09488 0.02127
33 -0.02807 0.05205 -0.04249 -0.06989 0.00742 -0.00150
34 0.12910 -0.03501 0.05086 -0.18035 0.21024 -0.05497
35 0.11679 -0.18042 -0.02043 -0.22092 0.07276 -0.02073
36 -0.28189 0.13668 -0.08013 0.39076 -0.38424 0.09434
37 0.17019 0.01941 0.01396 0.23434 -0.12419 -0.32850
38 -0.17920 -0.00474 -0.08015 -0.35259 0.15724 0.48154
39 -0.04623 -0.00410 -0.00598 -0.05137 -0.00462 0.03132
31 32 33 34 35 36
Frequency 1404.79 1484.58 1593.08 1768.09 1981.47 3350.81
1 -0.00846 -0.02606 0.00777 -0.01480 0.00076 -0.00075
2 -0.00371 -0.01372 -0.00294 -0.01476 0.00111 -0.00003
3 0.00628 0.01733 -0.00318 0.01248 -0.00077 0.00009
4 0.01795 0.02049 -0.01450 0.05487 -0.00403 -0.00061
5 -0.00806 0.05347 0.00642 0.09116 -0.00403 -0.00080
6 0.00015 -0.06496 0.01601 -0.12104 0.00784 0.00126
7 -0.01497 0.01403 -0.00116 -0.00005 -0.00027 0.00057
8 0.00748 -0.01603 0.00003 -0.00565 -0.00009 -0.00010
9 -0.00304 0.03127 -0.00127 0.01797 -0.00045 0.00048
10 0.15609 -0.36955 0.02855 -0.15052 0.00694 -0.00541
11 -0.04965 0.14937 -0.00892 0.06039 -0.00252 0.00070
12 -0.07233 0.18992 -0.01050 0.08021 -0.00039 -0.01197
13 -0.02102 0.06652 0.03636 -0.08042 0.01660 0.00051
14 0.07423 -0.02028 -0.03041 -0.06937 -0.00413 0.00271
15 0.00304 -0.10011 -0.04664 0.15814 -0.02539 -0.00195
16 -0.00201 -0.00168 -0.07476 -0.00588 0.00425 0.00034
17 -0.09147 0.02429 -0.04403 -0.02787 0.00870 0.00145
18 0.03991 -0.00876 0.14535 0.02042 -0.01082 -0.00109
19 -0.02438 -0.00338 0.07423 0.01369 -0.00555 0.00665
20 0.07285 -0.02862 0.05896 0.02701 0.00896 -0.07193
21 0.00980 0.01788 -0.15373 -0.03508 0.00598 0.01822
22 0.33879 -0.01689 -0.11367 0.00409 -0.04066 -0.09672
23 -0.02147 -0.02395 0.12163 0.04345 0.02520 0.92362
24 -0.58273 0.06978 0.13755 -0.03281 0.05995 -0.21478
25 0.00125 0.00938 0.00803 -0.01251 -0.10146 0.00056
26 -0.01401 -0.01674 -0.03247 0.00745 -0.06198 0.00199
27 0.00413 -0.00822 0.00043 0.01774 0.19312 -0.00173
28 0.01466 0.00072 -0.00536 0.00787 0.07063 -0.00009
29 0.00874 0.00646 0.00810 0.00131 0.02769 -0.00010
30 -0.02760 -0.00437 0.00572 -0.01321 -0.12776 0.00036
31 -0.01818 -0.06092 -0.01653 0.02593 0.00063 0.00114
32 -0.03689 0.01471 0.00940 -0.00530 0.01112 -0.00546
33 0.04309 0.09758 0.02151 -0.04160 -0.00662 -0.00034
34 0.14278 0.10362 -0.01079 -0.02557 -0.02691 -0.02837
35 0.11583 0.17190 0.02252 -0.05547 -0.01866 0.06608
36 -0.28751 -0.24778 0.00587 0.06453 0.04993 0.01638
37 0.06058 0.21506 -0.04233 0.11994 -0.00830 0.01025
38 -0.10803 -0.32019 0.05450 -0.18849 0.00928 0.00810
39 -0.01717 -0.02069 -0.00596 -0.00304 0.00074 -0.00365
37 38 39
Frequency 3496.64 3525.96 3542.94
1 -0.00370 -0.01522 0.04112
2 -0.00137 -0.01247 0.03495
3 0.00124 0.00726 -0.01982
4 -0.00045 0.00073 -0.00005
5 -0.00074 -0.00017 0.00017
6 0.00085 -0.00017 0.00020
7 -0.00035 -0.01992 -0.00698
8 0.00020 0.00551 0.00183
9 -0.00415 -0.05374 -0.01955
10 0.01866 0.31912 0.11320
11 -0.00662 -0.08485 -0.03171
12 0.05070 0.84378 0.30739
13 0.00021 -0.00065 0.00077
14 -0.00121 0.00032 -0.00206
15 0.00024 0.00040 -0.00026
16 0.00002 0.00003 0.00006
17 -0.00151 0.00038 0.00099
18 0.00064 -0.00044 -0.00052
19 0.00100 0.00007 -0.00016
20 -0.00558 -0.00007 -0.00152
21 0.00061 0.00033 0.00090
22 -0.00564 0.00030 -0.00195
23 0.07020 0.00209 0.01986
24 -0.01924 0.00092 -0.00349
25 0.00086 0.00005 0.00049
26 -0.00032 0.00026 0.00001
27 -0.00126 -0.00014 -0.00081
28 -0.00005 -0.00014 -0.00028
29 0.00005 -0.00031 -0.00013
30 0.00007 0.00023 0.00049
31 -0.02772 0.00211 -0.00166
32 0.06421 -0.00480 0.00325
33 0.01679 -0.00114 0.00136
34 0.36163 -0.02766 0.01766
35 -0.85474 0.06922 -0.04150
36 -0.21077 0.01535 -0.01072
37 0.05294 0.23675 -0.65550
38 0.04234 0.19257 -0.54384
39 -0.02428 -0.11089 0.31023
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -98.389 || 0.187 -0.506 -0.097
2 -70.379 || -0.216 0.186 -0.500
3 -51.423 || 0.211 -0.190 -0.521
4 -7.531 || 0.473 0.301 0.237
5 29.184 || 0.340 0.085 0.249
6 74.775 || -0.401 0.209 0.196
7 126.489 || 0.096 0.219 -0.321
8 153.714 || -0.031 -0.123 0.004
9 187.278 || -0.074 0.047 -0.100
10 291.958 || 1.006 0.956 1.250
11 314.495 || -0.320 0.401 0.088
12 392.163 || 0.210 0.072 -0.335
13 415.957 || 0.065 0.850 -0.449
14 462.486 || 0.609 0.281 -0.242
15 495.965 || -0.894 -2.242 2.629
16 533.891 || -0.163 0.067 0.106
17 567.075 || 1.360 0.313 1.162
18 618.748 || 0.287 -0.139 -0.209
19 637.778 || 0.085 -0.035 -0.104
20 643.572 || -0.435 -0.022 0.623
21 722.972 || 0.343 0.119 -0.016
22 819.160 || 0.421 0.860 -1.120
23 909.794 || -1.104 -0.275 -0.937
24 939.376 || 0.314 -0.398 0.246
25 1066.692 || 0.557 1.526 -1.398
26 1080.898 || 0.303 1.218 -0.936
27 1216.031 || -1.119 0.787 1.098
28 1298.791 || -0.551 -1.934 1.679
29 1344.996 || -0.748 -0.297 1.249
30 1380.988 || -0.979 1.071 0.572
31 1404.793 || -0.728 0.686 0.829
32 1484.578 || -0.610 -0.169 1.139
33 1593.082 || -0.197 -0.735 0.535
34 1768.094 || 0.537 -0.647 -0.622
35 1981.471 || -1.045 -0.737 2.018
36 3350.815 || -0.193 3.472 -1.139
37 3496.643 || 1.454 -1.092 -1.538
38 3525.957 || 0.153 0.778 2.683
39 3542.945 || -1.603 -3.069 2.786
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -98.389 || 0.013036 0.301 12.709 1.083
2 -70.379 || 0.014345 0.331 13.984 1.192
3 -51.423 || 0.015252 0.352 14.868 1.268
4 -7.531 || 0.016059 0.370 15.655 1.335
5 29.184 || 0.008028 0.185 7.826 0.667
6 74.775 || 0.010517 0.243 10.253 0.874
7 126.489 || 0.006954 0.160 6.779 0.578
8 153.714 || 0.000696 0.016 0.678 0.058
9 187.278 || 0.000769 0.018 0.750 0.064
10 291.958 || 0.151301 3.491 147.496 12.574
11 314.495 || 0.011744 0.271 11.448 0.976
12 392.163 || 0.007001 0.162 6.825 0.582
13 415.957 || 0.040223 0.928 39.211 3.343
14 462.486 || 0.022050 0.509 21.496 1.832
15 495.965 || 0.551995 12.735 538.112 45.874
16 533.891 || 0.001827 0.042 1.781 0.152
17 567.075 || 0.142982 3.299 139.386 11.883
18 618.748 || 0.006304 0.145 6.145 0.524
19 637.778 || 0.000836 0.019 0.815 0.069
20 643.572 || 0.025013 0.577 24.384 2.079
21 722.972 || 0.005730 0.132 5.586 0.476
22 819.160 || 0.094132 2.172 91.764 7.823
23 909.794 || 0.094182 2.173 91.814 7.827
24 939.376 || 0.013760 0.317 13.414 1.144
25 1066.692 || 0.199118 4.594 194.110 16.548
26 1080.898 || 0.106299 2.452 103.626 8.834
27 1216.031 || 0.133333 3.076 129.979 11.081
28 1298.791 || 0.297479 6.863 289.997 24.722
29 1344.996 || 0.095738 2.209 93.330 7.956
30 1380.988 || 0.105400 2.432 102.749 8.759
31 1404.793 || 0.073171 1.688 71.331 6.081
32 1484.578 || 0.073624 1.699 71.772 6.119
33 1593.082 || 0.037487 0.865 36.544 3.115
34 1768.094 || 0.047441 1.094 46.248 3.943
35 1981.471 || 0.247270 5.705 241.051 20.550
36 3350.815 || 0.580271 13.387 565.677 48.224
37 3496.643 || 0.245867 5.672 239.684 20.433
38 3525.957 || 0.339253 7.827 330.721 28.194
39 3542.945 || 0.856322 19.756 834.785 71.165
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:3.0721D-33
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 2.40981D+01
2 5.68767D+00 3.08508D+01
3 -1.00247D+01 -7.76560D+00 7.42782D+00
4 -7.45262D+00 4.75822D+00 2.27685D+00 2.51807D+01
5 1.47397D+00 -1.82068D+01 3.40674D+00 -2.66325D+00 4.75178D+01
6 3.00170D+00 2.84007D+00 -5.06091D+00 -2.02318D+01 -1.55748D+01 4.46882D+01
7 -8.83129D-01 1.42871D+00 6.94096D-01 -1.02795D+01 3.84971D+00 4.80244D+00 1.79989D+01
8 2.32741D+00 -1.04531D+00 -2.07647D+00 3.80852D+00 -6.61321D+00 -3.76184D-01 -7.03113D+00 7.12410D+00
9 3.72517D-01 -1.20213D+00 6.07120D-01 7.66451D+00 -1.21951D+00 -1.28657D+01 1.25261D+00 -2.62263D-01 3.70047D+01
10 -2.87123D-01 6.94299D-01 -4.02860D-01 4.54781D-01 -2.22370D+00 1.46798D+01 -2.51623D+01 8.27265D+00 -4.51407D+01 1.00980D+02
11 -2.35495D-01 3.29323D-01 4.27526D-01 -1.25542D+00 -3.13206D-01 -5.49635D+00 9.05849D+00 -3.99106D+00 1.23535D+01 -3.14860D+01
12 -4.13490D-01 -2.69413D-01 6.71436D-01 1.75800D+00 7.91356D-01 -8.94773D+00 -3.15344D+01 7.62985D+00 -9.17017D+01 1.22281D+02
13 7.09329D-01 1.49475D+00 -8.55402D-01 -8.20784D+00 -4.71617D+00 9.11689D+00 -1.09565D+00 -7.94396D-01 1.87612D+00 -5.76789D-01
14 -2.13654D-01 -5.08508D+00 3.00024D+00 -2.54190D+00 -1.56091D+01 9.54510D+00 -1.00306D+00 1.21861D+00 4.53668D-02 2.04575D+00
15 -6.08179D-01 3.90543D-01 1.09425D-01 9.21397D+00 1.25649D+01 -2.21239D+01 1.09632D+00 3.94866D-01 -2.26521D+00 1.36562D+00
16 3.25327D-01 -3.93643D-02 2.23300D-01 -1.92015D-01 -9.83356D-01 -3.34697D-01 -9.67270D-02 -3.77510D-01 -2.93665D-04 -7.67973D-02
17 -3.73838D-01 1.58387D+00 -4.95614D-01 -1.62356D+00 -4.12706D+00 4.00150D+00 6.63815D-01 -3.81604D-01 -9.44525D-01 -4.43223D-01
18 7.30250D-01 -4.28214D-01 -5.09923D-02 -4.18143D-01 3.50279D+00 -1.35404D+00 -2.40072D-01 2.14867D-01 3.30394D-01 3.70651D-01
19 1.79519D-01 -6.22759D-01 2.58865D-01 8.03522D-01 9.78481D-01 -1.01834D+00 -5.33362D-01 1.01753D-01 4.30507D-01 2.84430D-01
20 -1.63901D-01 -1.14327D-01 2.18692D-01 5.76017D-01 -5.08497D-01 -5.15414D-01 -3.49122D-02 8.98400D-02 4.38520D-02 -1.31952D-02
21 -2.17442D-01 7.99810D-01 -2.36972D-01 -6.37548D-01 -1.61126D+00 2.08895D+00 3.42948D-01 2.00247D-02 -6.42571D-01 -2.14970D-01
22 -3.27559D-01 -1.68306D-01 -8.10548D-02 5.55919D-01 4.50842D-01 -4.20339D-01 1.75401D-01 -3.76468D-02 8.89609D-02 -2.19010D-02
23 -1.98220D-01 1.37180D+00 -5.51462D-01 -6.52626D-01 -8.66604D-01 1.58908D+00 6.70681D-01 2.61403D-02 -7.95999D-01 -1.41304D-01
24 1.17730D-01 -6.48374D-01 8.40461D-02 -4.07239D-02 4.13050D-01 2.89114D-01 -5.22345D-01 4.01878D-02 4.92111D-01 -1.81162D-01
25 3.46155D-02 4.82876D-01 -1.91590D-01 -6.27676D-01 -4.64183D-01 9.45053D-01 4.22799D-01 3.25773D-02 -1.66679D-01 -2.16798D-01
26 1.58994D-01 -4.35853D-01 2.17114D-01 9.26518D-01 4.90814D-01 -2.09673D+00 7.12871D-02 8.46860D-02 -1.18062D-01 2.37951D-01
27 2.74838D-02 -3.67033D-01 2.19436D-01 3.06150D-01 4.96032D-01 -7.54278D-01 -5.53194D-02 3.56196D-03 3.25271D-01 3.90727D-02
28 -9.32836D-02 8.66171D-02 -1.81401D-02 1.45262D-01 2.35504D-01 -2.31899D-01 7.91236D-02 -6.94263D-02 -3.14338D-02 3.54828D-02
29 -2.42966D-01 5.88725D-01 -1.37256D-01 -2.08873D-01 -8.03124D-02 4.28623D-01 3.90337D-01 -1.18863D-01 -2.12078D-01 -1.74674D-01
30 4.82208D-02 -3.95216D-02 -9.83060D-04 -7.32137D-02 -3.98217D-01 2.96673D-01 -9.37523D-02 4.93088D-02 -8.35993D-02 4.70168D-03
31 1.84146D-01 -8.14867D-01 -3.21773D-02 -6.07293D-01 2.57682D-01 1.45967D+00 -1.47761D-01 1.63833D-01 7.30126D-01 -1.37295D-01
32 -2.80030D-02 2.75272D-02 -6.10506D-02 -1.15691D+00 1.07465D+00 1.59883D+00 -2.77745D-01 -6.83735D-02 6.01283D-01 -4.34439D-01
33 -2.42336D-01 7.11652D-01 -2.31348D-03 1.63787D+00 -5.06357D-01 -2.71326D+00 8.08826D-01 3.43608D-02 -6.51743D-01 -8.36446D-02
34 -2.03426D-01 2.02026D-01 -3.13999D-01 8.56340D-02 1.83113D-01 3.51154D-01 2.80775D-01 -1.05223D-01 -4.16120D-01 2.80009D-01
35 5.50903D-01 -2.36345D+00 5.17147D-01 4.54725D-01 1.51006D+00 -8.20061D-01 -1.58306D+00 1.94591D-01 1.39609D+00 3.89999D-01
36 -4.01774D-01 3.90273D-01 -1.97150D-02 3.84527D-01 -9.85302D-01 1.31462D-01 1.03918D-01 1.15818D-01 -8.26454D-02 -1.05301D-01
37 -6.86497D+01 -4.84782D+01 3.14899D+01 5.57754D+00 6.30345D+00 -4.48025D+00 -2.56878D-01 -2.64820D-01 3.25523D-01 7.86662D-01
38 -3.42766D+01 -3.90860D+01 1.68217D+01 -8.12428D+00 -1.28145D+01 6.60391D+00 1.74223D-01 1.52315D+00 -3.62314D-01 -6.00998D-02
39 2.87645D+01 2.17053D+01 -1.39297D+01 -1.02087D+00 4.77427D-01 -1.49589D+00 -3.20605D-01 3.58544D-01 3.12447D-02 -4.10788D-01
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 1.78936D+01
12 -2.98499D+01 3.95612D+02
13 -2.21154D-01 2.60488D-02 2.93730D+01
14 1.21451D+00 -1.62102D+00 -2.38341D+00 5.08557D+01
15 5.64802D-01 -5.45972D-01 -2.68627D+01 -1.23954D+01 6.05120D+01
16 -2.89020D-02 -8.69400D-03 -6.53195D+00 2.79542D+00 1.46432D+00 1.65356D+01
17 -7.83879D-01 9.69033D-01 5.31441D+00 -1.08644D+01 -6.34964D+00 -5.48485D-01 2.98584D+01
18 7.68588D-01 -9.94576D-01 5.25230D-01 -2.32331D+00 -4.87976D+00 -1.79451D+01 -8.97901D+00 4.01653D+01
19 5.58392D-02 3.04824D-02 4.42907D-02 -2.22796D+00 8.93308D-01 -9.68496D+00 -2.96600D+00 1.28795D+01 1.63468D+01
20 -2.36311D-01 5.71048D-02 -1.35099D+00 -6.15947D+00 5.02002D+00 -2.83616D+00 -1.48995D+01 9.66439D+00 -4.77957D-01 5.91831D+01
21 -4.49442D-01 6.47747D-01 6.89131D-01 6.18432D+00 -3.66204D+00 1.32197D+01 1.05268D+01 -2.97225D+01 -1.48532D+01 -2.04098D+01
22 9.58145D-02 -2.08327D-01 2.56694D+00 4.57223D-01 3.29782D+00 -1.69916D+00 -6.29591D+00 -1.18252D-02 -1.30906D+01 1.39203D+01
23 -2.45013D-01 2.79310D-01 1.03965D+00 1.60949D+00 -3.55938D-01 -1.91973D+00 -1.34735D+00 2.52888D+00 1.15442D+01 -9.96909D+01
24 2.67861D-01 7.51766D-01 3.28223D+00 5.79111D-01 -1.27389D+00 -2.35953D+00 9.77837D+00 -3.52069D+00 3.38214D+00 1.31342D+01
25 -1.34888D-01 2.78008D-01 -1.67155D+00 -5.91244D-02 1.41990D+00 1.39047D-01 -1.48195D+00 3.67051D+00 -3.16704D+00 -2.11052D+00
26 1.05044D-01 1.85078D-01 -4.31248D+00 1.62972D+00 6.04557D+00 3.95087D-01 2.58758D+00 -8.59720D-01 -9.36513D-01 -8.30012D+00
27 2.21698D-01 -5.01408D-01 2.98298D+00 -9.53755D-01 -5.43701D+00 2.80135D+00 1.83638D+00 -3.67590D+00 -3.22773D+00 4.77801D+00
28 9.40070D-02 -4.98171D-01 4.32462D-01 -4.76312D-01 2.49085D-01 -4.30326D-01 5.59574D-01 1.57550D-01 -8.27130D-01 9.01194D-01
29 -4.54647D-03 -7.08170D-01 4.89208D-01 -9.22531D-01 -2.32429D-01 8.54010D-02 -6.55801D-01 3.09352D-02 8.25563D-01 1.78944D+00
30 -6.88670D-02 6.01447D-01 -3.23935D-01 1.36197D+00 4.45108D-01 1.47715D-01 -9.89594D-01 -1.43500D-01 3.06404D+00 -1.76957D+00
31 3.36602D-01 -4.50834D-02 -1.05138D+01 4.05262D+00 9.50089D+00 -1.35410D-01 2.48513D+00 4.70743D-01 -8.05593D-02 1.69358D+00
32 -3.67946D-01 7.14079D-01 5.12079D+00 -1.20226D+01 -4.86165D+00 2.22033D+00 -3.38250D+00 -2.04303D+00 1.89741D+00 -5.12134D+00
33 -3.10267D-01 5.29708D-01 9.53916D+00 -3.12620D+00 -1.78111D+01 7.96694D-01 -1.99021D+00 3.88558D-01 2.83774D-01 -3.12962D-01
34 -2.37366D-02 8.85190D-02 -2.84655D+00 3.27409D+00 4.04451D-01 2.36150D-01 1.72571D-01 1.40616D+00 6.49298D-01 -9.87844D-01
35 4.51433D-01 9.52436D-01 1.31491D+00 1.56601D+00 -3.88492D+00 1.83778D-01 1.71626D+00 -7.30546D-01 -3.46541D-02 -1.17726D+00
36 -9.88613D-02 -5.03081D-01 1.28651D+00 -6.80386D+00 -7.51488D-01 1.26798D+00 -7.00999D-01 -7.28173D-01 3.11343D-01 2.18242D+00
37 4.43337D-01 -4.17205D-01 -9.47008D-01 1.64946D+00 1.24078D+00 8.75453D-02 -1.53523D-01 -1.37430D-01 1.10308D-01 1.20363D-01
38 -1.70578D+00 -2.36478D+00 -4.93113D-02 3.53696D-02 -3.74082D-01 8.15735D-02 -9.69122D-01 1.14721D+00 2.58202D-01 -1.14288D-01
39 -3.22131D+00 6.75226D-01 9.62117D-01 -1.96883D+00 4.10217D-02 7.95930D-01 1.94027D+00 -1.10220D+00 -5.26577D-01 -3.80299D-02
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 4.14725D+01
22 1.73664D+00 3.98871D+01
23 1.78577D+01 -3.78240D+01 3.73285D+02
24 -1.90393D+01 -7.45438D+00 -7.84011D+01 7.10935D+01
25 -2.82827D+00 1.82725D+00 1.54173D-01 -2.64200D+00 3.08868D+01
26 2.64281D+00 1.24804D+00 1.63487D-01 -1.67814D+00 7.79134D+00 3.11658D+01
27 -1.79528D+00 -2.89687D+00 -5.17918D-02 5.13445D+00 -3.10691D+01 -2.00614D+01 7.36284D+01
28 2.87539D+00 -4.72980D-01 2.57317D-01 1.04182D-01 -1.79927D+01 -5.23946D+00 2.44743D+01 1.62067D+01
29 -1.59141D+00 -5.82045D-01 8.98659D-01 3.27275D-01 -4.44447D+00 -8.68477D+00 9.11653D+00 4.50118D+00 6.45844D+00
30 -3.05516D+00 4.41459D-01 -5.02763D-01 -9.26777D-01 2.40572D+01 1.02445D+01 -4.84951D+01 -2.55196D+01 -9.34271D+00 4.77016D+01
31 5.38284D-01 -1.01905D-01 -1.05583D+00 1.17310D+00 -5.40369D+00 1.64801D+00 1.43593D+00 1.58382D-01 -1.91948D+00 2.23136D+00
32 -6.51223D-01 1.21237D+00 -1.49197D+00 -1.22527D+00 7.27143D-01 -1.43977D+01 3.08487D+00 -1.25313D+00 4.47164D-02 2.48576D+00
33 2.30644D-01 2.22970D-01 1.19012D+00 -6.24187D-01 1.97735D+00 1.83935D+00 -8.00162D+00 1.71804D+00 3.48223D+00 -3.34731D+00
34 4.88606D-01 8.96173D-01 1.02243D+00 -8.54532D-01 1.34454D+00 -1.01826D+00 -2.89786D+00 -2.04717D-01 1.60663D-01 -3.30928D-02
35 1.02699D+00 4.84410D-01 -2.51983D+00 8.30410D-01 1.52095D+00 -4.28252D+00 -9.59762D-01 -5.03621D-01 4.74727D-01 5.95886D-01
36 -4.35461D-01 -6.41940D-01 2.32410D-01 1.35746D+00 -3.97432D+00 3.31951D+00 4.26846D+00 3.68826D-01 -3.99933D-01 -6.95344D-01
37 -1.25062D-01 2.91428D-03 4.09024D-01 -5.54961D-01 -1.39876D-01 -9.47534D-02 3.75937D-01 2.83492D-01 2.63109D-01 -4.77663D-01
38 -5.48155D-01 -1.21007D-01 -3.74294D-01 -1.65235D-01 -1.57958D-01 -2.21952D-02 4.31649D-01 2.23187D-01 8.83664D-02 -3.89715D-01
39 8.89066D-01 -5.62635D-01 3.16569D-01 2.14425D-01 2.01636D-01 -3.56852D-01 -1.48077D-01 -2.68330D-01 -2.47244D-02 4.20494D-01
31 32 33 34 35 36 37 38 39
----- ----- ----- ----- -----
31 2.10656D+01
32 -1.61620D+01 5.72611D+01
33 -1.97345D+01 3.86287D+00 3.53177D+01
34 -2.10496D+01 3.46175D+01 1.47055D+01 7.92082D+01
35 3.48041D+01 -9.27225D+01 -1.67236D+01 -1.36312D+02 3.55979D+02
36 1.42732D+01 -1.61470D+01 -1.90127D+01 -5.09337D+01 6.92059D+01 6.43101D+01
37 -1.55478D-02 -1.56843D-01 -2.57100D-01 1.48738D-01 -2.13387D-01 1.48839D-01 2.54723D+02
38 1.91992D-01 -1.53896D-02 -4.86628D-01 -1.77460D-01 1.98381D-01 5.99703D-01 1.64343D+02 2.02989D+02
39 -4.51291D-01 4.18551D-01 2.76384D-01 1.57288D-01 2.18504D-02 5.94991D-01 -1.10962D+02 -8.73221D+01 5.79184D+01
center of mass
--------------
x = 0.06119528 y = -0.01720645 z = -0.13221790
moments of inertia (a.u.)
------------------
1722.552732782591 -130.228730821901 531.915541281697
-130.228730821901 1365.385428304007 504.513439647949
531.915541281697 504.513439647949 982.539348519154
Rotational Constants
--------------------
A= 0.140845 cm-1 ( 0.202639 K)
B= 0.037325 cm-1 ( 0.053702 K)
C= 0.029652 cm-1 ( 0.042662 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 55.364 kcal/mol ( 0.088228 au)
Thermal correction to Energy = 60.312 kcal/mol ( 0.096113 au)
Thermal correction to Enthalpy = 60.904 kcal/mol ( 0.097057 au)
Total Entropy = 86.673 cal/mol-K
- Translational = 40.528 cal/mol-K (mol. weight = 132.0283)
- Rotational = 28.715 cal/mol-K (symmetry # = 1)
- Vibrational = 17.430 cal/mol-K
Cv (constant volume heat capacity) = 29.503 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 23.545 cal/mol-K
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Projected Frequencies expressed in cm-1)
1 2 3 4 5 6
P.Frequency -0.00 -0.00 -0.00 0.00 0.00 0.00
1 0.00432 0.05936 0.00054 -0.06009 0.12632 -0.06629
2 0.02400 -0.00792 -0.09702 0.02110 0.03872 0.00107
3 -0.07613 0.02808 -0.10217 -0.02706 0.00295 -0.04603
4 0.02869 0.04684 0.00483 -0.07773 0.05885 -0.00792
5 0.03385 -0.01422 -0.09332 0.01326 0.01351 0.02381
6 -0.05514 -0.01047 -0.05463 -0.05816 -0.00916 -0.01477
7 0.03348 0.03790 0.01306 -0.11374 0.04291 0.05438
8 0.03578 0.00126 -0.12014 0.00964 -0.02456 0.06206
9 -0.05102 -0.02782 -0.03230 -0.09471 -0.00690 0.03228
10 0.02786 0.03406 0.01973 -0.14343 0.05567 0.09366
11 0.01235 0.03127 -0.15369 0.02643 0.00565 0.03834
12 -0.05126 -0.02337 -0.03817 -0.08184 -0.00867 0.01511
13 0.04737 0.04424 0.00016 -0.05613 0.01006 -0.01806
14 0.04372 -0.03831 -0.06032 0.00761 0.02346 0.01067
15 -0.03956 -0.03008 -0.03129 -0.05324 -0.02242 -0.02920
16 0.07391 0.03017 0.00534 -0.07754 -0.06359 0.04894
17 0.05009 -0.04173 -0.05901 0.00246 0.00585 0.02670
18 -0.01576 -0.07153 0.01963 -0.08150 -0.03723 -0.00318
19 0.08702 0.03093 -0.00087 -0.04944 -0.09678 0.02161
20 0.05948 -0.06659 -0.02441 -0.00266 0.01919 0.01025
21 -0.00536 -0.08207 0.03181 -0.07027 -0.04730 -0.02350
22 0.10728 0.02194 0.00108 -0.05698 -0.15226 0.05899
23 0.06578 -0.07448 -0.01569 -0.00719 0.01072 0.01698
24 0.01250 -0.11145 0.06773 -0.08613 -0.05922 -0.01115
25 0.07056 0.04590 -0.01121 -0.00476 -0.04851 -0.06899
26 0.06010 -0.08302 0.00224 -0.00116 0.04939 -0.02075
27 -0.02111 -0.04815 -0.01049 -0.03141 -0.04057 -0.06781
28 0.07869 0.04903 -0.01808 0.02599 -0.06796 -0.10675
29 0.06769 -0.10621 0.03531 -0.00492 0.06627 -0.04028
30 -0.01505 -0.05115 -0.00756 -0.01512 -0.04792 -0.09275
31 0.04545 0.05322 -0.00928 -0.01459 0.01869 -0.08538
32 0.04920 -0.06175 -0.02541 0.00573 0.04893 -0.01699
33 -0.04257 -0.01666 -0.04858 -0.02426 -0.02442 -0.06665
34 0.02884 0.06375 -0.01448 0.00744 0.06551 -0.14079
35 0.04592 -0.06441 -0.01879 0.00894 0.06677 -0.03419
36 -0.05763 0.01169 -0.08362 0.00025 -0.01607 -0.09203
37 -0.00844 0.06365 0.00086 -0.06222 0.16071 -0.07910
38 0.03165 -0.00558 -0.10606 0.01411 0.00481 0.03335
39 -0.08991 0.04138 -0.11744 -0.04395 0.01659 -0.01640
7 8 9 10 11 12
P.Frequency 125.15 151.73 185.53 285.97 313.14 390.11
1 -0.00168 0.10330 -0.06555 -0.02264 0.02177 -0.04559
2 -0.00385 0.04100 -0.04722 -0.00807 0.02129 0.00134
3 -0.02197 0.08887 0.10960 -0.05223 0.03569 0.06666
4 -0.00269 -0.00559 0.01238 0.01784 -0.08840 -0.02063
5 0.00093 -0.00410 -0.02763 0.00720 -0.02639 0.00921
6 -0.00042 -0.00349 -0.00460 0.01580 -0.06019 0.03657
7 0.08532 -0.05918 0.02423 -0.02163 0.04736 -0.04144
8 0.01973 -0.02310 0.08860 -0.04515 0.03116 -0.12059
9 0.08882 -0.05110 -0.04198 0.00703 0.05069 0.09348
10 0.18373 -0.08624 0.01619 0.18957 0.10137 0.03074
11 0.03212 0.03245 0.14697 0.53629 -0.16435 -0.10759
12 0.05374 -0.03557 -0.03318 -0.01471 0.01066 0.06959
13 -0.06726 -0.05602 0.04151 -0.02986 -0.07135 0.00312
14 -0.01289 -0.02164 -0.06657 -0.00496 -0.02717 0.01255
15 -0.04055 -0.03923 -0.02820 -0.01895 -0.05019 0.00971
16 -0.05822 0.03541 0.00959 -0.04132 -0.08967 0.04594
17 -0.00786 0.00087 -0.07412 -0.01398 -0.03160 0.03535
18 -0.04147 0.02147 0.00649 -0.02404 -0.05434 -0.05817
19 -0.03841 0.07406 -0.02547 0.04706 0.08815 0.04995
20 -0.00784 0.01567 -0.03332 0.01115 0.01540 -0.01948
21 -0.02991 0.04682 0.01002 0.02523 0.05265 -0.08480
22 -0.02214 0.16539 -0.05524 0.06360 0.12064 0.07990
23 -0.00522 0.03727 -0.03119 0.01423 0.02434 -0.02858
24 -0.02257 0.10242 0.03218 0.03149 0.07406 -0.13578
25 0.00395 -0.01323 -0.00418 0.02856 0.05842 0.01570
26 -0.00085 -0.00012 0.03307 0.01127 0.01252 0.01224
27 -0.00134 -0.01013 -0.01507 0.01445 0.02878 -0.03586
28 0.12498 0.00827 -0.00843 -0.02386 -0.05416 -0.00165
29 0.02630 0.01300 0.10782 -0.00403 -0.00039 0.08994
30 0.07209 0.00469 -0.00431 -0.01855 -0.03679 -0.03921
31 -0.09180 -0.10738 0.03473 0.02632 0.06259 0.00932
32 -0.02245 -0.02989 -0.01738 0.00787 0.00946 -0.00434
33 -0.05346 -0.07212 -0.05149 0.01578 0.02674 -0.00560
34 -0.08457 -0.17262 0.06048 -0.03350 0.07453 -0.00013
35 -0.02227 -0.04698 0.00277 -0.00910 0.01312 -0.01396
36 -0.04333 -0.11582 -0.09190 -0.02140 0.03279 0.01326
37 0.02121 0.13524 -0.11024 0.18375 -0.00045 -0.10228
38 0.00663 -0.01153 0.03074 0.12203 -0.06463 0.03189
39 0.04606 0.06467 0.15317 0.61472 -0.16157 0.00116
13 14 15 16 17 18
P.Frequency 416.78 462.09 485.39 534.89 566.98 619.37
1 -0.03817 0.03217 -0.03015 -0.01283 0.00616 0.04716
2 -0.05826 0.03753 0.03110 0.08520 0.00242 -0.09345
3 0.09689 0.00724 -0.00915 -0.03289 0.00004 -0.02329
4 0.01998 -0.14580 -0.01247 0.00794 0.00348 -0.02237
5 -0.03739 -0.04078 0.00860 0.06755 0.00342 -0.04794
6 -0.02213 -0.09811 0.00172 0.04768 0.00440 0.03715
7 0.02693 -0.00577 0.01721 -0.05746 -0.00297 -0.03662
8 -0.06224 -0.00168 0.00381 -0.01930 0.00591 0.07213
9 -0.00984 0.04084 0.00587 0.06284 0.00482 0.01992
10 0.09840 0.21547 -0.25170 0.00677 0.00515 -0.12004
11 0.05146 0.15930 -0.66220 0.09539 0.00526 -0.01073
12 -0.02742 -0.02431 0.03962 0.05245 0.00223 0.04312
13 -0.00374 0.01313 0.00580 0.03101 -0.02435 -0.02196
14 0.01385 -0.00528 0.00964 -0.02978 -0.00569 0.01133
15 -0.00761 0.00021 -0.00537 -0.01597 -0.01105 0.05894
16 -0.02600 0.10074 0.00073 -0.01468 0.00210 -0.03049
17 0.04431 0.00980 -0.03474 -0.09576 0.00115 0.05785
18 0.01646 0.06791 0.01506 0.03777 0.01046 0.01803
19 -0.04038 -0.06348 -0.00983 -0.03903 -0.03441 -0.01129
20 0.09799 -0.01022 0.00088 0.00136 -0.00886 0.01462
21 0.03256 -0.01799 0.01043 0.08232 -0.00804 0.02003
22 -0.07726 -0.03796 -0.02478 -0.13651 -0.01851 -0.01706
23 0.11401 0.00251 0.00661 0.01139 -0.00243 0.01267
24 0.09529 0.02457 0.05152 0.17405 0.00773 0.01748
25 0.02192 -0.04012 0.00238 0.05159 0.01812 0.07529
26 0.03783 -0.01343 0.02180 -0.01279 -0.01267 -0.07366
27 -0.04522 -0.03713 -0.01941 -0.06225 -0.00824 -0.08563
28 0.05138 0.02751 0.02172 0.03760 0.00859 0.03195
29 -0.09604 -0.00297 -0.01956 -0.00381 0.01024 0.06250
30 -0.05127 0.00364 -0.02163 -0.06597 -0.00870 -0.08544
31 -0.00543 0.04005 0.01272 0.01934 0.07812 -0.02762
32 0.07879 0.00967 0.01991 -0.01758 0.01549 -0.00667
33 -0.02320 0.00932 -0.01958 -0.05823 0.05084 0.02666
34 -0.00362 0.07923 -0.02977 0.08618 -0.76259 -0.01640
35 0.08608 0.02273 0.01856 0.00234 -0.22101 -0.03837
36 -0.05154 0.02453 -0.07591 -0.02441 -0.43246 0.17154
37 -0.15085 0.16082 0.19256 -0.05404 -0.02163 0.11953
38 0.01747 -0.04562 0.09341 0.02979 -0.01353 -0.12306
39 -0.00654 0.13398 0.56918 -0.22109 -0.08767 0.07976
19 20 21 22 23 24
P.Frequency 638.29 640.92 723.01 818.96 908.45 939.35
1 0.02183 0.03206 0.00099 0.01593 0.00457 0.00884
2 -0.01015 -0.05140 -0.00135 -0.03666 -0.00862 -0.02076
3 -0.00517 -0.03006 0.00014 -0.00550 0.00153 -0.00114
4 -0.06600 -0.00070 0.01314 0.00328 0.00757 0.01969
5 -0.03277 -0.02965 0.00505 0.01394 0.00401 0.00268
6 -0.01378 0.08599 0.00315 -0.00284 -0.00001 -0.01368
7 -0.02381 -0.05424 -0.00038 -0.04869 -0.00931 -0.04618
8 0.01808 0.05295 0.00152 0.01741 0.00385 0.01762
9 0.02552 0.04685 0.00070 0.04732 0.00815 0.04348
10 0.02327 -0.12707 -0.00757 -0.02398 -0.01258 0.00412
11 0.05562 0.04657 -0.02120 -0.08298 -0.01553 -0.01891
12 0.01251 0.07289 0.00127 0.02780 0.00729 0.02170
13 0.15117 -0.06536 -0.07770 0.05400 -0.05455 0.02391
14 0.01740 -0.06763 -0.02030 -0.04656 -0.01609 0.00229
15 0.09531 -0.02524 -0.05384 -0.04309 -0.04553 -0.02266
16 -0.03364 0.05877 0.07136 0.01435 0.01332 -0.07728
17 -0.03298 -0.04575 0.02283 0.04595 0.02868 0.10304
18 -0.04646 -0.02771 0.04101 -0.05893 0.02870 0.07836
19 0.02942 0.01585 -0.08230 -0.03563 0.07500 0.00143
20 0.00142 0.00615 -0.01294 0.14972 0.01158 -0.09380
21 -0.01261 -0.04754 -0.04453 0.00303 0.04562 0.00792
22 -0.20781 0.08880 -0.09596 -0.01852 -0.70768 0.28858
23 -0.05348 0.03652 -0.01544 0.17873 -0.19070 -0.10170
24 -0.14200 0.04159 -0.04986 0.06096 -0.47197 -0.13845
25 0.05686 -0.06446 0.18209 -0.01220 -0.03038 -0.00583
26 0.07974 0.12145 0.03810 -0.04600 -0.01107 -0.01916
27 0.05981 -0.00354 0.11157 0.02376 -0.01309 0.02268
28 -0.01460 0.02167 -0.05112 -0.03347 0.00626 -0.00479
29 -0.03016 -0.04638 -0.01131 -0.00441 -0.00165 -0.02263
30 -0.00937 -0.00610 -0.02490 0.05696 0.00961 0.01482
31 -0.07023 0.02840 -0.03020 0.05415 0.02460 0.06053
32 0.01126 0.06862 -0.01564 -0.10404 0.00063 0.03418
33 -0.05064 0.00625 -0.02182 -0.03980 -0.01135 -0.11327
34 -0.15786 0.09534 0.04864 0.07256 0.03059 0.11314
35 0.00698 0.12566 0.00382 -0.08726 0.00694 0.07997
36 -0.17879 -0.10215 0.03192 -0.12232 -0.03325 -0.23211
37 0.07999 0.07528 0.00263 0.02123 0.00283 -0.01306
38 -0.07569 -0.12942 0.00744 0.00220 0.00083 0.01013
39 0.00285 -0.07542 0.01926 0.06503 0.01514 0.00659
25 26 27 28 29 30
P.Frequency 1068.30 1078.55 1215.55 1296.81 1346.22 1376.95
1 -0.04503 -0.00595 0.02900 -0.04022 0.00998 0.04087
2 0.09479 0.02090 -0.08863 0.02359 0.00683 0.00573
3 -0.01103 -0.00487 0.00698 0.01590 0.00034 -0.01673
4 -0.03804 -0.00414 -0.12272 0.02100 0.02586 -0.03266
5 -0.07512 0.00211 0.13794 -0.07309 -0.06795 -0.02831
6 0.08941 0.00169 0.07411 0.01008 -0.03516 -0.02752
7 0.07148 0.01370 0.07018 0.00832 -0.00199 0.03649
8 -0.02464 -0.00604 -0.03822 -0.00217 0.00835 -0.01083
9 -0.05302 -0.01324 -0.04799 0.01981 0.02057 0.02143
10 -0.15604 0.00640 -0.12833 -0.25347 -0.19490 -0.52059
11 0.11205 -0.00701 0.08059 0.14318 0.10477 0.19786
12 0.04340 -0.01021 0.04049 0.13439 0.10360 0.25592
13 -0.02290 0.02652 -0.01599 0.00510 -0.06133 0.01291
14 -0.08646 -0.05979 0.06741 0.11518 0.13734 -0.04158
15 0.06859 -0.01604 -0.00308 -0.05568 0.04078 -0.00319
16 -0.01148 -0.04640 -0.00095 -0.00601 -0.00203 0.00331
17 0.05715 0.07176 -0.01421 -0.03667 -0.00429 -0.02305
18 -0.00498 0.04988 0.01137 0.02190 0.00537 0.00721
19 -0.00072 -0.00606 -0.00429 0.00085 0.01916 -0.01601
20 0.03315 -0.00945 -0.00779 0.02471 -0.02143 0.03033
21 -0.01428 0.00871 0.00504 -0.01178 -0.02406 0.01199
22 0.00542 0.09380 0.00171 0.04834 -0.19107 0.16963
23 0.02866 -0.03477 -0.00675 0.01249 0.03006 -0.01445
24 -0.04306 -0.11609 0.01792 -0.07952 0.31198 -0.28325
25 0.01460 -0.02912 -0.00531 -0.00802 -0.01152 0.00459
26 -0.04259 0.16365 0.01299 0.01040 0.03112 -0.01145
27 -0.00185 -0.01932 0.00575 0.00820 0.00694 -0.00031
28 -0.00077 0.03566 0.00129 -0.00897 0.01083 -0.00041
29 0.01180 -0.01382 -0.00563 -0.01003 0.00038 0.00075
30 -0.00149 -0.05348 -0.00024 0.01923 -0.01811 -0.00008
31 0.01736 0.00364 0.03613 0.04471 0.01994 -0.00474
32 -0.00268 -0.13810 -0.03108 -0.00608 -0.09489 0.02518
33 -0.02892 0.05052 -0.04379 -0.07092 0.00770 -0.00141
34 0.12665 -0.03770 0.04628 -0.18090 0.20736 -0.05796
35 0.10976 -0.18543 -0.02380 -0.22028 0.07091 -0.01884
36 -0.27130 0.14980 -0.07621 0.39560 -0.38094 0.10015
37 0.17197 0.01523 0.01525 0.22793 -0.12695 -0.32456
38 -0.18814 -0.00211 -0.08385 -0.34531 0.16138 0.47836
39 -0.05653 -0.00566 -0.00851 -0.05231 -0.00589 0.03070
31 32 33 34 35 36
P.Frequency 1411.78 1484.60 1594.27 1767.19 1980.90 3354.18
1 -0.00841 -0.02669 0.00796 -0.01466 0.00079 -0.00024
2 -0.00316 -0.01375 -0.00267 -0.01494 0.00097 0.00070
3 0.00574 0.01772 -0.00338 0.01246 -0.00068 -0.00025
4 0.01698 0.02026 -0.01401 0.05540 -0.00391 -0.00066
5 -0.00407 0.05240 0.00680 0.09137 -0.00414 -0.00086
6 -0.00061 -0.06442 0.01542 -0.12140 0.00785 0.00143
7 -0.01320 0.01418 -0.00120 -0.00021 -0.00034 0.00056
8 0.00659 -0.01639 0.00026 -0.00550 -0.00011 -0.00003
9 -0.00419 0.03191 -0.00136 0.01813 -0.00053 -0.00013
10 0.15697 -0.37625 0.03146 -0.14541 0.00770 -0.00233
11 -0.04851 0.14949 -0.00836 0.06050 -0.00275 0.00006
12 -0.07252 0.19268 -0.01162 0.07806 -0.00053 -0.00614
13 -0.01808 0.06752 0.03545 -0.08020 0.01673 0.00046
14 0.06958 -0.02197 -0.03010 -0.06938 -0.00422 0.00282
15 0.00102 -0.10148 -0.04467 0.15825 -0.02557 -0.00184
16 -0.00166 -0.00221 -0.07460 -0.00521 0.00442 0.00022
17 -0.08910 0.02572 -0.04397 -0.02767 0.00861 0.00140
18 0.03939 -0.00893 0.14536 0.01950 -0.01121 -0.00087
19 -0.02545 -0.00260 0.07447 0.01351 -0.00557 0.00667
20 0.07045 -0.02995 0.05994 0.02684 0.00858 -0.07165
21 0.01085 0.01719 -0.15398 -0.03432 0.00625 0.01805
22 0.34968 -0.02997 -0.10837 0.01123 -0.03950 -0.09671
23 -0.02406 -0.02416 0.12375 0.04349 0.02500 0.92407
24 -0.58035 0.07772 0.14407 -0.03533 0.05487 -0.21510
25 0.00300 0.00921 0.00785 -0.01235 -0.10139 0.00080
26 -0.01533 -0.01662 -0.03191 0.00749 -0.06215 0.00221
27 0.00318 -0.00860 0.00110 0.01777 0.19307 -0.00212
28 0.01482 0.00009 -0.00475 0.00808 0.07078 -0.00007
29 0.00956 0.00590 0.00860 0.00120 0.02743 0.00006
30 -0.02742 -0.00356 0.00500 -0.01333 -0.12788 0.00035
31 -0.02073 -0.06033 -0.01610 0.02608 0.00088 0.00119
32 -0.03461 0.01514 0.00928 -0.00541 0.01069 -0.00546
33 0.04653 0.09611 0.02116 -0.04165 -0.00674 -0.00035
34 0.14955 0.09309 -0.00638 -0.02400 -0.02633 -0.02682
35 0.12671 0.16333 0.02436 -0.05411 -0.01802 0.06653
36 -0.30066 -0.22902 0.00128 0.06228 0.05175 0.01577
37 0.05988 0.22024 -0.04409 0.12057 -0.00623 0.00375
38 -0.10971 -0.32402 0.05511 -0.19038 0.00721 0.00179
39 -0.02190 -0.01710 -0.00778 -0.00350 0.00183 -0.00051
37 38 39
P.Frequency 3495.94 3526.40 3542.55
1 -0.00229 -0.01598 0.04099
2 -0.00033 -0.01322 0.03456
3 0.00060 0.00767 -0.01967
4 -0.00037 0.00074 0.00001
5 -0.00059 -0.00016 0.00024
6 0.00067 -0.00017 0.00009
7 -0.00003 -0.01982 -0.00744
8 0.00009 0.00545 0.00194
9 -0.00323 -0.05343 -0.02033
10 0.01385 0.31735 0.11834
11 -0.00500 -0.08460 -0.03291
12 0.03687 0.83943 0.32143
13 0.00029 -0.00070 0.00082
14 -0.00128 0.00028 -0.00206
15 0.00019 0.00044 -0.00040
16 0.00010 -0.00003 0.00013
17 -0.00146 0.00029 0.00113
18 0.00054 -0.00038 -0.00075
19 0.00093 0.00011 -0.00022
20 -0.00566 0.00002 -0.00063
21 0.00067 0.00027 0.00077
22 -0.00578 -0.00048 -0.00127
23 0.07029 0.00070 0.00709
24 -0.01951 0.00086 -0.00004
25 0.00072 0.00005 0.00038
26 -0.00043 0.00025 0.00005
27 -0.00097 -0.00024 -0.00072
28 -0.00003 -0.00018 -0.00037
29 0.00008 -0.00033 -0.00025
30 0.00000 0.00023 0.00060
31 -0.02782 0.00143 -0.00100
32 0.06450 -0.00333 0.00191
33 0.01684 -0.00073 0.00096
34 0.36288 -0.01902 0.00945
35 -0.85650 0.04801 -0.02131
36 -0.21186 0.01051 -0.00627
37 0.03183 0.24973 -0.65232
38 0.02490 0.20254 -0.54120
39 -0.01458 -0.11647 0.30873
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.365 0.215 -0.138
2 -0.000 || 0.363 -0.347 -0.216
3 -0.000 || -0.076 0.546 0.417
4 0.000 || 0.589 -0.017 0.466
5 0.000 || 0.143 0.223 -0.282
6 0.000 || -0.150 0.106 -0.238
7 125.146 || 0.114 0.217 -0.383
8 151.734 || -0.039 -0.046 0.058
9 185.531 || -0.027 0.098 -0.096
10 285.972 || 1.030 1.057 1.156
11 313.135 || -0.306 0.412 0.110
12 390.113 || 0.203 0.165 -0.506
13 416.777 || 0.096 0.974 -0.729
14 462.088 || 0.523 0.074 -0.029
15 485.392 || -0.881 -2.174 2.584
16 534.895 || -0.215 -0.162 0.390
17 566.978 || 1.340 0.315 1.192
18 619.374 || 0.396 -0.123 -0.226
19 638.290 || -0.086 -0.040 0.140
20 640.922 || 0.490 0.137 -0.621
21 723.008 || 0.353 0.130 -0.007
22 818.961 || 0.519 0.830 -0.995
23 908.453 || -1.092 -0.231 -0.986
24 939.347 || 0.276 -0.443 0.250
25 1068.301 || 0.503 1.483 -1.389
26 1078.547 || 0.319 1.253 -0.962
27 1215.548 || -1.113 0.776 1.124
28 1296.811 || -0.515 -1.935 1.633
29 1346.217 || -0.779 -0.306 1.290
30 1376.952 || -0.954 1.075 0.537
31 1411.779 || -0.779 0.642 0.907
32 1484.603 || -0.584 -0.154 1.110
33 1594.271 || -0.191 -0.731 0.553
34 1767.194 || 0.514 -0.656 -0.602
35 1980.904 || -1.039 -0.735 2.014
36 3354.180 || -0.209 3.434 -1.097
37 3495.938 || 1.413 -1.180 -1.540
38 3526.399 || 0.217 0.793 2.597
39 3542.550 || -1.630 -3.068 2.879
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.008596 0.198 8.380 0.714
2 -0.000 || 0.012958 0.299 12.633 1.077
3 -0.000 || 0.020711 0.478 20.191 1.721
4 0.000 || 0.024459 0.564 23.844 2.033
5 0.000 || 0.006505 0.150 6.341 0.541
6 0.000 || 0.003918 0.090 3.820 0.326
7 125.146 || 0.008963 0.207 8.738 0.745
8 151.734 || 0.000302 0.007 0.295 0.025
9 185.531 || 0.000850 0.020 0.828 0.071
10 285.972 || 0.152354 3.515 148.522 12.662
11 313.135 || 0.011944 0.276 11.644 0.993
12 390.113 || 0.014058 0.324 13.705 1.168
13 416.777 || 0.064571 1.490 62.947 5.366
14 462.088 || 0.012145 0.280 11.839 1.009
15 485.392 || 0.527850 12.178 514.574 43.867
16 534.895 || 0.009731 0.224 9.486 0.809
17 566.978 || 0.143696 3.315 140.082 11.942
18 619.374 || 0.009654 0.223 9.411 0.802
19 638.290 || 0.001238 0.029 1.207 0.103
20 640.922 || 0.027967 0.645 27.264 2.324
21 723.008 || 0.006145 0.142 5.990 0.511
22 818.961 || 0.084387 1.947 82.265 7.013
23 908.453 || 0.096126 2.218 93.708 7.989
24 939.347 || 0.014514 0.335 14.149 1.206
25 1068.301 || 0.189906 4.381 185.130 15.782
26 1078.547 || 0.112506 2.596 109.677 9.350
27 1215.548 || 0.134660 3.107 131.273 11.191
28 1296.811 || 0.289327 6.675 282.050 24.045
29 1346.217 || 0.102469 2.364 99.892 8.516
30 1376.952 || 0.101990 2.353 99.425 8.476
31 1411.779 || 0.079812 1.841 77.805 6.633
32 1484.603 || 0.069243 1.597 67.502 5.755
33 1594.271 || 0.037976 0.876 37.021 3.156
34 1767.194 || 0.045801 1.057 44.649 3.806
35 1980.904 || 0.246128 5.678 239.938 20.455
36 3354.180 || 0.565226 13.040 551.010 46.974
37 3495.938 || 0.249755 5.762 243.474 20.756
38 3526.399 || 0.321696 7.422 313.605 26.735
39 3542.550 || 0.882668 20.364 860.468 73.355
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 7201.5s wall: 7225.3s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.09624375 -4.05191070 2.36038319 1.576
2 -0.96277024 -1.68275047 2.25461017 2.126
3 -2.69845122 -0.85894490 3.88329760 1.576
4 -2.04518341 -1.03300217 5.61837471 1.172
5 -0.16570052 -0.25428103 0.39375724 2.096
6 -0.78738641 2.34967646 0.39011915 2.126
7 0.15359920 3.20991814 -1.57215987 2.126
8 -0.03837840 5.10045213 -2.02104388 1.172
9 1.60183236 1.24920631 -3.16147950 2.096
10 2.65125500 1.63508210 -5.05279261 1.576
11 1.22006730 -0.88307331 -1.63307139 2.126
12 1.95465556 -2.60838587 -2.06776269 1.172
13 -1.44651192 -5.16717043 2.99181201 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 53, 0 ) 0
2 ( 43, 0 ) 0
3 ( 50, 0 ) 0
4 ( 59, 0 ) 0
5 ( 15, 0 ) 0
6 ( 52, 0 ) 0
7 ( 53, 0 ) 0
8 ( 24, 0 ) 0
9 ( 45, 0 ) 0
10 ( 63, 0 ) 0
11 ( 52, 0 ) 0
12 ( 20, 0 ) 0
13 ( 59, 0 ) 0
number of -cosmo- surface points = 588
molecular surface = 142.040 angstrom**2
molecular volume = 89.184 angstrom**3
G(cav/disp) = 1.570 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 1.000 1.172
5 6.000 2.096
6 7.000 2.126
7 7.000 2.126
8 1.000 1.172
9 6.000 2.096
10 8.000 1.576
11 7.000 2.126
12 1.000 1.172
13 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 : 13
No. of electrons : 66
Alpha electrons : 33
Beta electrons : 33
Charge : 2
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: 283
number of shells: 123
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
H 0.35 45 17.0 434
C 0.70 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 621
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
Loading old vectors from job with title :
swnc: ovcb theory=dft xc=b3lyp formula=C2H4N4O3 charge=2 mult=1
Time after variat. SCF: 11895.8
Time prior to 1st pass: 11895.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249710
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -522.5594317158 -9.92D+02 3.13D-07 1.84D-09 11909.3
d= 0,ls=0.0,diis 2 -522.5594317143 1.49D-09 2.29D-07 1.33D-08 11922.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62247334
Stack Space remaining (MW): 62.26 62257388
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -522.9061849889 -3.47D-01 2.31D-03 1.53D-02 11936.7
d= 0,ls=0.0,diis 2 -522.9073729305 -1.19D-03 3.35D-04 4.09D-02 11950.9
d= 0,ls=0.0,diis 3 -522.9112758732 -3.90D-03 2.03D-04 7.07D-04 11964.8
d= 0,ls=0.0,diis 4 -522.9113011560 -2.53D-05 6.74D-05 6.15D-04 11978.9
d= 0,ls=0.0,diis 5 -522.9113488996 -4.77D-05 3.06D-05 1.62D-04 11993.1
d= 0,ls=0.0,diis 6 -522.9113660584 -1.72D-05 6.69D-06 1.26D-05 12007.2
d= 0,ls=0.0,diis 7 -522.9113672735 -1.22D-06 3.32D-06 1.83D-06 12021.4
d= 0,ls=0.0,diis 8 -522.9113674378 -1.64D-07 9.73D-07 3.54D-07 12035.6
Total DFT energy = -522.911367437783
One electron energy = -1594.331318189680
Coulomb energy = 688.768125449661
Exchange-Corr. energy = -65.095596727278
Nuclear repulsion energy = 469.216340178919
COSMO energy = -21.468918149405
Numeric. integr. density = 65.999998467407
Total iterative time = 139.7s
COSMO solvation results
-----------------------
gas phase energy = -522.559431714296
sol phase energy = -522.911367437783
(electrostatic) solvation energy = 0.351935723487 ( 220.84 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.930106D+01
MO Center= -5.1D-02, -2.1D+00, 1.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.551331 1 O s 2 0.469649 1 O s
14 0.029970 1 O s 41 -0.027420 2 N s
Vector 2 Occ=2.000000D+00 E=-1.929505D+01
MO Center= -1.4D+00, -4.5D-01, 2.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.551334 3 O s 56 0.469646 3 O s
41 -0.032777 2 N s 68 0.029876 3 O s
Vector 3 Occ=2.000000D+00 E=-1.923499D+01
MO Center= 1.4D+00, 8.7D-01, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.551283 10 O s 211 0.469627 10 O s
Vector 4 Occ=2.000000D+00 E=-1.463660D+01
MO Center= -5.1D-01, -8.9D-01, 1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.557518 2 N s 29 0.465562 2 N s
Vector 5 Occ=2.000000D+00 E=-1.455753D+01
MO Center= 8.1D-02, 1.7D+00, -8.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.557300 7 N s 147 0.465624 7 N s
Vector 6 Occ=2.000000D+00 E=-1.453834D+01
MO Center= -4.2D-01, 1.2D+00, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.557316 6 N s 120 0.465685 6 N s
128 -0.031450 6 N s
Vector 7 Occ=2.000000D+00 E=-1.448248D+01
MO Center= 6.5D-01, -4.7D-01, -8.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.557360 11 N s 238 0.465521 11 N s
Vector 8 Occ=2.000000D+00 E=-1.043247D+01
MO Center= 8.5D-01, 6.6D-01, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.563074 9 C s 184 0.462857 9 C s
Vector 9 Occ=2.000000D+00 E=-1.043136D+01
MO Center= -8.8D-02, -1.3D-01, 2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 0.562990 5 C s 93 0.462908 5 C s
Vector 10 Occ=2.000000D+00 E=-1.310280D+00
MO Center= -5.9D-01, -1.0D+00, 1.4D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.366836 2 N s 6 0.274599 1 O s
60 0.266275 3 O s 41 0.255964 2 N s
10 0.213922 1 O s 64 0.202794 3 O s
37 0.173530 2 N s 14 -0.163580 1 O s
68 -0.145932 3 O s 29 -0.130998 2 N s
Vector 11 Occ=2.000000D+00 E=-1.250638D+00
MO Center= 4.4D-02, 1.0D+00, -4.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.324959 7 N s 124 0.303407 6 N s
128 0.175109 6 N s 155 0.172493 7 N s
188 0.150987 9 C s 242 0.126687 11 N s
246 0.126670 11 N s 97 0.124907 5 C s
147 -0.117762 7 N s 215 0.112664 10 O s
Vector 12 Occ=2.000000D+00 E=-1.185828D+00
MO Center= 1.1D+00, 8.1D-01, -2.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.460282 10 O s 219 0.323636 10 O s
188 0.253635 9 C s 211 -0.160451 10 O s
124 -0.135308 6 N s 218 0.101398 10 O pz
210 -0.100393 10 O s 184 -0.095954 9 C s
191 -0.094850 9 C pz 151 -0.093374 7 N s
Vector 13 Occ=2.000000D+00 E=-1.170452D+00
MO Center= -7.0D-01, -1.2D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
60 -0.385521 3 O s 6 0.371456 1 O s
64 -0.328806 3 O s 10 0.314750 1 O s
68 0.189138 3 O s 14 -0.177987 1 O s
56 0.133056 3 O s 2 -0.127989 1 O s
43 -0.113712 2 N py 35 -0.110065 2 N py
Vector 14 Occ=2.000000D+00 E=-1.083395D+00
MO Center= 3.2D-01, -5.2D-02, -4.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.386181 11 N s 246 0.258024 11 N s
97 0.233992 5 C s 151 -0.197533 7 N s
238 -0.141409 11 N s 6 -0.116159 1 O s
124 -0.114264 6 N s 10 -0.100977 1 O s
237 -0.089717 11 N s 93 -0.087371 5 C s
Vector 15 Occ=2.000000D+00 E=-9.998840D-01
MO Center= -2.2D-01, -4.5D-01, 5.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.247679 2 N s 97 0.223300 5 C s
242 -0.202938 11 N s 37 0.201638 2 N s
60 -0.199634 3 O s 64 -0.176441 3 O s
246 -0.174985 11 N s 41 -0.173156 2 N s
6 -0.172057 1 O s 10 -0.140750 1 O s
Vector 16 Occ=2.000000D+00 E=-8.942053D-01
MO Center= -7.3D-02, 8.2D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.307549 7 N s 124 -0.268326 6 N s
155 0.267944 7 N s 128 -0.256864 6 N s
33 0.190449 2 N s 196 0.147718 9 C s
41 -0.144965 2 N s 37 0.139108 2 N s
132 0.132188 6 N s 159 -0.132460 7 N s
Vector 17 Occ=2.000000D+00 E=-7.919309D-01
MO Center= 2.8D-01, 4.8D-01, -6.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.373913 7 N s 132 -0.295423 6 N s
188 -0.224187 9 C s 196 -0.218764 9 C s
242 0.158981 11 N s 105 0.151449 5 C s
244 -0.150450 11 N py 154 0.142442 7 N pz
126 0.138881 6 N py 192 -0.132289 9 C s
Vector 18 Occ=2.000000D+00 E=-7.651422D-01
MO Center= -2.1D-01, -2.1D-01, 4.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.235427 5 C s 33 -0.179862 2 N s
63 0.163001 3 O pz 245 0.151237 11 N pz
60 0.140751 3 O s 37 -0.134186 2 N s
64 0.133411 3 O s 101 0.114583 5 C s
190 0.113315 9 C py 155 0.112493 7 N s
Vector 19 Occ=2.000000D+00 E=-7.367553D-01
MO Center= -3.1D-01, -1.1D+00, 9.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.242397 1 O py 35 -0.182592 2 N py
4 0.162152 1 O py 12 0.145233 1 O py
34 0.133158 2 N px 63 0.133495 3 O pz
31 -0.119472 2 N py 6 -0.109832 1 O s
153 -0.110143 7 N py 275 -0.106826 13 H s
Vector 20 Occ=2.000000D+00 E=-7.049857D-01
MO Center= -1.2D-01, -3.9D-01, 3.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 0.189066 5 C pz 245 -0.183696 11 N pz
63 0.170230 3 O pz 34 0.159025 2 N px
188 0.153323 9 C s 96 0.128703 5 C pz
243 0.125362 11 N px 241 -0.123889 11 N pz
59 0.114300 3 O pz 36 -0.109452 2 N pz
Vector 21 Occ=2.000000D+00 E=-6.597858D-01
MO Center= -2.0D-01, 4.7D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.182365 7 N py 36 0.171434 2 N pz
99 0.165924 5 C py 127 0.166585 6 N pz
128 0.137682 6 N s 126 -0.133250 6 N py
174 0.128701 8 H s 149 0.126668 7 N py
154 -0.119172 7 N pz 32 0.115841 2 N pz
Vector 22 Occ=2.000000D+00 E=-6.328483D-01
MO Center= -2.4D-01, -5.9D-02, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.158370 2 N py 98 0.148015 5 C px
125 0.139766 6 N px 36 0.127092 2 N pz
154 0.125329 7 N pz 61 0.115313 3 O px
31 0.103489 2 N py 129 0.101415 6 N px
94 0.094965 5 C px 126 0.092503 6 N py
Vector 23 Occ=2.000000D+00 E=-6.239449D-01
MO Center= 5.8D-01, 2.7D-01, -1.1D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.259689 11 N py 153 0.196876 7 N py
190 -0.188905 9 C py 265 -0.188443 12 H s
240 0.177164 11 N py 264 -0.133305 12 H s
149 0.131685 7 N py 186 -0.128598 9 C py
159 0.120492 7 N s 248 0.111896 11 N py
Vector 24 Occ=2.000000D+00 E=-5.940461D-01
MO Center= -1.6D-01, 2.0D-01, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.173603 7 N px 61 -0.150301 3 O px
36 -0.132609 2 N pz 64 0.131917 3 O s
156 0.120281 7 N px 189 0.118856 9 C px
125 0.117187 6 N px 148 0.111948 7 N px
35 -0.111161 2 N py 65 -0.108853 3 O px
Vector 25 Occ=2.000000D+00 E=-5.659970D-01
MO Center= 1.3D+00, 7.9D-01, -2.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.408675 10 O s 218 -0.282878 10 O pz
215 0.272947 10 O s 214 -0.205002 10 O pz
188 -0.203615 9 C s 191 0.167911 9 C pz
216 0.168305 10 O px 222 -0.161086 10 O pz
192 -0.124746 9 C s 212 0.121480 10 O px
Vector 26 Occ=2.000000D+00 E=-5.568889D-01
MO Center= -4.9D-01, -1.4D+00, 1.4D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.274634 1 O px 10 0.246580 1 O s
11 0.200135 1 O px 3 0.189997 1 O px
6 0.182963 1 O s 63 -0.183531 3 O pz
64 0.162805 3 O s 37 -0.143957 2 N s
60 0.134581 3 O s 67 -0.128542 3 O pz
Vector 27 Occ=2.000000D+00 E=-5.116745D-01
MO Center= 6.9D-01, 8.4D-01, -1.5D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.219110 10 O px 189 0.185504 9 C px
220 0.173676 10 O px 125 -0.161424 6 N px
212 0.148118 10 O px 152 -0.138543 7 N px
218 0.136223 10 O pz 185 0.125854 9 C px
129 -0.118280 6 N px 243 0.111579 11 N px
Vector 28 Occ=2.000000D+00 E=-4.836153D-01
MO Center= -1.1D-01, 6.6D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 0.303612 6 N s 124 0.190722 6 N s
126 0.174245 6 N py 217 0.162857 10 O py
125 -0.150977 6 N px 130 0.140072 6 N py
127 0.137514 6 N pz 132 -0.132007 6 N s
221 0.127942 10 O py 155 -0.122719 7 N s
Vector 29 Occ=2.000000D+00 E=-4.797877D-01
MO Center= -3.4D-01, -2.8D-01, 5.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.215966 3 O px 128 0.198405 6 N s
9 -0.173592 1 O pz 64 -0.173624 3 O s
65 0.164270 3 O px 57 0.150029 3 O px
13 -0.145790 1 O pz 243 -0.120576 11 N px
5 -0.119259 1 O pz 124 0.111538 6 N s
Vector 30 Occ=2.000000D+00 E=-4.548301D-01
MO Center= 1.2D-01, -9.0D-01, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.293098 1 O pz 13 0.256089 1 O pz
5 0.200438 1 O pz 243 -0.174270 11 N px
247 -0.135922 11 N px 98 -0.131311 5 C px
239 -0.112128 11 N px 245 -0.106251 11 N pz
61 -0.105027 3 O px 216 0.102274 10 O px
Vector 31 Occ=2.000000D+00 E=-4.467714D-01
MO Center= -9.6D-01, -6.3D-01, 1.6D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
62 0.374642 3 O py 66 0.327288 3 O py
58 0.257470 3 O py 7 -0.172837 1 O px
132 -0.162652 6 N s 159 0.154791 7 N s
11 -0.135516 1 O px 3 -0.119462 1 O px
101 -0.113130 5 C s 105 -0.112429 5 C s
Vector 32 Occ=2.000000D+00 E=-4.020223D-01
MO Center= 8.2D-01, 9.1D-01, -1.7D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.338272 10 O py 221 0.285921 10 O py
213 0.232975 10 O py 128 -0.189105 6 N s
41 0.135360 2 N s 127 -0.127485 6 N pz
154 0.112304 7 N pz 216 -0.111689 10 O px
153 0.096382 7 N py 124 -0.093838 6 N s
Vector 33 Occ=2.000000D+00 E=-3.627474D-01
MO Center= 5.3D-02, -5.1D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.188336 11 N px 9 0.172805 1 O pz
34 -0.171705 2 N px 13 0.166621 1 O pz
247 0.160554 11 N px 38 -0.149436 2 N px
216 -0.144022 10 O px 239 0.124607 11 N px
245 0.121228 11 N pz 220 -0.120076 10 O px
Vector 34 Occ=0.000000D+00 E=-2.478559D-01
MO Center= -1.5D-01, 5.8D-01, 1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 0.237713 6 N px 125 0.233758 6 N px
156 -0.223054 7 N px 152 -0.215080 7 N px
34 -0.186134 2 N px 38 -0.172125 2 N px
121 0.154049 6 N px 148 -0.140084 7 N px
131 0.138561 6 N pz 36 -0.135242 2 N pz
Vector 35 Occ=0.000000D+00 E=-9.111778D-02
MO Center= 6.5D-03, 3.3D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 0.382820 5 C px 98 0.285137 5 C px
129 -0.266294 6 N px 104 0.244697 5 C pz
125 -0.207400 6 N px 156 0.198238 7 N px
193 -0.185821 9 C px 94 0.181329 5 C px
100 0.174452 5 C pz 133 -0.174082 6 N px
Vector 36 Occ=0.000000D+00 E=-5.939295D-02
MO Center= 6.8D-01, 3.8D-01, -1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.486497 9 C px 189 0.309647 9 C px
102 0.282114 5 C px 195 0.282393 9 C pz
247 -0.280075 11 N px 220 -0.227408 10 O px
185 0.199991 9 C px 243 -0.185584 11 N px
216 -0.184521 10 O px 251 -0.183328 11 N px
Vector 37 Occ=0.000000D+00 E=-3.676479D-02
MO Center= -4.5D-01, -9.3D-01, 1.3D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.492149 12 H s 37 0.483238 2 N s
132 -0.477023 6 N s 159 -0.415734 7 N s
64 -0.391326 3 O s 85 0.374746 4 H s
108 0.341704 5 C pz 134 0.338543 6 N py
10 -0.328198 1 O s 44 -0.325434 2 N pz
Vector 38 Occ=0.000000D+00 E=-2.594206D-02
MO Center= -2.6D-01, -6.9D-02, 4.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 0.734032 2 N s 105 -0.484281 5 C s
176 -0.412771 8 H s 246 0.410477 11 N s
68 -0.397316 3 O s 64 -0.365376 3 O s
85 0.361833 4 H s 250 0.288791 11 N s
37 0.282239 2 N s 155 0.277795 7 N s
Vector 39 Occ=0.000000D+00 E=-1.505526D-02
MO Center= 9.1D-03, -2.8D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 1.539900 6 N s 105 -0.650071 5 C s
159 -0.650391 7 N s 176 -0.545260 8 H s
162 -0.508540 7 N pz 277 0.485526 13 H s
192 -0.408298 9 C s 161 0.373421 7 N py
10 -0.361722 1 O s 155 0.358554 7 N s
Vector 40 Occ=0.000000D+00 E= 2.795834D-03
MO Center= 1.3D-01, 1.1D+00, -7.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.541863 2 N s 176 1.508433 8 H s
161 -1.328126 7 N py 196 -1.004579 9 C s
267 -0.985572 12 H s 175 0.951793 8 H s
252 -0.891059 11 N py 266 -0.553764 12 H s
14 -0.435967 1 O s 251 0.386461 11 N px
Vector 41 Occ=0.000000D+00 E= 8.674140D-03
MO Center= -1.8D-01, -8.8D-01, 1.2D+00, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.659526 2 N s 105 -1.359012 5 C s
267 1.122108 12 H s 196 -1.048342 9 C s
68 -0.821379 3 O s 37 0.760037 2 N s
85 -0.743506 4 H s 252 0.650356 11 N py
266 0.553223 12 H s 250 0.545721 11 N s
Vector 42 Occ=0.000000D+00 E= 2.222531D-02
MO Center= 1.1D-01, -3.4D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 2.165361 5 C s 223 -0.958709 10 O s
277 -0.943951 13 H s 14 -0.889842 1 O s
41 0.882629 2 N s 159 0.851296 7 N s
43 -0.828510 2 N py 199 -0.773085 9 C pz
132 -0.756465 6 N s 37 0.478864 2 N s
Vector 43 Occ=0.000000D+00 E= 3.342897D-02
MO Center= -2.7D-01, 2.7D-02, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.428712 9 C s 108 2.639628 5 C pz
199 2.278755 9 C pz 106 -1.978710 5 C px
159 -1.692682 7 N s 41 -1.635357 2 N s
197 -1.560571 9 C px 105 -1.182929 5 C s
85 -1.039956 4 H s 107 -0.971977 5 C py
Vector 44 Occ=0.000000D+00 E= 3.648301D-02
MO Center= 3.7D-01, 1.9D-01, -8.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.653434 7 N s 108 -2.423077 5 C pz
132 -2.336523 6 N s 199 -2.260554 9 C pz
105 2.243856 5 C s 196 -2.232194 9 C s
68 -1.148306 3 O s 223 -1.041488 10 O s
41 0.973007 2 N s 14 0.940623 1 O s
Vector 45 Occ=0.000000D+00 E= 4.724114D-02
MO Center= 5.6D-01, -6.3D-02, -2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.025793 9 C s 267 -1.754290 12 H s
68 -1.504827 3 O s 106 1.392503 5 C px
105 1.331849 5 C s 42 -1.225688 2 N px
43 1.078486 2 N py 107 -1.013109 5 C py
44 0.794303 2 N pz 85 -0.779212 4 H s
Vector 46 Occ=0.000000D+00 E= 5.538487D-02
MO Center= 1.8D-01, 1.3D-01, 9.9D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 3.541252 9 C s 132 2.730537 6 N s
105 -1.933823 5 C s 159 -1.823184 7 N s
161 1.525966 7 N py 176 -1.210192 8 H s
192 1.180127 9 C s 197 -1.136866 9 C px
107 -1.109790 5 C py 277 -1.101648 13 H s
Vector 47 Occ=0.000000D+00 E= 7.177644D-02
MO Center= 3.1D-01, 1.6D-01, -2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.004163 6 N s 159 -3.950976 7 N s
107 -3.800071 5 C py 41 -2.409583 2 N s
198 1.871520 9 C py 197 -1.589240 9 C px
14 1.361119 1 O s 196 1.327662 9 C s
108 1.223088 5 C pz 105 -1.107880 5 C s
Vector 48 Occ=0.000000D+00 E= 8.333581D-02
MO Center= -2.8D-01, -4.1D-01, -4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 2.130357 5 C px 107 1.828729 5 C py
132 -1.814291 6 N s 41 1.686890 2 N s
250 -1.571771 11 N s 197 -1.363473 9 C px
44 -1.285939 2 N pz 277 0.916102 13 H s
68 0.905730 3 O s 199 -0.819076 9 C pz
Vector 49 Occ=0.000000D+00 E= 8.659793D-02
MO Center= 4.5D-01, 2.1D-01, -2.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.676643 5 C s 196 -6.460694 9 C s
159 5.426699 7 N s 132 -4.434592 6 N s
199 -3.727432 9 C pz 250 3.001777 11 N s
161 -1.802135 7 N py 44 1.572186 2 N pz
197 1.550052 9 C px 68 -1.413279 3 O s
Vector 50 Occ=0.000000D+00 E= 9.571746D-02
MO Center= 2.0D-01, -7.9D-01, 6.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.306702 6 N s 41 4.210522 2 N s
159 -3.381622 7 N s 250 -2.912200 11 N s
267 -2.775714 12 H s 68 -2.692183 3 O s
198 -2.459191 9 C py 162 -2.041471 7 N pz
14 -1.723563 1 O s 44 1.662314 2 N pz
Vector 51 Occ=0.000000D+00 E= 1.005617D-01
MO Center= 8.3D-01, 3.1D-01, -1.4D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.022112 9 C s 105 -4.877205 5 C s
108 4.434438 5 C pz 161 4.406180 7 N py
41 -4.143527 2 N s 132 3.971950 6 N s
159 -3.745454 7 N s 198 -2.889903 9 C py
252 2.840177 11 N py 106 -2.303292 5 C px
Vector 52 Occ=0.000000D+00 E= 1.064371D-01
MO Center= -2.3D-01, 4.5D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.158298 2 N s 132 -1.790565 6 N s
14 -1.753103 1 O s 107 1.507726 5 C py
43 -1.498402 2 N py 160 -1.213806 7 N px
159 1.157313 7 N s 250 1.103965 11 N s
105 -1.071527 5 C s 267 0.914749 12 H s
Vector 53 Occ=0.000000D+00 E= 1.103588D-01
MO Center= 8.5D-02, 2.6D+00, -9.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 4.836432 11 N s 198 4.177741 9 C py
176 -4.047992 8 H s 105 3.505389 5 C s
107 3.521650 5 C py 161 2.689226 7 N py
196 -2.673056 9 C s 267 1.942955 12 H s
159 -1.486480 7 N s 43 -1.404244 2 N py
Vector 54 Occ=0.000000D+00 E= 1.143067D-01
MO Center= -3.4D-01, -1.0D+00, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.607809 2 N s 105 -5.399310 5 C s
132 -4.763791 6 N s 196 4.485780 9 C s
159 4.166450 7 N s 14 -2.673382 1 O s
252 -2.275940 11 N py 162 1.938805 7 N pz
135 1.888541 6 N pz 107 1.868423 5 C py
Vector 55 Occ=0.000000D+00 E= 1.215538D-01
MO Center= -2.0D-01, -3.2D-01, 1.6D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.858993 6 N s 159 -6.114796 7 N s
41 -6.062896 2 N s 105 3.268547 5 C s
107 -3.095911 5 C py 162 -2.510319 7 N pz
84 -2.247404 4 H s 68 2.200351 3 O s
108 2.142340 5 C pz 135 -2.133263 6 N pz
Vector 56 Occ=0.000000D+00 E= 1.329746D-01
MO Center= 8.4D-02, 6.6D-01, -6.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 13.908707 5 C s 159 13.864886 7 N s
196 -13.749989 9 C s 108 -12.000371 5 C pz
132 -10.958934 6 N s 106 6.413931 5 C px
41 6.197435 2 N s 199 -5.330986 9 C pz
250 -4.634175 11 N s 135 4.552034 6 N pz
Vector 57 Occ=0.000000D+00 E= 1.357334D-01
MO Center= -2.5D-01, -1.1D+00, 5.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.045979 3 O s 14 3.913850 1 O s
43 3.574436 2 N py 42 -2.511244 2 N px
105 -2.116437 5 C s 250 2.056438 11 N s
277 2.027666 13 H s 41 1.751791 2 N s
267 -1.702242 12 H s 198 -1.638715 9 C py
Vector 58 Occ=0.000000D+00 E= 1.447878D-01
MO Center= 3.1D-01, -8.2D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.773129 9 C s 41 -10.865882 2 N s
108 6.359823 5 C pz 159 -4.252392 7 N s
250 -3.655320 11 N s 267 -3.615408 12 H s
107 -3.491390 5 C py 252 -3.284941 11 N py
199 3.189864 9 C pz 106 -3.133410 5 C px
Vector 59 Occ=0.000000D+00 E= 1.540855D-01
MO Center= -2.8D-01, 2.4D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 6.963988 9 C s 105 -6.298763 5 C s
107 -3.426330 5 C py 108 3.250651 5 C pz
68 3.230178 3 O s 14 -2.852156 1 O s
199 2.799044 9 C pz 43 -2.777331 2 N py
42 2.718700 2 N px 132 2.089120 6 N s
Vector 60 Occ=0.000000D+00 E= 1.603691D-01
MO Center= -1.9D-01, 1.5D-01, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 2.063703 9 C s 43 -1.801033 2 N py
162 1.662623 7 N pz 133 -1.406668 6 N px
160 1.357671 7 N px 14 -1.349130 1 O s
159 1.198973 7 N s 44 1.129717 2 N pz
134 -1.034865 6 N py 197 -0.964897 9 C px
Vector 61 Occ=0.000000D+00 E= 1.681918D-01
MO Center= -5.3D-02, -9.8D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 8.453731 6 N s 43 -5.675037 2 N py
14 -4.647938 1 O s 68 4.523489 3 O s
159 -4.506793 7 N s 107 4.449869 5 C py
42 3.772803 2 N px 105 -3.108413 5 C s
162 -2.902647 7 N pz 106 -2.521412 5 C px
Vector 62 Occ=0.000000D+00 E= 1.844069D-01
MO Center= -1.7D-01, 4.1D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 18.103802 9 C s 105 -14.016175 5 C s
108 8.220231 5 C pz 107 -6.084405 5 C py
199 4.468221 9 C pz 41 -4.359492 2 N s
106 -3.463343 5 C px 160 -2.901905 7 N px
162 2.769457 7 N pz 197 -2.434272 9 C px
Vector 63 Occ=0.000000D+00 E= 1.906753D-01
MO Center= -2.0D-01, 7.5D-01, 2.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 6.916649 5 C s 41 -3.850659 2 N s
196 -3.148455 9 C s 250 -2.518317 11 N s
43 -1.664011 2 N py 134 1.458611 6 N py
175 -1.461730 8 H s 135 -1.397888 6 N pz
101 1.139656 5 C s 162 -1.088440 7 N pz
Vector 64 Occ=0.000000D+00 E= 1.924392D-01
MO Center= 1.9D-01, -8.3D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 4.730810 5 C px 68 -4.023121 3 O s
42 -3.290149 2 N px 14 2.792714 1 O s
196 -2.611896 9 C s 132 -2.594879 6 N s
41 2.525934 2 N s 251 -2.340655 11 N px
43 2.105637 2 N py 105 2.068876 5 C s
Vector 65 Occ=0.000000D+00 E= 2.059147D-01
MO Center= -3.1D-01, -7.0D-01, 9.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.248624 2 N s 196 -7.049968 9 C s
108 -6.191905 5 C pz 107 4.044759 5 C py
44 3.308242 2 N pz 68 -2.531574 3 O s
105 2.533186 5 C s 132 -2.089175 6 N s
135 2.036912 6 N pz 199 -1.794081 9 C pz
Vector 66 Occ=0.000000D+00 E= 2.064123D-01
MO Center= -2.1D-01, -8.4D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.296416 7 N s 105 -2.379374 5 C s
135 2.156288 6 N pz 132 -1.945895 6 N s
41 1.911829 2 N s 42 -1.822205 2 N px
107 -1.804160 5 C py 198 -1.761572 9 C py
276 -1.658440 13 H s 68 -1.534306 3 O s
Vector 67 Occ=0.000000D+00 E= 2.202003D-01
MO Center= -4.5D-01, -4.2D-02, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 7.374641 9 C s 250 -5.403928 11 N s
41 -3.310118 2 N s 132 -2.500098 6 N s
159 -2.224452 7 N s 101 1.974705 5 C s
253 1.863024 11 N pz 106 -1.740117 5 C px
192 1.703312 9 C s 105 1.472960 5 C s
Vector 68 Occ=0.000000D+00 E= 2.203319D-01
MO Center= 2.2D-01, -3.9D-01, -7.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.571082 2 N s 105 -7.150519 5 C s
196 6.014856 9 C s 159 -5.851812 7 N s
107 5.087645 5 C py 253 4.616103 11 N pz
132 3.464437 6 N s 198 -2.729323 9 C py
250 -2.530651 11 N s 252 -2.536385 11 N py
Vector 69 Occ=0.000000D+00 E= 2.279106D-01
MO Center= 4.1D-01, -1.5D-01, 6.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 12.339419 5 C s 159 -10.486834 7 N s
196 -5.803508 9 C s 108 -5.296729 5 C pz
107 4.902236 5 C py 250 -4.571306 11 N s
132 3.323973 6 N s 101 3.022350 5 C s
106 2.713993 5 C px 252 -2.431667 11 N py
Vector 70 Occ=0.000000D+00 E= 2.400193D-01
MO Center= 6.7D-02, 2.5D-01, -2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.212340 5 C s 108 -7.773244 5 C pz
159 7.752855 7 N s 196 -7.077927 9 C s
250 -6.868670 11 N s 106 4.703130 5 C px
161 4.693581 7 N py 134 -3.771296 6 N py
175 -3.756529 8 H s 135 3.202440 6 N pz
Vector 71 Occ=0.000000D+00 E= 2.429948D-01
MO Center= 1.5D-01, -5.1D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.728620 2 N s 132 -6.988788 6 N s
42 4.499192 2 N px 43 -4.390023 2 N py
159 4.398659 7 N s 198 4.261734 9 C py
107 3.853684 5 C py 196 -3.787778 9 C s
276 -3.439312 13 H s 108 -3.323250 5 C pz
Vector 72 Occ=0.000000D+00 E= 2.503991D-01
MO Center= -1.1D-01, -6.4D-01, 4.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.874980 2 N s 159 -9.503519 7 N s
105 -5.362383 5 C s 43 4.553538 2 N py
252 -4.194961 11 N py 250 3.617453 11 N s
266 -3.403457 12 H s 135 -3.194907 6 N pz
107 2.957527 5 C py 132 2.575482 6 N s
Vector 73 Occ=0.000000D+00 E= 2.553803D-01
MO Center= 2.0D-02, -5.5D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 13.098591 2 N s 132 -12.309784 6 N s
159 7.129811 7 N s 44 -6.715193 2 N pz
105 -6.392166 5 C s 14 -6.002668 1 O s
162 4.534792 7 N pz 107 4.032890 5 C py
198 3.661278 9 C py 253 -3.436047 11 N pz
Vector 74 Occ=0.000000D+00 E= 2.662053D-01
MO Center= -2.5D-01, -8.9D-03, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 10.292907 11 N s 196 9.334681 9 C s
108 8.380558 5 C pz 105 -7.949141 5 C s
41 -7.590402 2 N s 106 -5.539371 5 C px
159 -3.595273 7 N s 135 -3.529964 6 N pz
161 3.047133 7 N py 266 -3.005240 12 H s
Vector 75 Occ=0.000000D+00 E= 2.743273D-01
MO Center= -2.0D-01, -8.9D-03, 4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 15.027134 11 N s 41 -13.578242 2 N s
132 -10.168307 6 N s 108 8.659192 5 C pz
159 7.941194 7 N s 106 -4.407903 5 C px
162 4.142724 7 N pz 43 -4.071387 2 N py
196 3.809192 9 C s 161 -3.280140 7 N py
Vector 76 Occ=0.000000D+00 E= 2.773686D-01
MO Center= 1.0D+00, 5.5D-01, -1.7D+00, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.841912 6 N s 105 4.650070 5 C s
41 -4.119935 2 N s 159 -4.062033 7 N s
199 -3.851098 9 C pz 135 -2.658115 6 N pz
108 2.622165 5 C pz 196 -2.569729 9 C s
161 2.019618 7 N py 43 -1.967102 2 N py
Vector 77 Occ=0.000000D+00 E= 2.813851D-01
MO Center= 1.0D+00, 9.8D-01, -2.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 11.709213 5 C s 41 -10.486753 2 N s
132 10.042463 6 N s 196 -7.634654 9 C s
199 -4.868880 9 C pz 197 3.948145 9 C px
159 -3.593744 7 N s 107 -3.219225 5 C py
198 2.375195 9 C py 226 1.987984 10 O pz
Vector 78 Occ=0.000000D+00 E= 2.951472D-01
MO Center= -7.3D-01, 1.5D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.107720 9 C s 41 -7.366307 2 N s
105 -6.775454 5 C s 107 -6.345285 5 C py
14 6.084919 1 O s 68 -5.890422 3 O s
43 5.198289 2 N py 42 -4.385457 2 N px
159 4.282444 7 N s 44 3.707131 2 N pz
Vector 79 Occ=0.000000D+00 E= 3.005863D-01
MO Center= -1.8D-01, 3.2D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.526552 7 N s 132 -5.327195 6 N s
42 -4.920062 2 N px 84 -4.611487 4 H s
196 4.361286 9 C s 71 3.912193 3 O pz
162 3.678981 7 N pz 43 3.170380 2 N py
108 3.134404 5 C pz 41 2.387403 2 N s
Vector 80 Occ=0.000000D+00 E= 3.164340D-01
MO Center= 3.6D-01, 4.9D-01, -1.1D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 33.736861 6 N s 196 32.274445 9 C s
159 -31.399493 7 N s 105 -28.682935 5 C s
108 19.119029 5 C pz 41 -17.006889 2 N s
199 10.929305 9 C pz 107 -9.188698 5 C py
106 -8.847420 5 C px 135 -7.898883 6 N pz
Vector 81 Occ=0.000000D+00 E= 3.302453D-01
MO Center= 5.1D-01, -4.1D-02, -6.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.150857 6 N s 159 -10.763713 7 N s
43 -10.253862 2 N py 14 -9.983386 1 O s
105 -7.702382 5 C s 196 5.923842 9 C s
41 5.583395 2 N s 250 -4.390552 11 N s
198 -3.605496 9 C py 42 3.385077 2 N px
Vector 82 Occ=0.000000D+00 E= 3.356836D-01
MO Center= 4.1D-01, 4.9D-01, -8.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 22.571921 6 N s 159 -21.127247 7 N s
41 11.565053 2 N s 162 -7.015539 7 N pz
223 -5.662132 10 O s 135 -5.482281 6 N pz
14 -4.920415 1 O s 250 4.687513 11 N s
161 4.295832 7 N py 105 -4.198125 5 C s
Vector 83 Occ=0.000000D+00 E= 3.441569D-01
MO Center= 4.3D-02, 1.1D+00, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 26.527972 6 N s 159 -26.127126 7 N s
134 12.893318 6 N py 41 11.278193 2 N s
135 -10.927500 6 N pz 162 -10.557937 7 N pz
43 8.840000 2 N py 160 8.431325 7 N px
161 -7.948219 7 N py 223 -6.734878 10 O s
Vector 84 Occ=0.000000D+00 E= 3.537007D-01
MO Center= 3.0D-01, 2.9D-01, -6.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -29.164884 7 N s 132 26.575801 6 N s
161 10.877021 7 N py 252 9.761369 11 N py
105 -9.648381 5 C s 196 8.665056 9 C s
250 8.590516 11 N s 162 -6.961351 7 N pz
266 5.324441 12 H s 135 -5.265720 6 N pz
Vector 85 Occ=0.000000D+00 E= 3.550994D-01
MO Center= -2.3D-02, 3.3D-01, 3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 48.091026 7 N s 132 -37.869457 6 N s
196 16.797965 9 C s 135 14.670801 6 N pz
41 -13.585468 2 N s 105 -13.650408 5 C s
162 11.353706 7 N pz 108 10.601502 5 C pz
44 -9.748731 2 N pz 68 9.508423 3 O s
Vector 86 Occ=0.000000D+00 E= 3.946689D-01
MO Center= 1.3D-01, -2.4D-01, -1.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.456829 6 N s 159 -10.478490 7 N s
14 8.515476 1 O s 105 5.835513 5 C s
135 -5.427732 6 N pz 162 -5.169129 7 N pz
41 -5.042044 2 N s 43 4.877791 2 N py
196 -4.235007 9 C s 252 -4.153055 11 N py
Vector 87 Occ=0.000000D+00 E= 4.078480D-01
MO Center= -4.7D-01, -1.3D+00, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 24.490487 2 N s 159 24.161262 7 N s
132 -21.342984 6 N s 14 -14.962558 1 O s
68 -14.560346 3 O s 196 -10.452554 9 C s
108 -8.839802 5 C pz 135 8.093606 6 N pz
44 6.907447 2 N pz 107 6.149857 5 C py
Vector 88 Occ=0.000000D+00 E= 4.290708D-01
MO Center= 2.4D-01, 3.7D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.292747 1 O s 41 -4.125297 2 N s
159 3.572230 7 N s 132 -2.964836 6 N s
43 2.699313 2 N py 15 -1.581710 1 O px
68 -1.521613 3 O s 276 -1.067625 13 H s
102 -1.026719 5 C px 107 -0.991553 5 C py
Vector 89 Occ=0.000000D+00 E= 4.457703D-01
MO Center= -3.0D-01, -2.5D-01, 5.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.291880 3 O s 14 -12.084556 1 O s
43 -7.903162 2 N py 42 6.463623 2 N px
132 4.723740 6 N s 223 4.067729 10 O s
175 -3.387318 8 H s 196 -3.270188 9 C s
161 3.244456 7 N py 16 -2.788392 1 O py
Vector 90 Occ=0.000000D+00 E= 4.625609D-01
MO Center= -4.6D-02, 1.4D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 40.862098 7 N s 132 -36.251997 6 N s
68 -13.863121 3 O s 196 -13.360979 9 C s
135 12.138099 6 N pz 105 10.393880 5 C s
14 10.297496 1 O s 162 8.222983 7 N pz
43 7.976598 2 N py 108 -7.088652 5 C pz
Vector 91 Occ=0.000000D+00 E= 5.123951D-01
MO Center= -7.6D-01, -9.3D-01, 2.0D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.040550 7 N s 132 11.693080 6 N s
68 6.715365 3 O s 14 -6.392327 1 O s
43 -5.759306 2 N py 42 5.113071 2 N px
135 -3.934791 6 N pz 84 3.720577 4 H s
196 3.578671 9 C s 105 -3.362808 5 C s
Vector 92 Occ=0.000000D+00 E= 5.200381D-01
MO Center= -5.1D-01, -1.6D+00, 1.5D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.059530 7 N s 41 11.871620 2 N s
132 -8.671012 6 N s 14 -6.348604 1 O s
43 -5.955268 2 N py 196 -5.679042 9 C s
108 -5.208952 5 C pz 44 4.976754 2 N pz
135 4.680940 6 N pz 276 -4.620405 13 H s
Vector 93 Occ=0.000000D+00 E= 5.463361D-01
MO Center= 1.2D-01, 4.1D-01, -1.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.730094 6 N s 159 -11.448258 7 N s
250 6.544750 11 N s 41 -6.012399 2 N s
105 -5.771434 5 C s 68 5.286091 3 O s
196 5.224497 9 C s 108 4.961257 5 C pz
135 -4.879012 6 N pz 175 -4.105030 8 H s
Vector 94 Occ=0.000000D+00 E= 5.546051D-01
MO Center= -9.8D-02, -8.1D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 9.240278 11 N s 14 7.454427 1 O s
68 -6.685767 3 O s 252 -5.089555 11 N py
42 -4.678903 2 N px 43 4.670877 2 N py
253 4.553253 11 N pz 103 4.472467 5 C py
105 -4.434260 5 C s 266 -4.434269 12 H s
Vector 95 Occ=0.000000D+00 E= 5.690099D-01
MO Center= 2.9D-02, 6.1D-01, -5.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.450472 6 N s 175 -5.342799 8 H s
42 -4.683522 2 N px 14 4.504954 1 O s
161 4.209005 7 N py 159 -4.179438 7 N s
41 -4.005107 2 N s 135 -3.802648 6 N pz
44 3.410690 2 N pz 252 3.301290 11 N py
Vector 96 Occ=0.000000D+00 E= 5.755942D-01
MO Center= 5.1D-01, 1.2D-02, -5.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.509762 6 N s 250 6.342275 11 N s
159 -6.171606 7 N s 14 4.284091 1 O s
68 -3.303645 3 O s 42 -2.869799 2 N px
135 -2.804213 6 N pz 43 2.744410 2 N py
41 -2.584381 2 N s 266 -2.406348 12 H s
Vector 97 Occ=0.000000D+00 E= 5.813809D-01
MO Center= 5.5D-01, 2.6D-01, -9.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 12.429899 11 N s 105 -6.953792 5 C s
266 -6.587245 12 H s 159 -6.425791 7 N s
175 5.931829 8 H s 161 -5.604541 7 N py
108 4.286118 5 C pz 132 4.205570 6 N s
246 3.763474 11 N s 104 3.684596 5 C pz
Vector 98 Occ=0.000000D+00 E= 5.909203D-01
MO Center= -2.3D-01, 1.3D-01, 7.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.287536 3 O s 159 -4.260043 7 N s
43 -3.342525 2 N py 14 -3.317757 1 O s
101 2.991525 5 C s 132 2.679434 6 N s
106 -2.285844 5 C px 250 2.280051 11 N s
196 2.218605 9 C s 108 2.206384 5 C pz
Vector 99 Occ=0.000000D+00 E= 6.137399D-01
MO Center= 5.5D-01, -3.4D-02, -6.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 6.443395 2 N s 14 -4.459083 1 O s
159 -4.257680 7 N s 266 -3.839309 12 H s
104 -3.750392 5 C pz 42 3.246241 2 N px
252 -3.086841 11 N py 68 3.049824 3 O s
251 3.045383 11 N px 101 -3.007785 5 C s
Vector 100 Occ=0.000000D+00 E= 6.186944D-01
MO Center= 2.9D-01, 9.2D-02, -5.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.379376 7 N s 41 -4.960376 2 N s
105 -4.592178 5 C s 196 3.841030 9 C s
132 -3.664732 6 N s 108 2.937309 5 C pz
253 2.852472 11 N pz 198 -2.747435 9 C py
192 -2.650349 9 C s 194 -2.450774 9 C py
Vector 101 Occ=0.000000D+00 E= 6.335035D-01
MO Center= 1.3D-01, 1.5D-01, -8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.974740 7 N s 105 -7.042056 5 C s
250 -4.867908 11 N s 41 4.116958 2 N s
104 -3.826502 5 C pz 135 3.744620 6 N pz
196 3.688920 9 C s 134 -3.298830 6 N py
132 -3.101469 6 N s 101 -2.915625 5 C s
Vector 102 Occ=0.000000D+00 E= 6.459240D-01
MO Center= 2.0D-01, 1.4D+00, -9.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.299392 2 N s 162 1.247977 7 N pz
159 1.184670 7 N s 14 -1.091612 1 O s
160 0.919798 7 N px 134 -0.873307 6 N py
266 -0.867752 12 H s 252 -0.757018 11 N py
156 -0.687637 7 N px 128 0.655653 6 N s
Vector 103 Occ=0.000000D+00 E= 6.625485D-01
MO Center= 6.4D-02, 3.0D-01, -3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.947257 5 C s 250 7.552026 11 N s
41 -5.710086 2 N s 194 5.732806 9 C py
196 3.851057 9 C s 108 3.816643 5 C pz
192 -3.708927 9 C s 249 -3.277422 11 N pz
105 -3.213507 5 C s 195 -3.121105 9 C pz
Vector 104 Occ=0.000000D+00 E= 6.752698D-01
MO Center= 3.5D-02, -3.6D-01, 6.6D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.148325 5 C s 105 6.927456 5 C s
14 -5.378081 1 O s 250 -4.508727 11 N s
43 -4.268591 2 N py 196 -4.130937 9 C s
195 4.018681 9 C pz 223 3.425579 10 O s
41 3.294532 2 N s 40 2.988317 2 N pz
Vector 105 Occ=0.000000D+00 E= 6.825429D-01
MO Center= -3.8D-02, 1.1D+00, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.501244 2 N s 196 -7.335966 9 C s
14 -5.240175 1 O s 104 4.419222 5 C pz
107 4.040072 5 C py 68 -4.009022 3 O s
192 3.621952 9 C s 105 3.295615 5 C s
43 -3.198972 2 N py 162 -3.046017 7 N pz
Vector 106 Occ=0.000000D+00 E= 6.899979D-01
MO Center= -3.8D-01, -5.6D-01, 5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.380932 5 C s 68 6.337863 3 O s
105 -6.284703 5 C s 44 -4.756042 2 N pz
159 -4.265694 7 N s 103 3.788966 5 C py
196 3.564375 9 C s 37 3.514792 2 N s
104 -3.511264 5 C pz 108 3.316938 5 C pz
Vector 107 Occ=0.000000D+00 E= 7.197282D-01
MO Center= 3.4D-02, -4.1D-03, -9.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
105 16.046576 5 C s 196 -13.322290 9 C s
108 -8.844713 5 C pz 132 -8.449937 6 N s
101 8.107472 5 C s 223 6.955347 10 O s
14 6.317475 1 O s 250 -5.594547 11 N s
44 5.492536 2 N pz 159 5.367487 7 N s
Vector 108 Occ=0.000000D+00 E= 7.276268D-01
MO Center= -3.0D-02, 2.7D-01, -5.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 10.991957 2 N s 161 -4.096365 7 N py
252 -3.996534 11 N py 250 -3.762222 11 N s
105 -3.584656 5 C s 175 3.443822 8 H s
155 3.152108 7 N s 128 -3.083870 6 N s
104 -3.062088 5 C pz 134 2.963046 6 N py
Vector 109 Occ=0.000000D+00 E= 7.383223D-01
MO Center= 1.3D-01, 3.3D-01, -1.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 15.081438 2 N s 101 8.640212 5 C s
252 -7.295190 11 N py 250 -5.893729 11 N s
161 -5.839649 7 N py 128 -4.750240 6 N s
134 4.660745 6 N py 266 -4.570052 12 H s
132 -4.428049 6 N s 68 -4.262727 3 O s
Vector 110 Occ=0.000000D+00 E= 7.576417D-01
MO Center= -1.0D-01, 5.4D-01, -2.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.770595 9 C s 101 6.743555 5 C s
41 -5.218554 2 N s 223 -5.017746 10 O s
43 -4.373569 2 N py 68 3.974429 3 O s
105 3.128257 5 C s 219 -2.710235 10 O s
135 2.612941 6 N pz 42 2.596110 2 N px
Vector 111 Occ=0.000000D+00 E= 7.623798D-01
MO Center= 7.5D-02, 7.8D-01, -2.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.884610 9 C s 196 6.936479 9 C s
223 -5.656999 10 O s 101 4.473617 5 C s
41 -4.025406 2 N s 68 3.939734 3 O s
108 3.234203 5 C pz 219 -2.995711 10 O s
195 -2.951967 9 C pz 103 2.522136 5 C py
Vector 112 Occ=0.000000D+00 E= 7.985260D-01
MO Center= -2.6D-01, -1.2D+00, 6.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.890759 7 N s 132 -6.987045 6 N s
192 -6.264819 9 C s 250 5.104061 11 N s
196 -4.205070 9 C s 135 3.403585 6 N pz
43 -3.175266 2 N py 134 -3.064610 6 N py
162 2.886831 7 N pz 252 2.375035 11 N py
Vector 113 Occ=0.000000D+00 E= 8.009167D-01
MO Center= 3.4D-02, -1.1D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.072041 2 N s 132 -4.028476 6 N s
159 3.172989 7 N s 196 -1.808040 9 C s
134 -1.798985 6 N py 162 1.788324 7 N pz
253 -1.720336 11 N pz 135 1.607316 6 N pz
38 -1.568373 2 N px 10 1.495579 1 O s
Vector 114 Occ=0.000000D+00 E= 8.034630D-01
MO Center= 9.6D-02, -1.7D-01, -2.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 20.205991 6 N s 159 -16.255127 7 N s
41 -11.639973 2 N s 135 -6.726767 6 N pz
103 -6.331287 5 C py 196 5.975697 9 C s
108 4.898308 5 C pz 162 -3.822567 7 N pz
107 -3.361533 5 C py 133 3.212150 6 N px
Vector 115 Occ=0.000000D+00 E= 8.249382D-01
MO Center= -5.1D-01, 2.3D-01, 8.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -25.828387 7 N s 132 23.956339 6 N s
41 9.087473 2 N s 105 -8.362753 5 C s
135 -6.777089 6 N pz 162 -6.193597 7 N pz
196 5.145822 9 C s 223 -5.036544 10 O s
192 4.818830 9 C s 134 4.158001 6 N py
Vector 116 Occ=0.000000D+00 E= 8.262569D-01
MO Center= -1.2D-01, 5.2D-01, -1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.208895 7 N s 196 -4.784838 9 C s
105 4.249614 5 C s 223 -4.237901 10 O s
195 -4.213604 9 C pz 157 -3.969758 7 N py
132 -3.650937 6 N s 128 -3.609719 6 N s
41 -3.248881 2 N s 250 2.875463 11 N s
Vector 117 Occ=0.000000D+00 E= 8.413309D-01
MO Center= 1.1D-01, -2.1D-01, 7.3D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.607641 7 N s 132 -7.536963 6 N s
250 7.381283 11 N s 192 -6.945589 9 C s
41 -6.637597 2 N s 196 -4.659313 9 C s
68 3.886474 3 O s 248 3.054410 11 N py
195 -3.026842 9 C pz 157 -2.937469 7 N py
Vector 118 Occ=0.000000D+00 E= 8.626815D-01
MO Center= 3.1D-01, 2.7D-01, -5.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.889408 7 N s 132 -3.455017 6 N s
196 -1.520776 9 C s 223 1.421506 10 O s
68 -1.351757 3 O s 135 1.247633 6 N pz
102 -1.223921 5 C px 162 1.226538 7 N pz
134 -1.169030 6 N py 247 1.158798 11 N px
Vector 119 Occ=0.000000D+00 E= 8.781520D-01
MO Center= -2.3D-01, -1.3D-01, 4.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.130827 7 N s 132 -3.025973 6 N s
194 -2.119928 9 C py 196 -1.762533 9 C s
67 1.689229 3 O pz 41 1.634895 2 N s
108 -1.566771 5 C pz 249 1.431676 11 N pz
131 -1.394114 6 N pz 135 1.392492 6 N pz
Vector 120 Occ=0.000000D+00 E= 9.039951D-01
MO Center= 1.1D-01, -1.6D-01, -7.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.093493 7 N s 132 -10.964315 6 N s
41 -7.876094 2 N s 155 -5.583099 7 N s
250 5.233477 11 N s 101 3.458300 5 C s
162 3.341202 7 N pz 246 -3.094329 11 N s
130 2.949894 6 N py 68 2.599694 3 O s
Vector 121 Occ=0.000000D+00 E= 9.157627D-01
MO Center= -7.0D-01, -4.4D-01, 1.1D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.008289 3 O s 196 2.738208 9 C s
37 2.561542 2 N s 108 2.238522 5 C pz
41 -2.185250 2 N s 106 -1.764431 5 C px
103 1.720813 5 C py 105 -1.547254 5 C s
40 -1.499705 2 N pz 101 -1.432131 5 C s
Vector 122 Occ=0.000000D+00 E= 9.378393D-01
MO Center= 1.5D-01, -2.6D-01, -1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.958132 6 N s 105 -5.572263 5 C s
43 5.505713 2 N py 159 -5.224697 7 N s
196 5.244016 9 C s 250 -5.065585 11 N s
14 4.665950 1 O s 104 -4.554236 5 C pz
252 -4.289991 11 N py 246 -3.821693 11 N s
Vector 123 Occ=0.000000D+00 E= 9.543961D-01
MO Center= 1.3D-01, -2.3D-02, 8.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 10.357037 6 N s 159 -6.239704 7 N s
103 -3.928237 5 C py 250 -3.748716 11 N s
155 -3.668181 7 N s 161 -3.559517 7 N py
175 3.337380 8 H s 192 3.190240 9 C s
107 -2.561488 5 C py 10 2.503729 1 O s
Vector 124 Occ=0.000000D+00 E= 9.598334D-01
MO Center= -1.6D-01, 2.4D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.875693 6 N s 159 -15.733710 7 N s
196 8.388993 9 C s 105 -6.935774 5 C s
246 -5.272560 11 N s 192 4.909457 9 C s
68 4.548081 3 O s 41 -4.254739 2 N s
157 3.923299 7 N py 161 3.929717 7 N py
Vector 125 Occ=0.000000D+00 E= 9.902880D-01
MO Center= -7.4D-03, -4.9D-01, 3.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.574200 2 N s 14 -4.517021 1 O s
68 4.120104 3 O s 103 3.581856 5 C py
107 3.473577 5 C py 132 -3.267313 6 N s
38 2.962218 2 N px 101 2.742741 5 C s
43 -2.669300 2 N py 161 2.357064 7 N py
Vector 126 Occ=0.000000D+00 E= 9.995709D-01
MO Center= 4.0D-01, -1.5D-01, -6.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.697264 9 C s 105 -4.342133 5 C s
195 4.085579 9 C pz 246 -3.749657 11 N s
41 -3.579846 2 N s 223 2.824709 10 O s
132 2.775207 6 N s 155 -2.764128 7 N s
192 2.722571 9 C s 14 -2.671368 1 O s
Vector 127 Occ=0.000000D+00 E= 1.002616D+00
MO Center= 3.9D-01, 2.7D-01, -6.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.735556 9 C s 246 -4.280345 11 N s
195 4.156023 9 C pz 223 4.075720 10 O s
105 -3.557060 5 C s 101 3.217810 5 C s
161 3.117963 7 N py 14 -2.905991 1 O s
193 -2.819527 9 C px 43 -2.410854 2 N py
Vector 128 Occ=0.000000D+00 E= 1.014605D+00
MO Center= -4.7D-01, -8.6D-01, 7.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.243120 2 N s 196 -5.247244 9 C s
246 4.998490 11 N s 108 -3.905076 5 C pz
105 3.746458 5 C s 101 -3.727299 5 C s
14 -3.398380 1 O s 155 -3.225577 7 N s
64 3.043249 3 O s 159 -2.806410 7 N s
Vector 129 Occ=0.000000D+00 E= 1.029410D+00
MO Center= -1.7D-02, 1.0D-01, -7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.157610 7 N s 132 -10.025512 6 N s
101 7.512309 5 C s 196 -6.865978 9 C s
250 -5.425593 11 N s 161 -5.392560 7 N py
37 -4.587894 2 N s 105 4.592292 5 C s
108 -4.370500 5 C pz 41 4.253712 2 N s
Vector 130 Occ=0.000000D+00 E= 1.037327D+00
MO Center= -7.4D-01, -1.2D-01, 1.1D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 11.130469 6 N s 159 -10.333251 7 N s
103 -4.044549 5 C py 39 3.829832 2 N py
14 3.537592 1 O s 192 -3.498505 9 C s
68 -2.828969 3 O s 108 -2.407464 5 C pz
135 -2.373554 6 N pz 44 2.247933 2 N pz
Vector 131 Occ=0.000000D+00 E= 1.052207D+00
MO Center= 3.5D-02, -4.7D-01, -2.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.084114 1 O s 192 -4.927038 9 C s
68 -4.657564 3 O s 132 -4.588851 6 N s
196 -3.600644 9 C s 43 3.440342 2 N py
250 3.440137 11 N s 39 3.092656 2 N py
38 -3.004293 2 N px 12 2.727235 1 O py
Vector 132 Occ=0.000000D+00 E= 1.078705D+00
MO Center= 1.2D+00, 4.1D-01, -1.9D+00, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.484051 9 C s 105 5.194868 5 C s
132 4.332736 6 N s 41 4.296601 2 N s
223 -4.092824 10 O s 196 -3.912267 9 C s
219 -3.880496 10 O s 108 -3.773753 5 C pz
246 -3.593732 11 N s 222 -3.049209 10 O pz
Vector 133 Occ=0.000000D+00 E= 1.083179D+00
MO Center= -1.9D-01, -7.9D-02, 4.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.374265 7 N s 132 -9.478778 6 N s
101 6.485221 5 C s 135 5.054418 6 N pz
134 -3.827697 6 N py 196 3.415395 9 C s
162 3.392526 7 N pz 41 -2.531674 2 N s
38 -2.460328 2 N px 105 -2.380155 5 C s
Vector 134 Occ=0.000000D+00 E= 1.098356D+00
MO Center= 7.4D-01, 4.6D-01, -1.4D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.061370 7 N s 132 -2.516324 6 N s
247 -1.386475 11 N px 68 -1.369291 3 O s
220 -1.353821 10 O px 101 -1.148696 5 C s
197 -1.112911 9 C px 162 1.094912 7 N pz
135 1.018441 6 N pz 249 -0.942948 11 N pz
Vector 135 Occ=0.000000D+00 E= 1.107050D+00
MO Center= 2.0D-01, 4.6D-01, -5.7D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 15.797280 6 N s 159 -14.616213 7 N s
105 -5.429527 5 C s 196 4.628757 9 C s
37 -3.969258 2 N s 135 -3.777241 6 N pz
104 3.527518 5 C pz 43 -3.322079 2 N py
223 3.207200 10 O s 162 -3.165573 7 N pz
Vector 136 Occ=0.000000D+00 E= 1.114150D+00
MO Center= 5.6D-02, -3.8D-01, -7.3D-03, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.351669 3 O s 101 -7.283826 5 C s
38 3.993210 2 N px 14 -3.962708 1 O s
44 -3.926718 2 N pz 42 3.820021 2 N px
246 3.068501 11 N s 40 -3.012154 2 N pz
105 -2.893192 5 C s 159 -2.680279 7 N s
Vector 137 Occ=0.000000D+00 E= 1.128970D+00
MO Center= -8.9D-02, -1.2D-01, 1.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.281050 1 O s 68 4.294836 3 O s
41 -4.090830 2 N s 101 -3.777425 5 C s
246 3.339660 11 N s 44 -3.208391 2 N pz
43 2.918544 2 N py 161 -2.519751 7 N py
250 -2.254585 11 N s 192 -2.242232 9 C s
Vector 138 Occ=0.000000D+00 E= 1.146314D+00
MO Center= 2.2D-01, -3.2D-01, -1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.693249 7 N s 132 -6.093052 6 N s
37 5.011599 2 N s 246 4.332159 11 N s
101 -3.812473 5 C s 41 2.978302 2 N s
103 2.725794 5 C py 14 -2.383351 1 O s
161 -2.224037 7 N py 135 1.939791 6 N pz
Vector 139 Occ=0.000000D+00 E= 1.180752D+00
MO Center= 1.1D-01, 5.3D-01, -2.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.555514 7 N s 132 -3.014275 6 N s
14 -1.498800 1 O s 135 1.467567 6 N pz
134 -1.368776 6 N py 37 1.212234 2 N s
162 1.173611 7 N pz 102 -1.034857 5 C px
129 0.954777 6 N px 41 0.859048 2 N s
Vector 140 Occ=0.000000D+00 E= 1.212026D+00
MO Center= 5.2D-03, 7.6D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 13.091526 6 N s 159 -12.439961 7 N s
105 -7.423743 5 C s 196 7.290739 9 C s
155 6.720790 7 N s 128 -6.579017 6 N s
103 6.125141 5 C py 192 -5.904766 9 C s
41 -5.304339 2 N s 108 5.165301 5 C pz
Vector 141 Occ=0.000000D+00 E= 1.226761D+00
MO Center= -1.5D-01, -5.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.348880 7 N s 132 -6.711748 6 N s
101 -6.183721 5 C s 246 4.375687 11 N s
37 3.234942 2 N s 68 -3.139285 3 O s
135 2.111450 6 N pz 67 2.064617 3 O pz
43 1.825681 2 N py 84 1.804691 4 H s
Vector 142 Occ=0.000000D+00 E= 1.255747D+00
MO Center= 2.1D-02, -3.0D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.637758 5 C s 192 -6.251766 9 C s
249 -5.446997 11 N pz 104 -5.274647 5 C pz
128 -4.627208 6 N s 247 3.420554 11 N px
37 3.327238 2 N s 155 3.323521 7 N s
194 3.156569 9 C py 196 3.161463 9 C s
Vector 143 Occ=0.000000D+00 E= 1.281994D+00
MO Center= -1.7D-01, -3.8D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.000501 7 N s 37 -6.310725 2 N s
132 -6.133075 6 N s 104 5.849644 5 C pz
246 5.659604 11 N s 192 -5.095443 9 C s
250 4.904159 11 N s 196 -3.993492 9 C s
105 3.446818 5 C s 41 -3.310724 2 N s
Vector 144 Occ=0.000000D+00 E= 1.312860D+00
MO Center= 5.8D-02, -7.3D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.948390 7 N s 192 -6.345857 9 C s
101 6.059629 5 C s 132 -5.701225 6 N s
249 -3.522750 11 N pz 246 3.273574 11 N s
194 2.861252 9 C py 128 -2.371385 6 N s
37 -2.178471 2 N s 248 2.175128 11 N py
Vector 145 Occ=0.000000D+00 E= 1.328270D+00
MO Center= -1.3D-01, 1.5D-01, 4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -7.480332 9 C s 101 6.918775 5 C s
159 6.856207 7 N s 128 6.211123 6 N s
132 -5.636944 6 N s 249 -4.558243 11 N pz
103 -3.953391 5 C py 158 -3.881602 7 N pz
41 -3.529204 2 N s 161 -3.264376 7 N py
Vector 146 Occ=0.000000D+00 E= 1.337092D+00
MO Center= 1.0D-01, -6.6D-02, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.852369 7 N s 194 -4.682111 9 C py
132 -4.306756 6 N s 128 3.381618 6 N s
161 -3.214859 7 N py 252 -3.147323 11 N py
246 -2.691699 11 N s 250 -2.647728 11 N s
158 -2.489633 7 N pz 43 2.300065 2 N py
Vector 147 Occ=0.000000D+00 E= 1.356891D+00
MO Center= 9.4D-02, -6.4D-03, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.340880 7 N s 192 -3.105346 9 C s
158 -2.636161 7 N pz 132 -2.382903 6 N s
128 2.240251 6 N s 175 -1.895536 8 H s
276 -1.800394 13 H s 266 1.691549 12 H s
42 -1.609369 2 N px 101 1.521351 5 C s
Vector 148 Occ=0.000000D+00 E= 1.368655D+00
MO Center= 1.8D-01, 7.2D-01, -6.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.481226 6 N s 158 -5.450824 7 N pz
156 3.564143 7 N px 41 -3.486896 2 N s
192 -3.503539 9 C s 194 -3.189579 9 C py
68 2.924403 3 O s 101 -2.870860 5 C s
159 2.652623 7 N s 131 -2.431191 6 N pz
Vector 149 Occ=0.000000D+00 E= 1.392547D+00
MO Center= 4.3D-01, 1.8D-02, -7.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.433356 11 N s 250 6.266315 11 N s
266 -4.279759 12 H s 155 -3.809638 7 N s
194 3.643066 9 C py 175 3.357817 8 H s
192 -3.138419 9 C s 159 -2.322184 7 N s
161 -2.261148 7 N py 253 -2.232299 11 N pz
Vector 150 Occ=0.000000D+00 E= 1.405610D+00
MO Center= -1.8D-01, -3.7D-01, 5.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.056189 5 C s 41 -3.844197 2 N s
159 3.629046 7 N s 249 -3.071272 11 N pz
132 -2.859411 6 N s 128 -2.663987 6 N s
84 2.408232 4 H s 155 2.384470 7 N s
194 2.320565 9 C py 158 2.018986 7 N pz
Vector 151 Occ=0.000000D+00 E= 1.453572D+00
MO Center= -2.0D-01, -3.1D-01, 6.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.448916 9 C s 248 -3.731980 11 N py
155 3.400496 7 N s 41 3.289488 2 N s
68 -2.888409 3 O s 103 2.895148 5 C py
39 -2.732421 2 N py 266 -2.608867 12 H s
249 2.352553 11 N pz 194 -2.229020 9 C py
Vector 152 Occ=0.000000D+00 E= 1.486758D+00
MO Center= 1.9D-01, 4.8D-01, -5.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.695843 6 N s 41 -5.394236 2 N s
14 4.924117 1 O s 159 -4.412232 7 N s
101 3.389157 5 C s 175 -3.335197 8 H s
103 -2.989506 5 C py 219 -2.956648 10 O s
43 2.883735 2 N py 249 -2.707005 11 N pz
Vector 153 Occ=0.000000D+00 E= 1.492067D+00
MO Center= 2.3D-01, 5.8D-01, -5.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.717076 2 N s 132 2.651067 6 N s
159 -1.717535 7 N s 68 -1.651262 3 O s
44 1.554353 2 N pz 219 -1.549828 10 O s
175 -1.506946 8 H s 249 -1.425943 11 N pz
266 -1.390728 12 H s 103 -1.329504 5 C py
Vector 154 Occ=0.000000D+00 E= 1.548226D+00
MO Center= -2.6D-01, -4.1D-03, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.575397 3 O s 41 -5.331599 2 N s
132 3.904666 6 N s 42 3.111538 2 N px
159 -2.931462 7 N s 250 -2.938753 11 N s
64 -2.820503 3 O s 248 -2.793293 11 N py
194 -2.510456 9 C py 246 -2.230261 11 N s
Vector 155 Occ=0.000000D+00 E= 1.561247D+00
MO Center= -2.4D-01, -3.7D-01, 6.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 12.960283 2 N s 14 -7.871264 1 O s
68 -5.855166 3 O s 132 -4.306042 6 N s
159 3.841791 7 N s 10 3.226311 1 O s
64 3.028234 3 O s 196 -2.863852 9 C s
108 -2.812969 5 C pz 192 -2.655821 9 C s
Vector 156 Occ=0.000000D+00 E= 1.578778D+00
MO Center= 3.9D-01, 7.6D-01, -9.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 5.288829 9 C s 41 -4.082920 2 N s
196 3.831338 9 C s 159 -3.683328 7 N s
157 3.587291 7 N py 132 3.558349 6 N s
161 3.049989 7 N py 105 -2.792012 5 C s
175 -2.612375 8 H s 219 -2.392880 10 O s
Vector 157 Occ=0.000000D+00 E= 1.595128D+00
MO Center= -4.6D-02, -7.1D-01, 4.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.260524 1 O s 41 -7.611672 2 N s
43 6.440772 2 N py 192 -6.039110 9 C s
68 -5.163517 3 O s 101 -4.550350 5 C s
10 -3.894410 1 O s 42 -3.844855 2 N px
250 3.698048 11 N s 248 3.654352 11 N py
Vector 158 Occ=0.000000D+00 E= 1.618189D+00
MO Center= 2.2D-01, 8.1D-01, -7.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 -5.490334 9 C s 105 5.009738 5 C s
159 5.025482 7 N s 132 -4.044245 6 N s
175 -3.933136 8 H s 157 3.905921 7 N py
155 -3.649815 7 N s 161 3.601521 7 N py
246 3.574643 11 N s 195 3.485320 9 C pz
Vector 159 Occ=0.000000D+00 E= 1.634754D+00
MO Center= -2.9D-03, -5.8D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.665041 9 C s 41 6.073735 2 N s
68 -5.439015 3 O s 37 4.799790 2 N s
219 -4.352335 10 O s 246 -3.673564 11 N s
248 -3.180883 11 N py 252 -2.276713 11 N py
159 2.177873 7 N s 104 -2.157451 5 C pz
Vector 160 Occ=0.000000D+00 E= 1.642791D+00
MO Center= -4.2D-01, -2.7D-01, 6.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.770299 2 N s 68 -4.746516 3 O s
132 -3.939821 6 N s 159 3.016070 7 N s
219 -2.819725 10 O s 103 2.717588 5 C py
104 -2.697348 5 C pz 39 2.639326 2 N py
64 2.399741 3 O s 195 -2.330452 9 C pz
Vector 161 Occ=0.000000D+00 E= 1.672190D+00
MO Center= 1.8D-01, 1.7D-01, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 7.644553 2 N s 101 -6.477566 5 C s
192 6.222088 9 C s 219 -5.387341 10 O s
103 4.776513 5 C py 104 -4.421212 5 C pz
40 -4.238873 2 N pz 195 -3.508436 9 C pz
105 -3.282426 5 C s 128 -3.087647 6 N s
Vector 162 Occ=0.000000D+00 E= 1.686238D+00
MO Center= -1.7D-01, -6.1D-01, 5.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 10.025426 2 N s 104 -8.755503 5 C pz
101 -8.168031 5 C s 39 5.251844 2 N py
102 4.697931 5 C px 68 4.564707 3 O s
105 -4.132188 5 C s 40 -4.015295 2 N pz
196 3.362921 9 C s 103 2.943080 5 C py
Vector 163 Occ=0.000000D+00 E= 1.703680D+00
MO Center= 1.4D-01, -1.9D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.660244 3 O s 132 7.821712 6 N s
14 -7.358484 1 O s 159 -6.604195 7 N s
43 -6.078526 2 N py 219 -5.432447 10 O s
195 -5.320354 9 C pz 41 -4.503293 2 N s
108 4.496036 5 C pz 105 -4.437598 5 C s
Vector 164 Occ=0.000000D+00 E= 1.711861D+00
MO Center= 9.5D-03, 1.9D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.526137 5 C s 128 -6.106958 6 N s
158 3.204877 7 N pz 37 -3.180062 2 N s
14 3.036358 1 O s 246 -2.945807 11 N s
249 -2.870528 11 N pz 266 -2.686542 12 H s
105 2.665951 5 C s 252 -2.623383 11 N py
Vector 165 Occ=0.000000D+00 E= 1.766591D+00
MO Center= -2.9D-01, -7.2D-01, 8.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.487924 5 C s 246 -5.070165 11 N s
103 -4.766421 5 C py 40 3.640896 2 N pz
37 -3.461273 2 N s 249 -3.212886 11 N pz
38 -3.130240 2 N px 250 -2.551630 11 N s
102 2.446574 5 C px 10 2.344088 1 O s
Vector 166 Occ=0.000000D+00 E= 1.792413D+00
MO Center= -1.7D-01, 9.8D-02, 2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.150560 5 C s 128 -6.771463 6 N s
37 -4.286916 2 N s 155 3.755417 7 N s
41 -2.689939 2 N s 131 2.625780 6 N pz
132 -2.073528 6 N s 40 1.851210 2 N pz
158 1.744156 7 N pz 252 -1.748417 11 N py
Vector 167 Occ=0.000000D+00 E= 1.813458D+00
MO Center= 2.2D-01, 5.8D-01, -6.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 7.656380 6 N s 101 -6.899816 5 C s
155 -4.780132 7 N s 37 3.703919 2 N s
105 -3.468671 5 C s 196 2.992476 9 C s
132 2.793199 6 N s 246 -2.798778 11 N s
131 -2.693429 6 N pz 248 2.514180 11 N py
Vector 168 Occ=0.000000D+00 E= 1.860505D+00
MO Center= 9.8D-02, -3.7D-01, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.690236 5 C s 37 -6.986220 2 N s
41 -5.861373 2 N s 265 4.155381 12 H s
159 3.872083 7 N s 246 -3.752783 11 N s
250 3.745574 11 N s 195 -3.301996 9 C pz
132 -3.218743 6 N s 248 3.140608 11 N py
Vector 169 Occ=0.000000D+00 E= 1.921927D+00
MO Center= -8.3D-02, 2.5D-01, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.176733 5 C s 246 -7.778071 11 N s
192 6.692587 9 C s 132 -5.406650 6 N s
128 -4.866889 6 N s 159 4.828513 7 N s
103 3.598137 5 C py 130 3.333098 6 N py
248 -3.327327 11 N py 250 -2.872780 11 N s
Vector 170 Occ=0.000000D+00 E= 1.935550D+00
MO Center= 4.5D-01, 3.8D-01, -9.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 11.861213 11 N s 192 -10.985490 9 C s
155 10.808990 7 N s 128 -9.297363 6 N s
132 -7.449724 6 N s 103 6.854553 5 C py
195 -6.743729 9 C pz 159 5.022838 7 N s
250 4.533251 11 N s 37 4.079121 2 N s
Vector 171 Occ=0.000000D+00 E= 1.944000D+00
MO Center= -3.2D-01, -4.8D-01, 6.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.220478 7 N s 192 -3.388885 9 C s
252 1.864918 11 N py 195 -1.785634 9 C pz
174 -1.658597 8 H s 248 1.564341 11 N py
266 1.549063 12 H s 250 1.445177 11 N s
159 -1.426133 7 N s 101 -1.392859 5 C s
Vector 172 Occ=0.000000D+00 E= 1.978789D+00
MO Center= 1.7D-01, -2.6D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 9.835170 11 N s 159 7.429132 7 N s
132 -7.043917 6 N s 192 -4.516922 9 C s
155 -4.348249 7 N s 101 -3.682868 5 C s
105 -2.919750 5 C s 161 -2.900036 7 N py
265 -2.703553 12 H s 162 2.539630 7 N pz
Vector 173 Occ=0.000000D+00 E= 2.011770D+00
MO Center= -2.6D-01, 3.0D-01, 2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.532008 7 N s 132 -14.661309 6 N s
155 -11.940118 7 N s 128 10.905268 6 N s
196 -5.472844 9 C s 246 5.284353 11 N s
135 5.182073 6 N pz 131 -4.876027 6 N pz
158 -4.452869 7 N pz 162 3.989380 7 N pz
Vector 174 Occ=0.000000D+00 E= 2.055170D+00
MO Center= -1.5D-01, 6.8D-01, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.497207 11 N s 174 4.141316 8 H s
132 3.368106 6 N s 195 -3.239481 9 C pz
157 -3.153952 7 N py 161 -3.047925 7 N py
155 -2.899001 7 N s 101 -2.651165 5 C s
134 2.547610 6 N py 192 -2.551833 9 C s
Vector 175 Occ=0.000000D+00 E= 2.070850D+00
MO Center= 6.4D-01, 3.3D-01, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.272838 2 N s 64 -1.491254 3 O s
250 -1.417897 11 N s 101 -1.251854 5 C s
207 -1.172508 9 C d 0 220 -1.063254 10 O px
44 -1.010979 2 N pz 104 -0.941633 5 C pz
192 0.938664 9 C s 39 0.837057 2 N py
Vector 176 Occ=0.000000D+00 E= 2.098309D+00
MO Center= -2.6D-03, -5.2D-01, 3.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 4.007182 2 N s 101 -3.096438 5 C s
10 -2.698064 1 O s 192 2.617369 9 C s
275 2.451613 13 H s 196 1.817353 9 C s
250 -1.789947 11 N s 132 1.769393 6 N s
11 1.606659 1 O px 104 -1.600355 5 C pz
Vector 177 Occ=0.000000D+00 E= 2.123571D+00
MO Center= -1.6D-01, -4.5D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 6.328029 6 N s 159 5.723172 7 N s
155 -5.389694 7 N s 275 3.851670 13 H s
132 -3.369296 6 N s 103 -2.992177 5 C py
131 -2.912492 6 N pz 37 -2.854824 2 N s
68 -2.821469 3 O s 104 2.721299 5 C pz
Vector 178 Occ=0.000000D+00 E= 2.182538D+00
MO Center= -7.8D-02, 1.1D-01, 1.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.868371 6 N s 41 -4.493391 2 N s
83 4.154281 4 H s 64 -4.131380 3 O s
159 -4.147443 7 N s 250 3.960077 11 N s
219 -3.654450 10 O s 108 3.604222 5 C pz
195 -3.597174 9 C pz 105 -3.422757 5 C s
Vector 179 Occ=0.000000D+00 E= 2.226881D+00
MO Center= -1.4D-01, -2.8D-01, 3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.480474 5 C s 250 -4.916680 11 N s
37 -4.450887 2 N s 265 -4.234041 12 H s
159 4.005562 7 N s 105 3.609324 5 C s
10 3.566154 1 O s 103 -3.383197 5 C py
40 2.840050 2 N pz 275 -2.669406 13 H s
Vector 180 Occ=0.000000D+00 E= 2.272502D+00
MO Center= -4.6D-01, -8.1D-01, 1.1D+00, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 -4.018012 6 N s 83 3.995775 4 H s
275 3.777944 13 H s 10 -3.607732 1 O s
64 -3.123473 3 O s 101 2.831783 5 C s
67 -2.245798 3 O pz 155 2.189969 7 N s
104 -1.978838 5 C pz 11 1.907482 1 O px
Vector 181 Occ=0.000000D+00 E= 2.330255D+00
MO Center= -2.4D-01, -1.6D+00, 1.2D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.077484 1 O s 39 5.670760 2 N py
37 -3.560279 2 N s 41 3.290600 2 N s
12 3.074830 1 O py 38 -2.836189 2 N px
103 -2.799263 5 C py 128 2.499927 6 N s
64 -2.353121 3 O s 159 2.130349 7 N s
Vector 182 Occ=0.000000D+00 E= 2.365976D+00
MO Center= -1.0D+00, -5.5D-01, 1.6D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.369380 3 O s 37 -7.009888 2 N s
41 6.948336 2 N s 38 3.721527 2 N px
40 -3.683438 2 N pz 65 3.391746 3 O px
246 2.542492 11 N s 196 -2.449563 9 C s
103 2.416105 5 C py 67 -2.192928 3 O pz
Vector 183 Occ=0.000000D+00 E= 2.457311D+00
MO Center= 5.2D-01, 7.0D-02, -8.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.282415 2 N s 37 -2.795252 2 N s
68 -2.451968 3 O s 192 -2.234431 9 C s
132 2.183652 6 N s 196 -2.073609 9 C s
206 1.999340 9 C d -1 12 1.839932 1 O py
159 -1.784907 7 N s 108 -1.717479 5 C pz
Vector 184 Occ=0.000000D+00 E= 2.478949D+00
MO Center= -2.4D-01, -5.2D-01, 5.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 7.051907 2 N s 37 -3.020277 2 N s
196 -2.394846 9 C s 68 -2.213740 3 O s
108 -2.091293 5 C pz 14 -2.080263 1 O s
107 1.861208 5 C py 83 1.814557 4 H s
115 -1.378467 5 C d -1 10 1.186523 1 O s
Vector 185 Occ=0.000000D+00 E= 2.528756D+00
MO Center= -2.7D-01, -5.6D-01, 6.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.910059 6 N s 159 -3.256152 7 N s
196 2.295966 9 C s 10 2.048708 1 O s
118 1.903628 5 C d 2 105 -1.782069 5 C s
219 -1.785854 10 O s 246 -1.781478 11 N s
64 -1.758710 3 O s 249 -1.749883 11 N pz
Vector 186 Occ=0.000000D+00 E= 2.562964D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -9.576397 10 O s 192 9.274186 9 C s
195 -4.790575 9 C pz 222 -4.620048 10 O pz
159 -4.490406 7 N s 223 -4.428445 10 O s
132 3.689539 6 N s 128 -3.370744 6 N s
104 -3.350131 5 C pz 155 2.886691 7 N s
Vector 187 Occ=0.000000D+00 E= 2.645839D+00
MO Center= -4.1D-01, -9.7D-01, 1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.930500 1 O s 43 2.782067 2 N py
68 -2.054648 3 O s 192 -1.604432 9 C s
44 1.366321 2 N pz 67 1.355775 3 O pz
10 -1.188444 1 O s 107 -1.181438 5 C py
155 1.173582 7 N s 12 1.143838 1 O py
Vector 188 Occ=0.000000D+00 E= 2.700694D+00
MO Center= 6.2D-01, 4.1D-01, -1.2D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 1.469979 9 C px 185 -0.984555 9 C px
192 0.894697 9 C s 14 -0.841824 1 O s
276 -0.818753 13 H s 43 -0.808971 2 N py
191 0.794038 9 C pz 41 0.768144 2 N s
193 -0.711683 9 C px 68 0.680756 3 O s
Vector 189 Occ=0.000000D+00 E= 2.774491D+00
MO Center= -7.9D-01, -1.4D+00, 1.9D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.155347 2 N s 68 -3.297937 3 O s
14 -3.093464 1 O s 37 1.842247 2 N s
83 1.846417 4 H s 101 -1.833176 5 C s
108 -1.750578 5 C pz 275 1.665485 13 H s
107 1.641114 5 C py 44 1.606235 2 N pz
Vector 190 Occ=0.000000D+00 E= 2.801854D+00
MO Center= -1.8D-01, -2.8D-01, 4.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.272859 3 O s 42 1.977720 2 N px
14 -1.605651 1 O s 159 1.460753 7 N s
43 -1.408754 2 N py 132 -1.251279 6 N s
98 1.147234 5 C px 250 -1.140208 11 N s
265 -1.030443 12 H s 155 -0.908517 7 N s
Vector 191 Occ=0.000000D+00 E= 2.921482D+00
MO Center= 3.9D-01, 6.2D-01, -8.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.514704 7 N s 265 4.401224 12 H s
132 4.196164 6 N s 248 4.152342 11 N py
101 -3.756153 5 C s 105 -3.746973 5 C s
174 -3.756557 8 H s 157 3.519060 7 N py
250 2.771906 11 N s 196 2.049841 9 C s
Vector 192 Occ=0.000000D+00 E= 3.094494D+00
MO Center= 2.7D-01, 9.6D-01, -8.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.385302 7 N s 132 -7.378909 6 N s
250 6.483197 11 N s 192 -5.997648 9 C s
246 4.975087 11 N s 174 4.549566 8 H s
41 -4.252261 2 N s 157 -4.220379 7 N py
248 3.376935 11 N py 101 -3.081709 5 C s
Vector 193 Occ=0.000000D+00 E= 3.145399D+00
MO Center= 4.9D-01, 3.8D-01, -9.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
200 -0.722538 9 C d -2 132 0.688176 6 N s
159 -0.678447 7 N s 250 -0.666706 11 N s
128 0.659594 6 N s 41 0.598660 2 N s
205 0.466487 9 C d -2 275 -0.451066 13 H s
109 0.443318 5 C d -2 201 -0.422155 9 C d -1
Vector 194 Occ=0.000000D+00 E= 3.172396D+00
MO Center= 3.3D-01, 1.9D-01, -6.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 1.586373 11 N s 132 -1.142483 6 N s
192 -1.050993 9 C s 159 1.024810 7 N s
64 0.968810 3 O s 103 0.857880 5 C py
41 0.827221 2 N s 10 -0.658141 1 O s
38 0.654323 2 N px 130 0.625874 6 N py
Vector 195 Occ=0.000000D+00 E= 3.187531D+00
MO Center= 5.6D-01, 5.1D-01, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 3.964141 11 N s 246 -2.914178 11 N s
159 -2.675619 7 N s 192 2.615463 9 C s
128 -2.527425 6 N s 155 2.423590 7 N s
105 -2.268226 5 C s 132 2.180918 6 N s
219 -2.064876 10 O s 196 1.796145 9 C s
Vector 196 Occ=0.000000D+00 E= 3.228699D+00
MO Center= 2.3D-01, 4.5D-02, -4.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.183272 5 C s 159 1.171437 7 N s
132 -0.888832 6 N s 192 -0.864335 9 C s
135 0.613011 6 N pz 37 -0.597556 2 N s
83 0.599579 4 H s 250 -0.556755 11 N s
105 0.534762 5 C s 247 0.529879 11 N px
Vector 197 Occ=0.000000D+00 E= 3.258122D+00
MO Center= 3.5D-01, 2.3D-03, -5.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.251371 5 C s 128 -2.951062 6 N s
155 2.232420 7 N s 37 -2.171219 2 N s
41 2.101743 2 N s 246 -2.088226 11 N s
132 -1.569843 6 N s 190 -1.524685 9 C py
250 1.521684 11 N s 103 1.357757 5 C py
Vector 198 Occ=0.000000D+00 E= 3.316480D+00
MO Center= 3.5D-01, 4.5D-01, -8.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.703695 7 N s 128 3.583227 6 N s
103 -2.468756 5 C py 37 -1.785286 2 N s
130 -1.591334 6 N py 99 -1.493644 5 C py
249 -1.432726 11 N pz 250 -1.412639 11 N s
41 1.287784 2 N s 190 1.279537 9 C py
Vector 199 Occ=0.000000D+00 E= 3.321674D+00
MO Center= 4.0D-01, 4.5D-01, -8.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.355326 7 N s 128 -2.657386 6 N s
103 1.696627 5 C py 37 1.393268 2 N s
41 -1.338476 2 N s 190 -1.309634 9 C py
130 1.262785 6 N py 249 1.246660 11 N pz
99 1.127107 5 C py 250 1.081232 11 N s
Vector 200 Occ=0.000000D+00 E= 3.395004D+00
MO Center= 5.6D-01, 5.0D-01, -1.1D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.891360 7 N s 250 -2.156280 11 N s
101 1.891649 5 C s 157 -1.755405 7 N py
194 -1.676112 9 C py 206 -1.627256 9 C d -1
161 -1.350288 7 N py 132 -1.305689 6 N s
198 -1.200972 9 C py 174 1.183497 8 H s
Vector 201 Occ=0.000000D+00 E= 3.436361D+00
MO Center= 4.7D-01, 2.4D-02, -7.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.669862 9 C s 132 -3.291872 6 N s
159 2.709644 7 N s 128 -2.535264 6 N s
265 -2.295448 12 H s 248 -2.251516 11 N py
103 2.200164 5 C py 37 1.879297 2 N s
99 1.725545 5 C py 250 -1.714538 11 N s
Vector 202 Occ=0.000000D+00 E= 3.450522D+00
MO Center= 1.2D-01, 1.4D-02, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.533839 5 C s 249 -3.071491 11 N pz
159 -2.812291 7 N s 192 -2.641931 9 C s
41 -2.359043 2 N s 104 -2.306253 5 C pz
128 -2.073363 6 N s 37 1.871478 2 N s
196 1.826764 9 C s 247 1.765606 11 N px
Vector 203 Occ=0.000000D+00 E= 3.502842D+00
MO Center= -2.9D-03, 1.6D+00, -6.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.897039 7 N px 148 -0.739182 7 N px
159 -0.705338 7 N s 154 0.587180 7 N pz
132 0.580625 6 N s 14 -0.512745 1 O s
125 0.494725 6 N px 177 0.489865 8 H px
105 -0.471253 5 C s 129 -0.473532 6 N px
Vector 204 Occ=0.000000D+00 E= 3.543715D+00
MO Center= -1.7D-02, 6.7D-02, 1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.100286 11 N s 250 3.035119 11 N s
248 2.741740 11 N py 101 -2.588262 5 C s
104 2.497695 5 C pz 37 -2.339118 2 N s
265 2.162578 12 H s 159 -2.076702 7 N s
132 1.991443 6 N s 40 1.917124 2 N pz
Vector 205 Occ=0.000000D+00 E= 3.555689D+00
MO Center= -2.5D-04, 6.9D-02, 5.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 5.806304 2 N s 250 -4.102032 11 N s
248 -3.896479 11 N py 132 -3.757104 6 N s
155 -2.754374 7 N s 196 -2.447088 9 C s
37 -2.372246 2 N s 161 -2.283572 7 N py
105 2.241883 5 C s 195 2.248253 9 C pz
Vector 206 Occ=0.000000D+00 E= 3.616577D+00
MO Center= 3.9D-01, 1.5D-01, -7.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 6.628516 11 N s 219 -3.863952 10 O s
37 -3.673736 2 N s 195 -2.936298 9 C pz
248 2.820083 11 N py 191 -2.517484 9 C pz
104 2.118597 5 C pz 100 1.856174 5 C pz
155 1.646678 7 N s 194 1.503248 9 C py
Vector 207 Occ=0.000000D+00 E= 3.654913D+00
MO Center= 6.8D-01, -5.9D-01, -8.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.792161 11 N px 268 0.678656 12 H px
239 -0.652773 11 N px 38 -0.622530 2 N px
41 -0.567444 2 N s 246 0.549866 11 N s
248 0.526280 11 N py 250 0.527320 11 N s
132 0.514685 6 N s 245 0.510317 11 N pz
Vector 208 Occ=0.000000D+00 E= 3.721445D+00
MO Center= -4.6D-01, -6.1D-01, 9.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.224717 2 N s 38 1.155866 2 N px
34 -1.081603 2 N px 14 -1.069280 1 O s
43 -0.932387 2 N py 30 0.824481 2 N px
36 -0.813598 2 N pz 32 0.600343 2 N pz
105 -0.589315 5 C s 101 -0.562748 5 C s
Vector 209 Occ=0.000000D+00 E= 3.751414D+00
MO Center= -2.2D-01, 1.3D+00, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.028291 2 N s 125 -0.982138 6 N px
246 0.816412 11 N s 159 -0.778683 7 N s
121 0.745582 6 N px 135 -0.659400 6 N pz
101 -0.639380 5 C s 132 0.638094 6 N s
177 0.616530 8 H px 127 -0.549678 6 N pz
Vector 210 Occ=0.000000D+00 E= 3.763148D+00
MO Center= -5.7D-01, -9.8D-01, 1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 4.369628 2 N s 246 2.814497 11 N s
159 -2.549313 7 N s 132 2.196946 6 N s
101 -2.156349 5 C s 68 -1.204904 3 O s
223 -1.086083 10 O s 14 -1.075614 1 O s
175 -1.072071 8 H s 161 1.006182 7 N py
Vector 211 Occ=0.000000D+00 E= 3.797359D+00
MO Center= -1.9D-01, 8.4D-02, 4.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.599502 9 C s 159 1.503309 7 N s
175 -1.469032 8 H s 161 1.428091 7 N py
101 1.363634 5 C s 252 1.355091 11 N py
135 1.300345 6 N pz 134 -1.159813 6 N py
246 1.153645 11 N s 39 -1.099764 2 N py
Vector 212 Occ=0.000000D+00 E= 3.825540D+00
MO Center= -3.2D-01, -3.4D-01, 7.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 6.017771 6 N s 159 -5.538849 7 N s
135 -1.795492 6 N pz 162 -1.687134 7 N pz
192 1.444121 9 C s 196 1.449980 9 C s
105 -1.355998 5 C s 219 -1.165469 10 O s
161 1.065857 7 N py 175 -0.972171 8 H s
Vector 213 Occ=0.000000D+00 E= 3.869491D+00
MO Center= -5.7D-01, -3.5D-01, 1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.986075 7 N s 41 -1.494975 2 N s
132 -1.369029 6 N s 104 1.082312 5 C pz
266 1.079500 12 H s 37 -1.003729 2 N s
249 0.958308 11 N pz 250 -0.877231 11 N s
86 -0.833670 4 H px 155 -0.807970 7 N s
Vector 214 Occ=0.000000D+00 E= 3.889226D+00
MO Center= 2.8D-02, 6.0D-01, -3.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.914549 7 N s 132 -2.370554 6 N s
104 1.175438 5 C pz 192 -1.094932 9 C s
247 -1.037228 11 N px 266 1.027198 12 H s
249 0.898271 11 N pz 135 0.834841 6 N pz
246 0.813302 11 N s 219 0.801463 10 O s
Vector 215 Occ=0.000000D+00 E= 3.902841D+00
MO Center= -2.4D-01, -6.8D-01, 5.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.159732 7 N s 132 3.102307 6 N s
192 1.600926 9 C s 249 -1.284437 11 N pz
246 -1.129842 11 N s 68 1.064596 3 O s
196 1.053447 9 C s 104 -1.040655 5 C pz
219 -0.986814 10 O s 266 -0.937801 12 H s
Vector 216 Occ=0.000000D+00 E= 3.953130D+00
MO Center= 6.6D-01, -4.1D-01, -9.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 1.116054 11 N px 249 0.823584 11 N pz
243 -0.816854 11 N px 268 0.733580 12 H px
239 0.628188 11 N px 271 -0.536118 12 H px
41 0.516982 2 N s 102 -0.517593 5 C px
245 -0.510949 11 N pz 159 0.500421 7 N s
Vector 217 Occ=0.000000D+00 E= 3.965541D+00
MO Center= -3.7D-01, -5.4D-01, 7.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.568708 2 N s 101 -2.889573 5 C s
132 2.660341 6 N s 105 -2.434124 5 C s
159 -2.371103 7 N s 155 2.351044 7 N s
41 2.188897 2 N s 196 1.851867 9 C s
104 -1.678587 5 C pz 128 -1.630034 6 N s
Vector 218 Occ=0.000000D+00 E= 4.025557D+00
MO Center= 1.4D-01, 1.7D-01, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.387628 5 C s 37 -2.892178 2 N s
159 2.798858 7 N s 155 -2.502323 7 N s
192 2.016715 9 C s 266 -1.933095 12 H s
105 1.829024 5 C s 128 1.723437 6 N s
158 -1.694341 7 N pz 104 1.683705 5 C pz
Vector 219 Occ=0.000000D+00 E= 4.048266D+00
MO Center= -2.0D-01, 1.7D-01, 3.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.015082 11 N s 192 -2.545978 9 C s
37 -2.447822 2 N s 196 -1.941185 9 C s
155 1.813038 7 N s 104 1.655558 5 C pz
105 1.461671 5 C s 157 -1.368925 7 N py
159 1.348754 7 N s 191 -1.097721 9 C pz
Vector 220 Occ=0.000000D+00 E= 4.056504D+00
MO Center= -5.6D-01, -1.4D+00, 1.3D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.914568 1 O s 159 1.896524 7 N s
276 -1.711998 13 H s 84 -1.363613 4 H s
192 -1.308845 9 C s 37 -1.146035 2 N s
101 1.087818 5 C s 132 -1.038710 6 N s
41 -0.990818 2 N s 105 0.957231 5 C s
Vector 221 Occ=0.000000D+00 E= 4.075982D+00
MO Center= -7.1D-01, -8.9D-01, 1.7D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.421637 6 N s 155 -2.161246 7 N s
246 -2.055479 11 N s 192 1.966235 9 C s
84 -1.754338 4 H s 128 1.707428 6 N s
159 -1.624541 7 N s 103 -1.580418 5 C py
101 1.526688 5 C s 39 1.159435 2 N py
Vector 222 Occ=0.000000D+00 E= 4.155961D+00
MO Center= 4.5D-01, 4.3D-01, -9.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.564372 9 C s 248 -2.791112 11 N py
101 2.717671 5 C s 246 -2.647630 11 N s
157 1.821802 7 N py 196 1.806100 9 C s
128 -1.766573 6 N s 252 -1.750029 11 N py
159 -1.719596 7 N s 195 1.694789 9 C pz
Vector 223 Occ=0.000000D+00 E= 4.174062D+00
MO Center= 3.3D-01, -1.7D-01, -4.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.605504 7 N s 132 5.355187 6 N s
101 -4.331689 5 C s 249 2.744773 11 N pz
105 -2.690467 5 C s 250 2.137236 11 N s
196 2.032356 9 C s 246 1.918628 11 N s
158 -1.829320 7 N pz 135 -1.812450 6 N pz
Vector 224 Occ=0.000000D+00 E= 4.236703D+00
MO Center= -4.4D-01, -4.0D-01, 8.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.887312 6 N s 159 -4.140005 7 N s
246 -2.117646 11 N s 250 -1.958521 11 N s
128 1.650413 6 N s 192 1.599604 9 C s
196 1.600596 9 C s 10 -1.528090 1 O s
35 -1.440533 2 N py 155 -1.433383 7 N s
Vector 225 Occ=0.000000D+00 E= 4.407090D+00
MO Center= -2.8D-01, 2.1D-02, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 4.328397 6 N s 101 -2.538682 5 C s
159 2.281101 7 N s 155 -2.199802 7 N s
132 -1.490791 6 N s 158 -1.456897 7 N pz
103 -1.299704 5 C py 246 -1.279999 11 N s
131 -1.204977 6 N pz 41 1.189818 2 N s
Vector 226 Occ=0.000000D+00 E= 4.581545D+00
MO Center= -3.2D-01, 1.9D-01, 4.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 5.707889 6 N s 159 4.921976 7 N s
155 -4.114485 7 N s 132 -3.832790 6 N s
37 -2.185337 2 N s 158 -2.022540 7 N pz
131 -1.669932 6 N pz 192 1.572549 9 C s
99 -1.477537 5 C py 41 1.416926 2 N s
Vector 227 Occ=0.000000D+00 E= 4.632651D+00
MO Center= 2.6D-02, 1.3D+00, -6.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.093735 6 N s 159 -1.948343 7 N s
155 1.856921 7 N s 128 -1.645356 6 N s
192 -1.588548 9 C s 196 1.454639 9 C s
105 -1.368800 5 C s 219 1.124910 10 O s
174 -0.869980 8 H s 246 0.789905 11 N s
Vector 228 Occ=0.000000D+00 E= 4.638297D+00
MO Center= 1.9D-01, 1.2D+00, -7.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.837456 6 N s 159 -2.394495 7 N s
192 -1.995621 9 C s 105 -1.774116 5 C s
196 1.779946 9 C s 155 1.688034 7 N s
219 1.590918 10 O s 174 -1.296999 8 H s
246 1.047818 11 N s 128 -0.948434 6 N s
Vector 229 Occ=0.000000D+00 E= 4.681707D+00
MO Center= -1.2D-01, 4.1D-01, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.709598 5 C s 37 -4.485859 2 N s
155 2.154146 7 N s 159 -2.027420 7 N s
103 -1.898872 5 C py 128 -1.491907 6 N s
40 1.480426 2 N pz 246 -1.426238 11 N s
158 1.358710 7 N pz 249 -1.121506 11 N pz
Vector 230 Occ=0.000000D+00 E= 4.730949D+00
MO Center= -2.8D-01, 9.6D-01, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 0.561355 6 N d -2 163 0.442335 7 N d -2
137 0.425501 6 N d -1 140 -0.425382 6 N d 2
141 -0.393409 6 N d -2 42 0.368558 2 N px
10 0.344993 1 O s 275 -0.332900 13 H s
47 0.322400 2 N d 0 37 -0.314782 2 N s
Vector 231 Occ=0.000000D+00 E= 4.779021D+00
MO Center= 1.0D-01, -2.8D-01, -6.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.595994 11 N d 0 43 0.587726 2 N py
102 0.569973 5 C px 67 0.535327 3 O pz
39 0.530432 2 N py 14 0.517758 1 O s
10 0.476025 1 O s 54 0.466247 2 N d 2
49 -0.458386 2 N d 2 38 -0.444296 2 N px
Vector 232 Occ=0.000000D+00 E= 4.806989D+00
MO Center= -2.1D-01, 9.6D-02, 3.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.952956 5 C s 41 -0.636543 2 N s
45 -0.563501 2 N d -2 50 0.526703 2 N d -2
64 -0.489236 3 O s 37 -0.470548 2 N s
40 0.401112 2 N pz 105 0.392542 5 C s
46 -0.383563 2 N d -1 128 -0.345567 6 N s
Vector 233 Occ=0.000000D+00 E= 4.844243D+00
MO Center= -1.3D-01, 3.4D-01, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.326516 5 C s 128 -4.967120 6 N s
155 1.921874 7 N s 103 1.796082 5 C py
246 -1.687055 11 N s 252 -1.291446 11 N py
37 -1.116211 2 N s 130 1.069740 6 N py
131 1.031161 6 N pz 266 -0.914005 12 H s
Vector 234 Occ=0.000000D+00 E= 4.859602D+00
MO Center= -4.8D-02, 3.7D-01, -6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.121038 5 C s 128 -0.777597 6 N s
41 -0.500402 2 N s 129 -0.497863 6 N px
246 -0.495839 11 N s 138 -0.484014 6 N d 0
47 0.476122 2 N d 0 10 0.463758 1 O s
170 0.440809 7 N d 0 52 -0.435236 2 N d 0
Vector 235 Occ=0.000000D+00 E= 4.891365D+00
MO Center= 4.2D-02, 4.0D-01, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.869989 5 C s 246 -0.912531 11 N s
14 -0.872009 1 O s 37 -0.822129 2 N s
68 0.764412 3 O s 43 -0.697449 2 N py
42 0.637642 2 N px 163 -0.600499 7 N d -2
128 -0.588867 6 N s 9 -0.568143 1 O pz
Vector 236 Occ=0.000000D+00 E= 4.896218D+00
MO Center= -1.7D-01, -7.3D-01, 6.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.079227 5 C s 37 -2.167897 2 N s
105 2.165715 5 C s 128 -2.125876 6 N s
246 -1.963371 11 N s 196 -1.462013 9 C s
41 1.333565 2 N s 108 -1.215771 5 C pz
44 1.167759 2 N pz 250 -1.024614 11 N s
Vector 237 Occ=0.000000D+00 E= 4.922649D+00
MO Center= -1.9D-01, -9.9D-02, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.866334 5 C s 155 2.871300 7 N s
128 -2.831746 6 N s 159 -2.468015 7 N s
105 2.317514 5 C s 132 2.197344 6 N s
196 -1.989570 9 C s 131 1.650820 6 N pz
246 -1.655750 11 N s 68 -1.582385 3 O s
Vector 238 Occ=0.000000D+00 E= 4.938235D+00
MO Center= -9.2D-02, 1.7D-01, -4.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 2.760113 6 N s 159 -2.205001 7 N s
155 1.702700 7 N s 246 -1.710835 11 N s
130 -1.410633 6 N py 101 -1.292006 5 C s
134 1.112407 6 N py 195 -1.109039 9 C pz
103 -1.052567 5 C py 135 -1.046772 6 N pz
Vector 239 Occ=0.000000D+00 E= 4.957531D+00
MO Center= 8.2D-01, 5.5D-01, -1.6D+00, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 1.013868 10 O px 212 -0.810633 10 O px
220 -0.693411 10 O px 218 0.610584 10 O pz
214 -0.490946 10 O pz 222 -0.427817 10 O pz
101 -0.421573 5 C s 224 0.393665 10 O px
43 0.376635 2 N py 68 -0.357417 3 O s
Vector 240 Occ=0.000000D+00 E= 4.994485D+00
MO Center= 3.2D-03, -1.7D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.740522 5 C s 105 0.617136 5 C s
246 -0.618113 11 N s 52 -0.569667 2 N d 0
108 -0.553576 5 C pz 196 -0.546094 9 C s
250 -0.547271 11 N s 114 0.527965 5 C d -2
141 0.522316 6 N d -2 254 0.460159 11 N d -2
Vector 241 Occ=0.000000D+00 E= 5.008025D+00
MO Center= -2.8D-01, 1.1D+00, 5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.080703 6 N s 159 -5.076073 7 N s
155 -2.126122 7 N s 37 -2.063756 2 N s
192 1.973364 9 C s 103 -1.562287 5 C py
130 -1.540246 6 N py 128 1.516556 6 N s
195 1.373527 9 C pz 161 1.268550 7 N py
Vector 242 Occ=0.000000D+00 E= 5.048620D+00
MO Center= 5.3D-01, -1.5D-02, -8.7D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.940469 5 C s 216 0.665413 10 O px
105 0.633286 5 C s 37 -0.583498 2 N s
132 -0.579926 6 N s 116 -0.561311 5 C d 0
259 -0.548761 11 N d -2 263 0.521057 11 N d 2
212 -0.517965 10 O px 128 -0.493362 6 N s
Vector 243 Occ=0.000000D+00 E= 5.088936D+00
MO Center= -4.3D-01, -5.8D-01, 9.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.177480 5 C s 105 1.274463 5 C s
246 -1.211915 11 N s 41 -1.133170 2 N s
159 0.941286 7 N s 104 -0.833640 5 C pz
132 -0.794646 6 N s 250 -0.696625 11 N s
44 0.671396 2 N pz 61 -0.625126 3 O px
Vector 244 Occ=0.000000D+00 E= 5.125430D+00
MO Center= 1.4D-01, 1.2D+00, -7.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.706113 7 N s 132 2.852810 6 N s
128 -2.241792 6 N s 105 -2.133574 5 C s
159 -2.102087 7 N s 192 -1.651030 9 C s
196 1.390227 9 C s 131 1.327415 6 N pz
195 -1.295170 9 C pz 104 -1.248826 5 C pz
Vector 245 Occ=0.000000D+00 E= 5.147858D+00
MO Center= 4.4D-01, -2.9D-01, -6.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.843324 5 C s 41 -2.259748 2 N s
37 -2.120075 2 N s 104 1.593318 5 C pz
128 -1.574274 6 N s 132 1.493438 6 N s
40 1.340853 2 N pz 192 1.184418 9 C s
103 -1.156909 5 C py 246 -1.073640 11 N s
Vector 246 Occ=0.000000D+00 E= 5.200692D+00
MO Center= 6.1D-01, -3.7D-01, -8.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.088125 5 C s 246 -1.469711 11 N s
41 -1.232115 2 N s 248 1.170576 11 N py
266 1.078643 12 H s 261 -0.999029 11 N d 0
196 0.912902 9 C s 262 -0.883837 11 N d 1
37 -0.873098 2 N s 249 -0.861094 11 N pz
Vector 247 Occ=0.000000D+00 E= 5.261373D+00
MO Center= -3.3D-01, 4.8D-01, 3.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.020932 7 N s 41 2.009703 2 N s
132 1.958431 6 N s 128 -1.808026 6 N s
10 1.214781 1 O s 131 1.192043 6 N pz
104 -1.076559 5 C pz 39 0.950045 2 N py
103 0.903555 5 C py 100 -0.850694 5 C pz
Vector 248 Occ=0.000000D+00 E= 5.313709D+00
MO Center= -2.7D-01, 5.1D-01, 1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 3.453656 6 N s 159 -3.415109 7 N s
155 2.124859 7 N s 246 2.067712 11 N s
158 1.896191 7 N pz 131 1.765397 6 N pz
101 -1.512809 5 C s 130 -1.510577 6 N py
128 -1.383006 6 N s 64 -1.313054 3 O s
Vector 249 Occ=0.000000D+00 E= 5.318687D+00
MO Center= -2.4D-01, -8.7D-01, 7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 1.614074 6 N s 159 -1.195523 7 N s
10 -1.174280 1 O s 132 1.102535 6 N s
103 -1.012082 5 C py 118 0.989067 5 C d 2
260 -0.967903 11 N d -1 130 -0.954463 6 N py
249 -0.942295 11 N pz 194 0.911713 9 C py
Vector 250 Occ=0.000000D+00 E= 5.405796D+00
MO Center= 9.8D-02, 5.2D-02, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.390928 5 C pz 265 2.296894 12 H s
250 2.162967 11 N s 155 -2.098308 7 N s
41 -2.010156 2 N s 37 -1.846333 2 N s
248 1.692532 11 N py 105 -1.608279 5 C s
246 1.425819 11 N s 108 1.396675 5 C pz
Vector 251 Occ=0.000000D+00 E= 5.450324D+00
MO Center= 4.1D-01, 4.6D-01, -8.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.388132 7 N s 132 -2.400464 6 N s
157 -1.708328 7 N py 174 1.627816 8 H s
194 -1.616240 9 C py 37 -1.584988 2 N s
245 1.308488 11 N pz 104 1.297565 5 C pz
206 -1.271787 9 C d -1 161 -1.257833 7 N py
Vector 252 Occ=0.000000D+00 E= 5.535101D+00
MO Center= -6.6D-01, -7.3D-01, 1.3D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.069078 3 O s 159 1.907480 7 N s
132 -1.722929 6 N s 68 -1.666889 3 O s
100 -1.113960 5 C pz 36 -1.090800 2 N pz
83 -1.022247 4 H s 61 0.905609 3 O px
265 -0.871755 12 H s 115 0.848652 5 C d -1
Vector 253 Occ=0.000000D+00 E= 5.651105D+00
MO Center= -7.8D-03, -2.8D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 1.954406 9 C s 14 1.759628 1 O s
155 -1.681842 7 N s 10 -1.591456 1 O s
68 -1.564296 3 O s 174 1.128605 8 H s
101 1.117799 5 C s 196 1.044201 9 C s
37 -1.027649 2 N s 64 1.030571 3 O s
Vector 254 Occ=0.000000D+00 E= 5.740433D+00
MO Center= 9.4D-02, 3.9D-01, -3.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.902845 7 N s 265 2.779325 12 H s
174 -2.554175 8 H s 128 -2.413524 6 N s
250 2.395205 11 N s 249 1.526211 11 N pz
248 1.512840 11 N py 14 1.439281 1 O s
172 -1.429979 7 N d 2 103 1.404632 5 C py
Vector 255 Occ=0.000000D+00 E= 5.880426D+00
MO Center= 2.4D-01, -4.7D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.052290 7 N s 246 -4.674987 11 N s
132 4.593946 6 N s 68 2.228240 3 O s
196 1.710332 9 C s 161 1.675008 7 N py
192 1.577672 9 C s 14 -1.465028 1 O s
128 1.433373 6 N s 64 -1.335659 3 O s
Vector 256 Occ=0.000000D+00 E= 5.917403D+00
MO Center= -2.2D-01, 8.2D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
128 2.074945 6 N s 246 -1.673979 11 N s
103 -1.474244 5 C py 159 -1.315387 7 N s
154 -1.075102 7 N pz 127 -0.996920 6 N pz
153 0.996350 7 N py 14 -0.971790 1 O s
130 -0.933000 6 N py 68 0.898850 3 O s
Vector 257 Occ=0.000000D+00 E= 6.073094D+00
MO Center= 8.3D-01, 3.7D-01, -1.5D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.486231 7 N s 219 -5.389042 10 O s
132 5.310275 6 N s 192 4.071932 9 C s
196 3.181894 9 C s 191 -2.448614 9 C pz
105 -2.429983 5 C s 195 -2.083590 9 C pz
41 -1.988524 2 N s 218 -1.838852 10 O pz
Vector 258 Occ=0.000000D+00 E= 6.145335D+00
MO Center= -8.3D-01, -6.3D-01, 1.5D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
63 1.545874 3 O pz 159 -1.441002 7 N s
132 1.384089 6 N s 41 -1.347082 2 N s
219 1.304728 10 O s 68 1.171732 3 O s
34 -1.104711 2 N px 36 1.075750 2 N pz
128 0.922098 6 N s 59 -0.907357 3 O pz
Vector 259 Occ=0.000000D+00 E= 6.175528D+00
MO Center= 6.4D-02, -8.3D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 2.884894 10 O s 104 2.195847 5 C pz
159 2.043820 7 N s 192 -1.948829 9 C s
37 -1.732000 2 N s 105 1.733188 5 C s
132 -1.727905 6 N s 246 1.680283 11 N s
41 -1.650489 2 N s 115 -1.599473 5 C d -1
Vector 260 Occ=0.000000D+00 E= 6.709785D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 0.855199 10 O d -2 228 0.562182 10 O d -1
231 -0.472353 10 O d 2 232 -0.456330 10 O d -2
233 -0.299918 10 O d -1 236 0.252619 10 O d 2
205 0.221107 9 C d -2 206 0.143322 9 C d -1
230 0.120482 10 O d 1 247 0.120844 11 N px
Vector 261 Occ=0.000000D+00 E= 6.767449D+00
MO Center= 1.3D+00, 7.2D-01, -2.4D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.588428 9 C s 195 -1.411178 9 C pz
105 -1.332384 5 C s 219 -1.315973 10 O s
155 1.144326 7 N s 246 0.856515 11 N s
231 0.852080 10 O d 2 159 -0.783980 7 N s
223 -0.770766 10 O s 108 0.766430 5 C pz
Vector 262 Occ=0.000000D+00 E= 6.777701D+00
MO Center= -9.2D-01, -9.1D-01, 1.7D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.136049 7 N s 128 0.791854 6 N s
196 -0.686572 9 C s 39 0.680687 2 N py
132 -0.680701 6 N s 10 0.652569 1 O s
103 -0.650956 5 C py 40 0.630941 2 N pz
72 0.593682 3 O d -2 73 0.541284 3 O d -1
Vector 263 Occ=0.000000D+00 E= 6.800385D+00
MO Center= -2.4D-01, -1.8D+00, 1.3D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.443874 5 C s 37 -1.269356 2 N s
105 1.271121 5 C s 246 -1.147654 11 N s
41 -1.132809 2 N s 132 0.917190 6 N s
40 0.781530 2 N pz 21 0.755131 1 O d 1
103 -0.734205 5 C py 250 -0.695630 11 N s
Vector 264 Occ=0.000000D+00 E= 6.829287D+00
MO Center= -6.3D-01, -1.4D+00, 1.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 1.025981 11 N s 41 -0.759462 2 N s
19 0.725851 1 O d -1 155 0.722904 7 N s
73 -0.713806 3 O d -1 159 -0.688520 7 N s
10 -0.649669 1 O s 128 -0.567853 6 N s
246 0.510109 11 N s 24 -0.504875 1 O d -1
Vector 265 Occ=0.000000D+00 E= 6.846820D+00
MO Center= -8.0D-01, -1.2D+00, 1.7D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -1.862208 5 C s 37 1.723669 2 N s
41 1.305554 2 N s 105 -1.160900 5 C s
39 0.778717 2 N py 196 0.774581 9 C s
104 -0.691714 5 C pz 132 0.693659 6 N s
14 -0.663282 1 O s 76 0.645052 3 O d 2
Vector 266 Occ=0.000000D+00 E= 6.948484D+00
MO Center= -1.2D+00, -7.5D-01, 1.9D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.601750 3 O s 159 -1.179177 7 N s
128 -0.996620 6 N s 68 0.987203 3 O s
65 0.971698 3 O px 246 0.868211 11 N s
103 0.840777 5 C py 40 -0.763281 2 N pz
72 0.732398 3 O d -2 83 -0.734891 4 H s
Vector 267 Occ=0.000000D+00 E= 6.974357D+00
MO Center= 1.4D+00, 8.4D-01, -2.6D+00, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
229 0.880752 10 O d 0 234 -0.677862 10 O d 0
230 -0.549976 10 O d 1 220 -0.507155 10 O px
207 -0.488510 9 C d 0 231 -0.432522 10 O d 2
235 0.422760 10 O d 1 236 0.331732 10 O d 2
222 -0.306093 10 O pz 208 0.291256 9 C d 1
Vector 268 Occ=0.000000D+00 E= 7.013029D+00
MO Center= -5.4D-01, -1.5D+00, 1.5D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.790355 1 O s 159 -1.792625 7 N s
41 1.442955 2 N s 39 1.403114 2 N py
14 1.233403 1 O s 101 -1.154727 5 C s
104 -1.119786 5 C pz 11 -1.107701 1 O px
132 1.089918 6 N s 40 -1.071192 2 N pz
Vector 269 Occ=0.000000D+00 E= 7.087711D+00
MO Center= -1.3D+00, -6.3D-01, 2.0D+00, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.785173 3 O s 68 2.662364 3 O s
37 -1.757214 2 N s 39 -1.585705 2 N py
159 -1.586955 7 N s 14 -1.391407 1 O s
38 1.377478 2 N px 65 1.244037 3 O px
83 -1.154344 4 H s 10 -1.085070 1 O s
Vector 270 Occ=0.000000D+00 E= 7.101507D+00
MO Center= -2.0D-01, -2.0D+00, 1.3D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 3.119140 2 N s 10 -2.298904 1 O s
14 -1.992915 1 O s 43 -1.135303 2 N py
192 1.122344 9 C s 132 1.012401 6 N s
196 0.993899 9 C s 103 0.911993 5 C py
39 -0.883857 2 N py 68 0.872202 3 O s
Vector 271 Occ=0.000000D+00 E= 7.148240D+00
MO Center= 1.4D+00, 8.6D-01, -2.7D+00, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.494202 9 C s 219 -2.521346 10 O s
132 2.256366 6 N s 159 -2.094632 7 N s
223 -1.670916 10 O s 222 -1.495942 10 O pz
196 1.151870 9 C s 250 -1.106168 11 N s
246 -1.039666 11 N s 230 0.886028 10 O d 1
Vector 272 Occ=0.000000D+00 E= 7.193565D+00
MO Center= 1.4D+00, 8.6D-01, -2.6D+00, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 1.298213 9 C d -1 221 1.067425 10 O py
228 -0.965013 10 O d -1 233 0.941378 10 O d -1
246 0.836335 11 N s 248 0.819900 11 N py
205 -0.630396 9 C d -2 192 -0.601056 9 C s
157 0.518973 7 N py 155 -0.506124 7 N s
Vector 273 Occ=0.000000D+00 E= 7.313909D+00
MO Center= -4.6D-01, -1.6D+00, 1.5D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.454530 1 O s 68 -2.419314 3 O s
275 1.701623 13 H s 12 1.611558 1 O py
43 1.602630 2 N py 67 1.294768 3 O pz
39 1.230581 2 N py 159 1.216536 7 N s
38 -1.171868 2 N px 132 -1.112390 6 N s
Vector 274 Occ=0.000000D+00 E= 7.355790D+00
MO Center= -1.0D+00, -9.8D-01, 1.8D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.809556 2 N s 83 -1.635027 4 H s
67 1.510681 3 O pz 159 1.480792 7 N s
132 -1.165413 6 N s 12 -1.006426 1 O py
68 -0.995701 3 O s 275 -0.881333 13 H s
64 0.850355 3 O s 91 0.755905 4 H pz
Vector 275 Occ=0.000000D+00 E= 2.384543D+01
MO Center= 1.2D-01, 3.6D-02, -2.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 1.998014 5 C s 92 -1.805910 5 C s
101 -1.687046 5 C s 246 1.277322 11 N s
192 -1.227136 9 C s 184 1.053434 9 C s
37 1.029603 2 N s 183 -0.951565 9 C s
219 0.921402 10 O s 97 -0.853392 5 C s
Vector 276 Occ=0.000000D+00 E= 2.403470D+01
MO Center= 6.5D-01, 4.8D-01, -1.3D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.019085 9 C s 183 -1.809984 9 C s
219 1.712728 10 O s 192 -1.199424 9 C s
196 1.095096 9 C s 93 -1.063536 5 C s
188 -1.052711 9 C s 105 -1.011982 5 C s
92 0.953669 5 C s 195 0.937963 9 C pz
Vector 277 Occ=0.000000D+00 E= 3.530539D+01
MO Center= -2.0D-01, 6.1D-01, 8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.423190 5 C s 147 -1.372673 7 N s
29 -1.304648 2 N s 146 1.291604 7 N s
28 1.224786 2 N s 120 -1.152593 6 N s
119 1.085030 6 N s 128 -0.890938 6 N s
250 -0.849247 11 N s 192 0.795511 9 C s
Vector 278 Occ=0.000000D+00 E= 3.548827D+01
MO Center= -2.6D-01, 1.5D-01, 3.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.732965 2 N s 28 1.617843 2 N s
147 1.374823 7 N s 146 -1.286544 7 N s
192 -0.649375 9 C s 250 0.640942 11 N s
104 0.575209 5 C pz 41 -0.538487 2 N s
33 0.508793 2 N s 120 0.502615 6 N s
Vector 279 Occ=0.000000D+00 E= 3.552434D+01
MO Center= 4.8D-02, 5.2D-01, -2.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
120 -1.363598 6 N s 238 -1.367051 11 N s
119 1.275526 6 N s 237 1.280726 11 N s
147 1.015397 7 N s 146 -0.949362 7 N s
128 -0.866148 6 N s 103 0.752253 5 C py
29 0.723259 2 N s 159 -0.720372 7 N s
Vector 280 Occ=0.000000D+00 E= 3.560553D+01
MO Center= 2.2D-01, 3.0D-01, -4.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -1.718485 11 N s 237 1.605982 11 N s
120 1.355011 6 N s 119 -1.264376 6 N s
246 -1.029530 11 N s 128 0.892110 6 N s
147 -0.675666 7 N s 195 0.641810 9 C pz
146 0.630220 7 N s 105 0.621231 5 C s
Vector 281 Occ=0.000000D+00 E= 4.985323D+01
MO Center= -6.4D-01, -1.4D+00, 1.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.212238 2 N s 2 1.764712 1 O s
1 -1.688091 1 O s 56 1.544675 3 O s
55 -1.477824 3 O s 14 -1.075868 1 O s
68 -0.856743 3 O s 10 0.681124 1 O s
64 0.553312 3 O s 108 -0.542523 5 C pz
Vector 282 Occ=0.000000D+00 E= 4.988881D+01
MO Center= -7.9D-01, -1.2D+00, 1.6D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 -1.746745 3 O s 55 1.669686 3 O s
2 1.551575 1 O s 1 -1.482912 1 O s
68 1.062327 3 O s 14 -0.910923 1 O s
64 -0.767735 3 O s 10 0.687603 1 O s
43 -0.648582 2 N py 132 0.644208 6 N s
Vector 283 Occ=0.000000D+00 E= 4.997464D+01
MO Center= 1.4D+00, 8.4D-01, -2.6D+00, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 -2.333410 10 O s 210 2.229092 10 O s
195 -0.744892 9 C pz 219 -0.701701 10 O s
128 -0.533241 6 N s 223 -0.446057 10 O s
215 0.422699 10 O s 155 0.407463 7 N s
193 0.402397 9 C px 105 -0.397664 5 C s
center of mass
--------------
x = 0.06119528 y = -0.01720645 z = -0.13221790
moments of inertia (a.u.)
------------------
1722.552732782591 -130.228730821901 531.915541281697
-130.228730821901 1365.385428304007 504.513439647949
531.915541281697 504.513439647949 982.539348519154
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 2.000000 -33.000000 -33.000000 68.000000
1 1 0 0 -0.718183 -1.988303 -1.988303 3.258422
1 0 1 0 -0.961851 1.013248 1.013248 -2.988347
1 0 0 1 1.865362 4.173362 4.173362 -6.481362
2 2 0 0 -32.107416 -96.869273 -96.869273 161.631130
2 1 1 0 3.018323 -32.087658 -32.087658 67.193639
2 1 0 1 -5.416191 135.471832 135.471832 -276.359856
2 0 2 0 -9.490585 -187.256450 -187.256450 365.022316
2 0 1 1 -11.493658 126.821610 126.821610 -265.136879
2 0 0 2 -16.664827 -284.258803 -284.258803 551.852778
Task times cpu: 144.7s wall: 145.3s
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-180060.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 33 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.26597928724808811
Task times cpu: 2.0s wall: 2.1s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-180060.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 34 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.32179367273062054
Task times cpu: 2.0s wall: 2.1s
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 57
current total bytes 0 0
maximum total bytes 106088 35035832
maximum total K-bytes 107 35036
maximum total M-bytes 1 36
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: 12003.2s wall: 12043.3s
# MYMACHINENAME: Eric Bylaska - arrow11.emsl.pnl.gov :MYMACHINENAME